Entering Gaussian System, Link 0=g16 Input=isavuconazole_2113413_wB97XD_opt_tetrahydrofuran.com Output=isavuconazole_2113413_wB97XD_opt_tetrahydrofuran.log Initial command: /opt/g16/l1.exe "/tmp/Gau-31172.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= 31174. 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 31-Mar-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # wB97XD/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, so lvent=tetrahydrofuran) ---------------------------------------------------------------------- 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=20,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 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=20,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=20/2; 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 1.64844 5.27565 7.26757 F -1.12825 8.03447 3.88231 F 3.87381 9.70913 3.9165 O 3.11365 5.65071 4.84822 H 3.31835 5.41658 3.91801 N 5.30958 7.41393 0.94252 N 4.44893 5.99874 2.47175 N 4.99195 7.08002 3.08212 N 2.039 7.51339 8.4637 N -0.44759 9.38124 15.41821 C 4.66329 6.25166 1.1926 C 5.49295 7.90882 2.15158 C 4.94067 7.19868 4.52822 C 3.53186 6.95064 5.03638 C 2.42138 8.03862 4.92148 C 1.0577 7.56622 4.56662 C 0.10426 8.44528 4.20718 C 0.34477 9.8665 4.40636 C 1.63098 10.24806 4.3452 C 2.6583 9.40886 4.42677 C 3.0621 7.57352 6.28736 C 2.28594 6.89628 7.346 C 1.0054 5.48924 8.84396 C 1.31299 6.72934 9.33066 C 0.93625 7.27998 10.64676 C 0.3899 6.47171 11.65035 C 0.03063 7.00738 12.87678 C 0.21924 8.37175 13.12206 C 0.77152 9.18722 12.12903 C 1.1259 8.64221 10.90467 C -0.14962 8.93082 14.39237 H 4.34064 5.57051 0.41825 H 5.96575 8.84849 2.39681 H 0.83546 6.50806 4.6175 H -0.46862 10.48537 4.78072 H 3.69001 8.35522 6.70442 H 0.43454 4.70223 9.31578 H 0.25238 5.40819 11.48286 H -0.39073 6.37427 13.65027 H 0.91889 10.24458 12.32169 H 1.55529 9.26755 10.13039 H 5.30629 8.1869 4.79783 H 5.59085 6.43799 4.97119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7433 estimate D2E/DX2 ! ! R2 R(1,23) 1.7158 estimate D2E/DX2 ! ! R3 R(2,17) 1.3392 estimate D2E/DX2 ! ! R4 R(3,20) 1.352 estimate D2E/DX2 ! ! R5 R(4,5) 0.9808 estimate D2E/DX2 ! ! R6 R(4,14) 1.3785 estimate D2E/DX2 ! ! R7 R(6,11) 1.3532 estimate D2E/DX2 ! ! R8 R(6,12) 1.3192 estimate D2E/DX2 ! ! R9 R(7,8) 1.3552 estimate D2E/DX2 ! ! R10 R(7,11) 1.3214 estimate D2E/DX2 ! ! R11 R(8,12) 1.3431 estimate D2E/DX2 ! ! R12 R(8,13) 1.4519 estimate D2E/DX2 ! ! R13 R(9,22) 1.3004 estimate D2E/DX2 ! ! R14 R(9,24) 1.376 estimate D2E/DX2 ! ! R15 R(10,31) 1.1593 estimate D2E/DX2 ! ! R16 R(11,32) 1.0806 estimate D2E/DX2 ! ! R17 R(12,33) 1.0801 estimate D2E/DX2 ! ! R18 R(13,14) 1.5181 estimate D2E/DX2 ! ! R19 R(13,42) 1.0876 estimate D2E/DX2 ! ! R20 R(13,43) 1.0944 estimate D2E/DX2 ! ! R21 R(14,15) 1.5589 estimate D2E/DX2 ! ! R22 R(14,21) 1.4743 estimate D2E/DX2 ! ! R23 R(15,16) 1.4862 estimate D2E/DX2 ! ! R24 R(15,20) 1.476 estimate D2E/DX2 ! ! R25 R(15,21) 1.5788 estimate D2E/DX2 ! ! R26 R(16,17) 1.3457 estimate D2E/DX2 ! ! R27 R(16,34) 1.0824 estimate D2E/DX2 ! ! R28 R(17,18) 1.4551 estimate D2E/DX2 ! ! R29 R(18,19) 1.343 estimate D2E/DX2 ! ! R30 R(18,35) 1.0885 estimate D2E/DX2 ! ! R31 R(19,20) 1.329 estimate D2E/DX2 ! ! R32 R(21,22) 1.4771 estimate D2E/DX2 ! ! R33 R(21,36) 1.0859 estimate D2E/DX2 ! ! R34 R(23,24) 1.3672 estimate D2E/DX2 ! ! R35 R(23,37) 1.0807 estimate D2E/DX2 ! ! R36 R(24,25) 1.4756 estimate D2E/DX2 ! ! R37 R(25,26) 1.3996 estimate D2E/DX2 ! ! R38 R(25,30) 1.3993 estimate D2E/DX2 ! ! R39 R(26,27) 1.3857 estimate D2E/DX2 ! ! R40 R(26,38) 1.0854 estimate D2E/DX2 ! ! R41 R(27,28) 1.399 estimate D2E/DX2 ! ! R42 R(27,39) 1.0847 estimate D2E/DX2 ! ! R43 R(28,29) 1.3986 estimate D2E/DX2 ! ! R44 R(28,31) 1.4361 estimate D2E/DX2 ! ! R45 R(29,30) 1.3862 estimate D2E/DX2 ! ! R46 R(29,40) 1.0848 estimate D2E/DX2 ! ! R47 R(30,41) 1.0839 estimate D2E/DX2 ! ! A1 A(22,1,23) 88.8537 estimate D2E/DX2 ! ! A2 A(5,4,14) 106.9329 estimate D2E/DX2 ! ! A3 A(11,6,12) 102.6634 estimate D2E/DX2 ! ! A4 A(8,7,11) 102.6078 estimate D2E/DX2 ! ! A5 A(7,8,12) 109.2554 estimate D2E/DX2 ! ! A6 A(7,8,13) 119.9776 estimate D2E/DX2 ! ! A7 A(12,8,13) 130.7557 estimate D2E/DX2 ! ! A8 A(22,9,24) 111.7966 estimate D2E/DX2 ! ! A9 A(6,11,7) 114.883 estimate D2E/DX2 ! ! A10 A(6,11,32) 123.4762 estimate D2E/DX2 ! ! A11 A(7,11,32) 121.6408 estimate D2E/DX2 ! ! A12 A(6,12,8) 110.5878 estimate D2E/DX2 ! ! A13 A(6,12,33) 126.5329 estimate D2E/DX2 ! ! A14 A(8,12,33) 122.8767 estimate D2E/DX2 ! ! A15 A(8,13,14) 110.6611 estimate D2E/DX2 ! ! A16 A(8,13,42) 108.0168 estimate D2E/DX2 ! ! A17 A(8,13,43) 108.9884 estimate D2E/DX2 ! ! A18 A(14,13,42) 112.176 estimate D2E/DX2 ! ! A19 A(14,13,43) 107.5954 estimate D2E/DX2 ! ! A20 A(42,13,43) 109.3597 estimate D2E/DX2 ! ! A21 A(4,14,13) 112.9511 estimate D2E/DX2 ! ! A22 A(4,14,15) 115.5938 estimate D2E/DX2 ! ! A23 A(4,14,21) 114.6818 estimate D2E/DX2 ! ! A24 A(13,14,15) 121.4926 estimate D2E/DX2 ! ! A25 A(13,14,21) 120.7106 estimate D2E/DX2 ! ! A26 A(14,15,16) 116.7058 estimate D2E/DX2 ! ! A27 A(14,15,20) 123.9381 estimate D2E/DX2 ! ! A28 A(16,15,20) 111.2448 estimate D2E/DX2 ! ! A29 A(16,15,21) 119.034 estimate D2E/DX2 ! ! A30 A(20,15,21) 119.89 estimate D2E/DX2 ! ! A31 A(15,16,17) 120.4139 estimate D2E/DX2 ! ! A32 A(15,16,34) 119.2022 estimate D2E/DX2 ! ! A33 A(17,16,34) 120.3753 estimate D2E/DX2 ! ! A34 A(2,17,16) 121.096 estimate D2E/DX2 ! ! A35 A(2,17,18) 119.0087 estimate D2E/DX2 ! ! A36 A(16,17,18) 118.9689 estimate D2E/DX2 ! ! A37 A(17,18,19) 115.4391 estimate D2E/DX2 ! ! A38 A(17,18,35) 118.613 estimate D2E/DX2 ! ! A39 A(19,18,35) 124.7366 estimate D2E/DX2 ! ! A40 A(18,19,20) 123.9249 estimate D2E/DX2 ! ! A41 A(3,20,15) 118.4892 estimate D2E/DX2 ! ! A42 A(3,20,19) 122.1091 estimate D2E/DX2 ! ! A43 A(15,20,19) 118.8626 estimate D2E/DX2 ! ! A44 A(14,21,22) 125.5814 estimate D2E/DX2 ! ! A45 A(14,21,36) 116.4723 estimate D2E/DX2 ! ! A46 A(15,21,22) 122.8117 estimate D2E/DX2 ! ! A47 A(15,21,36) 110.7851 estimate D2E/DX2 ! ! A48 A(22,21,36) 111.0158 estimate D2E/DX2 ! ! A49 A(1,22,9) 114.2296 estimate D2E/DX2 ! ! A50 A(1,22,21) 125.8845 estimate D2E/DX2 ! ! A51 A(9,22,21) 119.8816 estimate D2E/DX2 ! ! A52 A(1,23,24) 110.8324 estimate D2E/DX2 ! ! A53 A(1,23,37) 120.5586 estimate D2E/DX2 ! ! A54 A(24,23,37) 128.6057 estimate D2E/DX2 ! ! A55 A(9,24,23) 114.282 estimate D2E/DX2 ! ! A56 A(9,24,25) 118.9492 estimate D2E/DX2 ! ! A57 A(23,24,25) 126.7657 estimate D2E/DX2 ! ! A58 A(24,25,26) 121.5815 estimate D2E/DX2 ! ! A59 A(24,25,30) 119.5427 estimate D2E/DX2 ! ! A60 A(26,25,30) 118.8758 estimate D2E/DX2 ! ! A61 A(25,26,27) 120.8365 estimate D2E/DX2 ! ! A62 A(25,26,38) 120.3092 estimate D2E/DX2 ! ! A63 A(27,26,38) 118.8498 estimate D2E/DX2 ! ! A64 A(26,27,28) 119.8161 estimate D2E/DX2 ! ! A65 A(26,27,39) 120.4105 estimate D2E/DX2 ! ! A66 A(28,27,39) 119.7724 estimate D2E/DX2 ! ! A67 A(27,28,29) 119.8265 estimate D2E/DX2 ! ! A68 A(27,28,31) 120.0077 estimate D2E/DX2 ! ! A69 A(29,28,31) 120.1654 estimate D2E/DX2 ! ! A70 A(28,29,30) 119.9212 estimate D2E/DX2 ! ! A71 A(28,29,40) 119.7258 estimate D2E/DX2 ! ! A72 A(30,29,40) 120.353 estimate D2E/DX2 ! ! A73 A(25,30,29) 120.7219 estimate D2E/DX2 ! ! A74 A(25,30,41) 118.9237 estimate D2E/DX2 ! ! A75 A(29,30,41) 120.3544 estimate D2E/DX2 ! ! A76 L(10,31,28,39,-1) 179.9515 estimate D2E/DX2 ! ! A77 L(10,31,28,39,-2) 180.0069 estimate D2E/DX2 ! ! D1 D(23,1,22,9) 0.6299 estimate D2E/DX2 ! ! D2 D(23,1,22,21) 179.8757 estimate D2E/DX2 ! ! D3 D(22,1,23,24) -0.6804 estimate D2E/DX2 ! ! D4 D(22,1,23,37) 178.7175 estimate D2E/DX2 ! ! D5 D(5,4,14,13) -48.3252 estimate D2E/DX2 ! ! D6 D(5,4,14,15) 97.9643 estimate D2E/DX2 ! ! D7 D(5,4,14,21) 168.0665 estimate D2E/DX2 ! ! D8 D(12,6,11,7) -0.4933 estimate D2E/DX2 ! ! D9 D(12,6,11,32) 179.5444 estimate D2E/DX2 ! ! D10 D(11,6,12,8) 0.4943 estimate D2E/DX2 ! ! D11 D(11,6,12,33) -178.9289 estimate D2E/DX2 ! ! D12 D(11,7,8,12) 0.0442 estimate D2E/DX2 ! ! D13 D(11,7,8,13) 178.9515 estimate D2E/DX2 ! ! D14 D(8,7,11,6) 0.2849 estimate D2E/DX2 ! ! D15 D(8,7,11,32) -179.752 estimate D2E/DX2 ! ! D16 D(7,8,12,6) -0.3589 estimate D2E/DX2 ! ! D17 D(7,8,12,33) 179.0891 estimate D2E/DX2 ! ! D18 D(13,8,12,6) -179.1093 estimate D2E/DX2 ! ! D19 D(13,8,12,33) 0.3388 estimate D2E/DX2 ! ! D20 D(7,8,13,14) -49.3726 estimate D2E/DX2 ! ! D21 D(7,8,13,42) -172.5234 estimate D2E/DX2 ! ! D22 D(7,8,13,43) 68.7541 estimate D2E/DX2 ! ! D23 D(12,8,13,14) 129.2655 estimate D2E/DX2 ! ! D24 D(12,8,13,42) 6.1146 estimate D2E/DX2 ! ! D25 D(12,8,13,43) -112.6078 estimate D2E/DX2 ! ! D26 D(24,9,22,1) -0.3923 estimate D2E/DX2 ! ! D27 D(24,9,22,21) -179.6876 estimate D2E/DX2 ! ! D28 D(22,9,24,23) -0.1548 estimate D2E/DX2 ! ! D29 D(22,9,24,25) -179.5676 estimate D2E/DX2 ! ! D30 D(8,13,14,4) 66.7648 estimate D2E/DX2 ! ! D31 D(8,13,14,15) -77.2907 estimate D2E/DX2 ! ! D32 D(8,13,14,21) -152.0669 estimate D2E/DX2 ! ! D33 D(42,13,14,4) -172.527 estimate D2E/DX2 ! ! D34 D(42,13,14,15) 43.4175 estimate D2E/DX2 ! ! D35 D(42,13,14,21) -31.3587 estimate D2E/DX2 ! ! D36 D(43,13,14,4) -52.2081 estimate D2E/DX2 ! ! D37 D(43,13,14,15) 163.7363 estimate D2E/DX2 ! ! D38 D(43,13,14,21) 88.9601 estimate D2E/DX2 ! ! D39 D(4,14,15,16) -2.5583 estimate D2E/DX2 ! ! D40 D(4,14,15,20) -148.3962 estimate D2E/DX2 ! ! D41 D(13,14,15,16) 140.6191 estimate D2E/DX2 ! ! D42 D(13,14,15,20) -5.2189 estimate D2E/DX2 ! ! D43 D(4,14,21,22) 4.2698 estimate D2E/DX2 ! ! D44 D(4,14,21,36) 152.3598 estimate D2E/DX2 ! ! D45 D(13,14,21,22) -136.2767 estimate D2E/DX2 ! ! D46 D(13,14,21,36) 11.8134 estimate D2E/DX2 ! ! D47 D(14,15,16,17) -167.7249 estimate D2E/DX2 ! ! D48 D(14,15,16,34) 13.3409 estimate D2E/DX2 ! ! D49 D(20,15,16,17) -17.7144 estimate D2E/DX2 ! ! D50 D(20,15,16,34) 163.3514 estimate D2E/DX2 ! ! D51 D(21,15,16,17) 128.1104 estimate D2E/DX2 ! ! D52 D(21,15,16,34) -50.8238 estimate D2E/DX2 ! ! D53 D(14,15,20,3) 6.8871 estimate D2E/DX2 ! ! D54 D(14,15,20,19) 178.6471 estimate D2E/DX2 ! ! D55 D(16,15,20,3) -140.551 estimate D2E/DX2 ! ! D56 D(16,15,20,19) 31.209 estimate D2E/DX2 ! ! D57 D(21,15,20,3) 73.9546 estimate D2E/DX2 ! ! D58 D(21,15,20,19) -114.2854 estimate D2E/DX2 ! ! D59 D(16,15,21,22) -11.6281 estimate D2E/DX2 ! ! D60 D(16,15,21,36) -146.1458 estimate D2E/DX2 ! ! D61 D(20,15,21,22) 131.2239 estimate D2E/DX2 ! ! D62 D(20,15,21,36) -3.2938 estimate D2E/DX2 ! ! D63 D(15,16,17,2) 179.8732 estimate D2E/DX2 ! ! D64 D(15,16,17,18) -11.2509 estimate D2E/DX2 ! ! D65 D(34,16,17,2) -1.2052 estimate D2E/DX2 ! ! D66 D(34,16,17,18) 167.6707 estimate D2E/DX2 ! ! D67 D(2,17,18,19) -161.5663 estimate D2E/DX2 ! ! D68 D(2,17,18,35) 30.4063 estimate D2E/DX2 ! ! D69 D(16,17,18,19) 29.3228 estimate D2E/DX2 ! ! D70 D(16,17,18,35) -138.7045 estimate D2E/DX2 ! ! D71 D(17,18,19,20) -15.9969 estimate D2E/DX2 ! ! D72 D(35,18,19,20) 151.1998 estimate D2E/DX2 ! ! D73 D(18,19,20,3) 156.5165 estimate D2E/DX2 ! ! D74 D(18,19,20,15) -14.9312 estimate D2E/DX2 ! ! D75 D(14,21,22,1) -5.8665 estimate D2E/DX2 ! ! D76 D(14,21,22,9) 173.3403 estimate D2E/DX2 ! ! D77 D(15,21,22,1) 70.1617 estimate D2E/DX2 ! ! D78 D(15,21,22,9) -110.6315 estimate D2E/DX2 ! ! D79 D(36,21,22,1) -155.4103 estimate D2E/DX2 ! ! D80 D(36,21,22,9) 23.7965 estimate D2E/DX2 ! ! D81 D(1,23,24,9) 0.6266 estimate D2E/DX2 ! ! D82 D(1,23,24,25) 179.9852 estimate D2E/DX2 ! ! D83 D(37,23,24,9) -178.71 estimate D2E/DX2 ! ! D84 D(37,23,24,25) 0.6486 estimate D2E/DX2 ! ! D85 D(9,24,25,26) -169.629 estimate D2E/DX2 ! ! D86 D(9,24,25,30) 10.4193 estimate D2E/DX2 ! ! D87 D(23,24,25,26) 11.0391 estimate D2E/DX2 ! ! D88 D(23,24,25,30) -168.9126 estimate D2E/DX2 ! ! D89 D(24,25,26,27) -179.427 estimate D2E/DX2 ! ! D90 D(24,25,26,38) 1.3541 estimate D2E/DX2 ! ! D91 D(30,25,26,27) 0.525 estimate D2E/DX2 ! ! D92 D(30,25,26,38) -178.6939 estimate D2E/DX2 ! ! D93 D(24,25,30,29) 179.5233 estimate D2E/DX2 ! ! D94 D(24,25,30,41) -0.4634 estimate D2E/DX2 ! ! D95 D(26,25,30,29) -0.4297 estimate D2E/DX2 ! ! D96 D(26,25,30,41) 179.5836 estimate D2E/DX2 ! ! D97 D(25,26,27,28) -0.2575 estimate D2E/DX2 ! ! D98 D(25,26,27,39) -179.8995 estimate D2E/DX2 ! ! D99 D(38,26,27,28) 178.9726 estimate D2E/DX2 ! ! D100 D(38,26,27,39) -0.6694 estimate D2E/DX2 ! ! D101 D(26,27,28,29) -0.1118 estimate D2E/DX2 ! ! D102 D(26,27,28,31) -179.8996 estimate D2E/DX2 ! ! D103 D(39,27,28,29) 179.5324 estimate D2E/DX2 ! ! D104 D(39,27,28,31) -0.2553 estimate D2E/DX2 ! ! D105 D(27,28,29,30) 0.2055 estimate D2E/DX2 ! ! D106 D(27,28,29,40) -179.8777 estimate D2E/DX2 ! ! D107 D(31,28,29,30) 179.9929 estimate D2E/DX2 ! ! D108 D(31,28,29,40) -0.0902 estimate D2E/DX2 ! ! D109 D(28,29,30,25) 0.0689 estimate D2E/DX2 ! ! D110 D(28,29,30,41) -179.9446 estimate D2E/DX2 ! ! D111 D(40,29,30,25) -179.8475 estimate D2E/DX2 ! ! D112 D(40,29,30,41) 0.1391 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= 246 maximum allowed number of steps= 258. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.648439 5.275653 7.267575 2 9 0 -1.128248 8.034472 3.882313 3 9 0 3.873805 9.709127 3.916495 4 8 0 3.113651 5.650709 4.848216 5 1 0 3.318346 5.416583 3.918009 6 7 0 5.309582 7.413932 0.942519 7 7 0 4.448934 5.998743 2.471750 8 7 0 4.991946 7.080018 3.082120 9 7 0 2.039003 7.513391 8.463702 10 7 0 -0.447594 9.381235 15.418211 11 6 0 4.663291 6.251659 1.192598 12 6 0 5.492953 7.908821 2.151578 13 6 0 4.940666 7.198682 4.528217 14 6 0 3.531856 6.950642 5.036380 15 6 0 2.421376 8.038615 4.921475 16 6 0 1.057698 7.566222 4.566619 17 6 0 0.104255 8.445280 4.207175 18 6 0 0.344765 9.866499 4.406355 19 6 0 1.630981 10.248060 4.345197 20 6 0 2.658298 9.408858 4.426767 21 6 0 3.062104 7.573515 6.287361 22 6 0 2.285937 6.896278 7.346001 23 6 0 1.005395 5.489242 8.843959 24 6 0 1.312987 6.729335 9.330662 25 6 0 0.936251 7.279977 10.646759 26 6 0 0.389896 6.471710 11.650349 27 6 0 0.030631 7.007383 12.876782 28 6 0 0.219243 8.371752 13.122059 29 6 0 0.771515 9.187221 12.129032 30 6 0 1.125899 8.642207 10.904673 31 6 0 -0.149623 8.930819 14.392373 32 1 0 4.340642 5.570512 0.418253 33 1 0 5.965754 8.848488 2.396814 34 1 0 0.835463 6.508062 4.617503 35 1 0 -0.468623 10.485370 4.780718 36 1 0 3.690005 8.355222 6.704416 37 1 0 0.434540 4.702231 9.315775 38 1 0 0.252378 5.408188 11.482863 39 1 0 -0.390726 6.374269 13.650269 40 1 0 0.918890 10.244578 12.321687 41 1 0 1.555292 9.267551 10.130394 42 1 0 5.306294 8.186898 4.797834 43 1 0 5.590852 6.437988 4.971193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.175043 0.000000 3 F 5.986458 5.275052 0.000000 4 O 2.853211 4.960746 4.232812 0.000000 5 H 3.745403 5.160118 4.328334 0.980816 0.000000 6 N 7.614627 7.104443 4.021680 4.815136 4.099752 7 N 5.600497 6.102363 4.023060 2.748035 1.925826 8 N 5.652681 6.245644 2.976346 2.947883 2.503330 9 N 2.567242 5.593937 5.372601 4.206684 5.166880 10 N 9.363868 11.634174 12.291114 11.761126 12.734026 11 C 6.851807 6.629850 4.471799 4.015728 3.151840 12 C 6.920064 6.844818 2.996277 4.246411 3.749726 13 C 4.694772 6.160150 2.795484 2.415906 2.485991 14 C 3.366167 4.921700 2.996717 1.378451 1.910413 15 C 3.706154 3.698609 2.431079 2.487309 2.947296 16 C 3.590382 2.337925 3.597939 2.824080 3.186247 17 C 4.668735 1.339165 3.986391 4.156564 4.425721 18 C 5.564352 2.408466 3.566350 5.063088 5.374237 19 C 5.767619 3.567573 2.346166 4.856642 5.135451 20 C 5.115993 4.064886 1.352034 3.809022 4.078328 21 C 2.870442 4.853430 3.292522 2.402286 3.214319 22 C 1.743267 4.994925 4.711152 2.911268 3.873822 23 C 1.715842 5.970641 7.093314 4.520705 5.442426 24 C 2.545987 6.111262 6.689556 4.949560 5.919594 25 C 3.992920 7.112605 7.734756 6.404583 7.377174 26 C 4.714148 8.067798 9.079151 7.373052 8.335358 27 C 6.089285 9.126795 10.117122 8.706518 9.674675 28 C 6.775206 9.343575 9.994339 9.178134 10.151453 29 C 6.301042 8.540861 8.794450 8.426316 9.387489 30 C 4.983494 7.400274 7.584454 7.041370 8.001559 31 C 8.207071 10.593512 11.248900 10.606555 11.579679 32 H 7.365332 6.926729 5.439096 4.597446 3.649257 33 H 7.424868 7.293435 2.725139 4.936563 4.593558 34 H 3.033586 2.593568 4.468753 2.445081 2.800951 35 H 6.148785 2.692422 4.495121 6.017573 6.385766 36 H 3.737497 5.593095 3.104729 3.330473 4.066669 37 H 2.448977 6.562671 8.127101 5.294934 6.161373 38 H 4.442432 8.159158 9.426703 7.229401 8.162551 39 H 6.789988 9.935451 11.137947 9.501596 10.459028 40 H 7.125062 8.960936 8.925552 9.042863 9.984424 41 H 4.913213 6.910889 6.647032 6.588735 7.518779 42 H 5.287237 6.501134 2.268472 3.352980 3.521459 43 H 4.708186 6.991475 3.842003 2.602202 2.704949 6 7 8 9 10 6 N 0.000000 7 N 2.254334 0.000000 8 N 2.188672 1.355201 0.000000 9 N 8.202120 6.633658 6.153788 0.000000 10 N 15.702261 14.248793 13.677110 7.618215 0.000000 11 C 1.353185 1.321418 2.089135 7.832484 15.436433 12 C 1.319228 2.200201 1.343068 7.206181 14.610327 13 C 3.611047 2.431195 1.451863 4.899667 12.344588 14 C 4.487164 2.885216 2.442894 3.780454 11.380959 15 C 4.956214 3.777992 3.303024 3.601311 10.964264 16 C 5.588901 4.283217 4.233018 4.019080 11.104829 17 C 6.230336 5.279534 5.198001 4.767566 11.263564 18 C 6.531665 5.962083 5.578025 4.986945 11.050986 19 C 5.756961 5.432068 4.788313 4.960542 11.299712 20 C 4.811343 4.319416 3.560546 4.502573 11.421872 21 C 5.800341 4.354548 3.773778 2.405579 9.947776 22 C 7.100350 5.407629 5.053407 1.300408 8.877374 23 C 9.201261 7.261033 7.184841 2.304370 7.776862 24 C 9.316780 7.577110 7.259614 1.376031 6.869532 25 C 10.645010 8.989509 8.585593 2.456885 5.394170 26 C 11.821536 10.047197 9.744919 3.736224 4.833581 27 C 13.056004 11.349161 10.979769 4.874923 3.510375 28 C 13.235187 11.702587 11.191409 5.074308 2.595389 29 C 12.201503 10.814476 10.202890 4.224083 3.513199 30 C 10.874575 9.441645 8.864485 2.840127 4.836741 31 C 14.594603 13.108968 12.561171 6.476753 1.159312 32 H 2.147533 2.100466 3.130334 8.590784 16.200233 33 H 2.145574 3.229149 2.132002 7.349081 14.524863 34 H 5.860363 4.233301 4.467761 4.153606 11.249740 35 H 7.586380 7.045816 6.655785 5.355858 10.694663 36 H 6.058755 4.903512 4.054901 2.555303 9.700652 37 H 10.061350 8.039713 8.079745 3.347081 7.740217 38 H 11.861584 9.957911 9.789331 4.091362 5.635781 39 H 13.966435 12.186986 11.880952 5.839663 3.488653 40 H 12.521030 11.292014 10.581768 4.857786 3.493007 41 H 10.096913 8.815503 8.140888 2.467573 5.655571 42 H 3.932040 3.306623 2.065835 4.956550 12.137795 43 H 4.154731 2.782827 2.083144 5.096052 12.420375 11 12 13 14 15 11 C 0.000000 12 C 2.086664 0.000000 13 C 3.478526 2.541207 0.000000 14 C 4.067356 3.617470 1.518058 0.000000 15 C 4.703607 4.138087 2.684578 1.558863 0.000000 16 C 5.110029 5.061747 3.900513 2.592503 1.486168 17 C 5.889351 5.792351 5.004792 3.830140 2.458587 18 C 6.484209 5.951501 5.315487 4.365398 2.814040 19 C 5.924948 5.019844 4.504022 3.868336 2.416292 20 C 4.944467 3.932158 3.178738 2.679096 1.475952 21 C 5.501610 4.808966 2.600785 1.474310 1.578764 22 C 6.628100 6.188071 3.883161 2.624808 2.683580 23 C 8.514976 8.413115 6.085571 4.797536 4.887759 24 C 8.813671 8.390623 6.036872 4.838720 4.731138 25 C 10.214178 9.660594 7.312900 6.190475 5.963221 26 C 11.299331 10.878103 8.483087 7.337975 7.201378 27 C 12.591776 12.069778 9.687289 8.586833 8.370544 28 C 12.905673 12.181042 9.875325 8.852749 8.497644 29 C 11.973681 11.111970 8.894296 7.932684 7.482661 30 C 10.609065 9.809469 7.569373 6.564060 6.151524 31 C 14.303010 13.517404 11.234452 10.247390 9.854135 32 H 1.080590 3.130483 4.461252 4.887330 5.482164 33 H 3.144848 1.080118 2.883668 4.061156 4.426333 34 H 5.142760 5.452992 4.163847 2.764393 2.224885 35 H 7.558800 7.006523 6.334547 5.344483 3.789263 36 H 5.979331 4.917136 2.763617 2.186367 2.211004 37 H 9.288114 9.337852 7.032649 5.741249 5.864201 38 H 11.227518 10.990435 8.576305 7.395356 7.394289 39 H 13.444392 13.007399 10.597888 9.482507 9.320398 40 H 12.402442 11.393372 9.283875 8.411498 7.866821 41 H 9.931740 9.000713 6.864792 5.934969 5.421552 42 H 4.142020 2.667366 1.087634 2.175744 2.891371 43 H 3.895237 3.181692 1.094361 2.122858 3.551064 16 17 18 19 20 16 C 0.000000 17 C 1.345733 0.000000 18 C 2.413552 1.455122 0.000000 19 C 2.751352 2.366423 1.343012 0.000000 20 C 2.444747 2.738583 2.358450 1.329020 0.000000 21 C 2.641713 3.719680 4.022423 3.601847 2.644495 22 C 3.111649 4.124484 4.607806 4.546233 3.869579 23 C 4.755231 5.572251 6.268105 6.578493 6.132460 24 C 4.843724 5.536752 5.918450 6.110434 5.747860 25 C 6.088086 6.596847 6.781047 7.000132 6.796019 26 C 7.198830 7.705674 8.000130 8.316631 8.121122 27 C 8.392019 8.788348 8.945466 9.265584 9.169213 28 C 8.634086 8.915929 8.843841 9.085529 9.090252 29 C 7.739485 7.984456 7.764230 7.902667 7.933093 30 C 6.429100 6.777833 6.658618 6.772045 6.700692 31 C 9.993257 10.199925 10.041936 10.288412 10.364663 32 H 5.654160 6.369238 7.094187 6.681512 5.799256 33 H 5.517361 6.147939 6.055586 4.954317 3.920968 34 H 1.082442 2.110888 3.400657 3.833352 3.431286 35 H 3.301048 2.195247 1.088462 2.157390 3.325928 36 H 3.481629 4.370575 4.330782 3.659007 2.713347 37 H 5.580793 6.341711 7.126018 7.542833 7.141417 38 H 7.289724 7.885525 8.364331 8.733337 8.460632 39 H 9.275310 9.680192 9.908913 10.279977 10.177341 40 H 8.205726 8.351432 7.945127 8.008213 8.127345 41 H 5.839325 6.153549 5.881219 5.868188 5.811020 42 H 4.299915 5.241836 5.252722 4.238065 2.939857 43 H 4.688931 5.892002 6.292468 5.530741 4.209791 21 22 23 24 25 21 C 0.000000 22 C 1.477093 0.000000 23 C 3.887215 2.421449 0.000000 24 C 3.610226 2.216615 1.367232 0.000000 25 C 4.858988 3.586625 2.541968 1.475550 0.000000 26 C 6.092316 4.722567 3.036430 2.509864 1.399640 27 C 7.275356 5.973968 4.417984 3.781100 2.422284 28 C 7.445276 6.309603 5.218145 4.274167 2.798782 29 C 6.478886 5.515368 4.951914 3.763678 2.421126 30 C 5.119625 4.130146 3.768587 2.484269 1.399341 31 C 8.823190 7.728044 6.630491 5.710226 4.234858 32 H 6.331912 7.346643 9.062174 9.483702 10.914874 33 H 5.019272 6.468897 8.800873 8.614946 9.788653 34 H 2.980192 3.114368 4.350839 4.742453 6.079304 35 H 4.818185 5.200948 6.606357 6.163110 6.830714 36 H 1.085938 2.124042 4.471981 3.897549 4.927614 37 H 4.931496 3.481598 1.080681 2.209308 2.944148 38 H 6.290981 4.843904 2.745436 2.739031 2.161098 39 H 8.220258 6.868829 5.082622 4.657007 3.406207 40 H 6.938374 6.151210 5.891969 4.632329 3.405076 41 H 4.461966 3.729561 4.029010 2.672232 2.144830 42 H 2.762484 4.157092 6.492011 6.214300 7.357289 43 H 3.068597 4.095388 6.076582 6.114735 7.388255 26 27 28 29 30 26 C 0.000000 27 C 1.385697 0.000000 28 C 2.409401 1.399013 0.000000 29 C 2.783661 2.420689 1.398605 0.000000 30 C 2.410143 2.785942 2.410803 1.386248 0.000000 31 C 3.722498 2.455425 1.436076 2.457020 3.724823 32 H 11.940709 13.261061 13.646229 12.765641 11.390122 33 H 11.061970 12.183804 12.177050 11.036799 9.790322 34 H 7.047040 8.313409 8.728146 7.975277 6.645858 35 H 8.002397 8.825639 8.632410 7.564447 6.591098 36 H 6.237034 7.301081 7.296068 6.215808 4.929418 37 H 2.929724 4.261178 5.291459 5.305007 4.304182 38 H 1.085376 2.132981 3.386853 3.868867 3.399444 39 H 2.149080 1.084738 2.154299 3.402597 3.870658 40 H 3.868470 3.402435 2.153504 1.084822 2.149040 41 H 3.388973 3.869832 3.396696 2.148328 1.083947 42 H 8.606381 9.720765 9.757304 8.678210 7.414613 43 H 8.465353 9.681870 9.951394 9.056431 7.746004 31 32 33 34 35 31 C 0.000000 32 H 15.057562 0.000000 33 H 13.464696 4.159425 0.000000 34 H 10.118707 5.549683 6.060441 0.000000 35 H 9.741781 8.143461 7.054331 4.188825 0.000000 36 H 8.612708 6.906069 4.896711 3.989438 5.052953 37 H 6.632801 9.755893 9.780480 5.049309 7.404535 38 H 4.586478 11.796857 11.270963 6.977312 8.438979 39 H 2.672975 14.075444 13.159287 9.116595 9.776306 40 H 2.674962 13.238090 11.221542 8.562883 7.671335 41 H 4.602672 10.758808 8.912690 6.206843 5.847935 42 H 11.062352 5.192176 2.576332 4.779052 6.215540 43 H 11.310433 4.800500 3.546617 4.769039 7.289363 36 37 38 39 40 36 H 0.000000 37 H 5.546313 0.000000 38 H 6.582997 2.286445 0.000000 39 H 8.295867 4.718539 2.458565 0.000000 40 H 6.542360 6.323584 4.953638 4.296454 0.000000 41 H 4.138438 4.770937 4.292021 4.954552 2.482208 42 H 2.505150 7.502578 8.829094 10.682100 8.949398 43 H 3.208281 6.962456 8.483021 10.540858 9.505110 41 42 43 41 H 0.000000 42 H 6.608632 0.000000 43 H 7.135091 1.780369 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3224477 0.0640783 0.0617575 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2860.7725552248 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2860.7385057550 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.91D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 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= 36771003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 930 278. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2300. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2499 1682. Error on total polarization charges = 0.00878 SCF Done: E(RwB97XD) = -1754.31159736 A.U. after 16 cycles NFock= 16 Conv=0.52D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09416 -24.85633 -24.84591 -19.30442 -14.56163 Alpha occ. eigenvalues -- -14.49979 -14.46835 -14.46336 -14.45894 -10.41273 Alpha occ. eigenvalues -- -10.41004 -10.39903 -10.39016 -10.38170 -10.37160 Alpha occ. eigenvalues -- -10.36328 -10.36303 -10.35800 -10.35354 -10.35328 Alpha occ. eigenvalues -- -10.35307 -10.34329 -10.34090 -10.33849 -10.33104 Alpha occ. eigenvalues -- -10.33007 -10.32745 -10.32330 -10.31897 -10.29507 Alpha occ. eigenvalues -- -8.11279 -6.06198 -6.05817 -6.05511 -1.34159 Alpha occ. eigenvalues -- -1.33590 -1.20716 -1.17329 -1.08857 -1.02675 Alpha occ. eigenvalues -- -1.01839 -1.01100 -0.98471 -0.96420 -0.95157 Alpha occ. eigenvalues -- -0.91476 -0.90963 -0.86913 -0.86512 -0.85887 Alpha occ. eigenvalues -- -0.85167 -0.82057 -0.76152 -0.74635 -0.73975 Alpha occ. eigenvalues -- -0.72410 -0.72121 -0.71573 -0.70631 -0.67770 Alpha occ. eigenvalues -- -0.66368 -0.65587 -0.65287 -0.64525 -0.63057 Alpha occ. eigenvalues -- -0.62851 -0.61219 -0.60400 -0.58657 -0.58294 Alpha occ. eigenvalues -- -0.57643 -0.56696 -0.56141 -0.55689 -0.55272 Alpha occ. eigenvalues -- -0.54276 -0.53701 -0.53220 -0.52689 -0.52584 Alpha occ. eigenvalues -- -0.52309 -0.51069 -0.50610 -0.49808 -0.49575 Alpha occ. eigenvalues -- -0.49037 -0.47679 -0.46737 -0.46628 -0.46260 Alpha occ. eigenvalues -- -0.45668 -0.45284 -0.44447 -0.44180 -0.42236 Alpha occ. eigenvalues -- -0.41673 -0.41046 -0.38834 -0.38267 -0.38064 Alpha occ. eigenvalues -- -0.37542 -0.36784 -0.36312 -0.35501 -0.35018 Alpha occ. eigenvalues -- -0.32961 -0.31001 -0.29366 Alpha virt. eigenvalues -- -0.03371 -0.00167 0.03404 0.05218 0.06441 Alpha virt. eigenvalues -- 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virt. eigenvalues -- 1.15553 1.17784 1.19007 1.19073 1.19341 Alpha virt. eigenvalues -- 1.21746 1.22925 1.23352 1.25206 1.26427 Alpha virt. eigenvalues -- 1.27401 1.27981 1.28755 1.29113 1.30408 Alpha virt. eigenvalues -- 1.31188 1.31725 1.32381 1.33485 1.35475 Alpha virt. eigenvalues -- 1.36818 1.37546 1.39197 1.39900 1.40374 Alpha virt. eigenvalues -- 1.41612 1.42768 1.42950 1.43418 1.44343 Alpha virt. eigenvalues -- 1.45250 1.45683 1.46021 1.46154 1.47719 Alpha virt. eigenvalues -- 1.48103 1.49248 1.49669 1.50354 1.51136 Alpha virt. eigenvalues -- 1.51632 1.53040 1.53657 1.55365 1.56332 Alpha virt. eigenvalues -- 1.56856 1.57981 1.59316 1.59731 1.60077 Alpha virt. eigenvalues -- 1.60398 1.61004 1.61838 1.62405 1.64593 Alpha virt. eigenvalues -- 1.66340 1.69407 1.71042 1.73089 1.73833 Alpha virt. eigenvalues -- 1.73908 1.74935 1.76465 1.79243 1.80059 Alpha virt. eigenvalues -- 1.80273 1.81542 1.83240 1.83673 1.85220 Alpha virt. eigenvalues -- 1.86033 1.86802 1.87998 1.88394 1.88650 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2.55166 Alpha virt. eigenvalues -- 2.55783 2.56563 2.57243 2.57826 2.58108 Alpha virt. eigenvalues -- 2.58779 2.61368 2.61660 2.62092 2.64443 Alpha virt. eigenvalues -- 2.65186 2.65811 2.67164 2.67492 2.67622 Alpha virt. eigenvalues -- 2.68067 2.69126 2.70283 2.70519 2.71030 Alpha virt. eigenvalues -- 2.72035 2.72468 2.73163 2.75025 2.75570 Alpha virt. eigenvalues -- 2.75956 2.77049 2.78173 2.78512 2.81602 Alpha virt. eigenvalues -- 2.82373 2.84011 2.85326 2.86015 2.87313 Alpha virt. eigenvalues -- 2.88806 2.91250 2.91693 2.91885 2.94083 Alpha virt. eigenvalues -- 2.94503 2.95557 2.97575 2.98478 3.00896 Alpha virt. eigenvalues -- 3.03312 3.04769 3.05657 3.10517 3.12244 Alpha virt. eigenvalues -- 3.13630 3.13659 3.14285 3.17045 3.18157 Alpha virt. eigenvalues -- 3.20638 3.24179 3.26388 3.27600 3.27996 Alpha virt. eigenvalues -- 3.33979 3.34798 3.35006 3.38760 3.44928 Alpha virt. eigenvalues -- 3.48232 3.49442 3.51264 3.53963 3.55925 Alpha virt. eigenvalues -- 3.58149 3.60558 3.61270 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0.000000 -0.000000 0.000000 0.000000 15 C 0.000004 -0.000000 -0.000000 0.000000 0.000000 -0.000001 16 C 0.000001 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 17 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 18 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 20 C 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 21 C -0.000234 0.000003 -0.000000 0.000000 -0.000000 -0.000018 22 C 0.011124 -0.000062 0.000002 0.000000 -0.000015 -0.000025 23 C -0.069185 -0.018030 0.000121 0.000005 -0.000225 0.011172 24 C 0.345982 -0.046933 0.006094 0.000459 0.006263 -0.040689 25 C 4.802989 0.548918 -0.029475 -0.020512 -0.032886 0.502888 26 C 0.548918 4.947447 0.512608 -0.042538 -0.046643 -0.062136 27 C -0.029475 0.512608 4.849494 0.541223 -0.029556 -0.045617 28 C -0.020512 -0.042538 0.541223 4.902728 0.538073 -0.040624 29 C -0.032886 -0.046643 -0.029556 0.538073 4.872450 0.493584 30 C 0.502888 -0.062136 -0.045617 -0.040624 0.493584 4.975588 31 C 0.000892 0.004851 -0.038695 0.240621 -0.038664 0.004474 32 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000021 -0.000000 -0.000000 0.000000 0.000000 -0.000004 37 H -0.004919 0.002376 0.000087 0.000000 0.000002 -0.000193 38 H -0.033576 0.376063 -0.029751 0.003019 0.000484 0.004134 39 H 0.002196 -0.025396 0.381147 -0.037816 0.003430 0.000506 40 H 0.002417 0.000459 0.003497 -0.038699 0.381769 -0.025602 41 H -0.038686 0.004040 0.000428 0.003155 -0.031811 0.379601 42 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 43 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 31 32 33 34 35 36 1 S -0.000000 -0.000000 -0.000000 0.001370 -0.000001 0.003291 2 F -0.000000 -0.000000 -0.000000 -0.001107 0.000413 0.000000 3 F 0.000000 0.000000 0.001606 -0.000009 -0.000008 0.000639 4 O 0.000000 0.000006 0.000000 0.007026 0.000000 0.001353 5 H -0.000000 -0.000030 -0.000013 0.000244 -0.000000 -0.000099 6 N 0.000000 -0.037725 -0.027104 0.000000 0.000000 0.000000 7 N 0.000000 -0.044912 0.002466 -0.000027 -0.000000 0.000005 8 N 0.000000 0.004503 -0.039566 0.000010 -0.000000 0.000094 9 N -0.000000 -0.000000 -0.000000 0.000059 -0.000001 -0.000174 10 N 0.915571 0.000000 0.000000 0.000000 -0.000000 -0.000000 11 C 0.000000 0.405434 0.005146 -0.000001 -0.000000 0.000000 12 C 0.000000 0.005526 0.394747 -0.000000 -0.000000 -0.000001 13 C 0.000000 -0.000105 0.001185 0.000218 0.000000 -0.003840 14 C -0.000000 0.000000 -0.000037 -0.003090 -0.000007 -0.025217 15 C 0.000000 0.000000 0.000062 -0.036535 0.000126 -0.020462 16 C 0.000000 0.000000 -0.000001 0.373467 0.002719 0.002202 17 C 0.000000 -0.000000 -0.000000 -0.023248 -0.041892 0.000085 18 C -0.000000 -0.000000 0.000000 0.004563 0.369847 0.000046 19 C -0.000000 0.000000 0.000000 0.000577 -0.024469 0.000071 20 C 0.000000 0.000000 -0.000016 0.003014 0.003083 -0.007257 21 C -0.000000 0.000000 0.000003 -0.000593 0.000117 0.387555 22 C 0.000000 0.000000 0.000000 0.000943 -0.000007 -0.018397 23 C -0.000000 -0.000000 -0.000000 -0.000073 0.000000 0.000012 24 C -0.000005 0.000000 0.000000 -0.000001 0.000000 0.000433 25 C 0.000892 -0.000000 -0.000000 0.000000 -0.000000 -0.000021 26 C 0.004851 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C -0.038695 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C 0.240621 0.000000 -0.000000 -0.000000 0.000000 0.000000 29 C -0.038664 -0.000000 0.000000 -0.000000 0.000000 0.000000 30 C 0.004474 -0.000000 0.000000 0.000000 -0.000000 -0.000004 31 C 4.654359 0.000000 0.000000 0.000000 -0.000000 0.000000 32 H 0.000000 0.488923 -0.000084 -0.000000 -0.000000 0.000000 33 H 0.000000 -0.000084 0.458970 0.000000 -0.000000 -0.000000 34 H 0.000000 -0.000000 0.000000 0.497492 -0.000086 -0.000100 35 H -0.000000 -0.000000 -0.000000 -0.000086 0.515046 -0.000002 36 H 0.000000 0.000000 -0.000000 -0.000100 -0.000002 0.471061 37 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000001 38 H -0.000185 -0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.004121 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.004272 0.000000 0.000000 0.000000 -0.000000 -0.000000 41 H -0.000168 -0.000000 -0.000000 -0.000000 0.000000 0.000063 42 H 0.000000 0.000004 0.001057 -0.000011 0.000000 0.001266 43 H -0.000000 -0.000001 -0.000011 -0.000008 -0.000000 0.000555 37 38 39 40 41 42 1 S -0.026301 -0.000006 -0.000000 -0.000000 0.000102 -0.000011 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 F 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.009007 4 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.002659 5 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000055 6 N -0.000000 0.000000 0.000000 0.000000 0.000000 0.000206 7 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.003328 8 N -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.034082 9 N 0.003931 0.000021 0.000001 -0.000004 0.016159 -0.000003 10 N 0.000000 -0.000000 0.000525 0.000509 -0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000220 12 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.002134 13 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.384556 14 C -0.000002 -0.000000 -0.000000 -0.000000 0.000001 -0.026785 15 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000932 16 C -0.000002 0.000000 -0.000000 0.000000 0.000000 -0.000192 17 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000003 18 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000009 19 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000101 20 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000480 21 C -0.000060 0.000000 0.000000 -0.000000 -0.000029 0.000816 22 C 0.001992 -0.000002 -0.000000 0.000000 -0.000287 0.000238 23 C 0.363839 0.004338 0.000003 0.000001 0.000585 -0.000000 24 C -0.005088 -0.009127 -0.000149 -0.000145 -0.009765 0.000000 25 C -0.004919 -0.033576 0.002196 0.002417 -0.038686 0.000000 26 C 0.002376 0.376063 -0.025396 0.000459 0.004040 -0.000000 27 C 0.000087 -0.029751 0.381147 0.003497 0.000428 -0.000000 28 C 0.000000 0.003019 -0.037816 -0.038699 0.003155 0.000000 29 C 0.000002 0.000484 0.003430 0.381769 -0.031811 -0.000000 30 C -0.000193 0.004134 0.000506 -0.025602 0.379601 -0.000000 31 C 0.000000 -0.000185 -0.004121 -0.004272 -0.000168 0.000000 32 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000004 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.001057 34 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000011 35 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000063 0.001266 37 H 0.463053 0.001843 -0.000001 0.000000 -0.000008 0.000000 38 H 0.001843 0.532779 -0.003691 0.000013 -0.000120 0.000000 39 H -0.000001 -0.003691 0.510885 -0.000120 0.000013 0.000000 40 H 0.000000 0.000013 -0.000120 0.512185 -0.003666 0.000000 41 H -0.000008 -0.000120 0.000013 -0.003666 0.517359 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.494361 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018691 43 1 S 0.000054 2 F -0.000000 3 F 0.000271 4 O 0.000216 5 H 0.000076 6 N -0.000134 7 N 0.000200 8 N -0.041181 9 N -0.000003 10 N 0.000000 11 C 0.000119 12 C 0.000960 13 C 0.388962 14 C -0.041218 15 C 0.005124 16 C -0.000075 17 C 0.000000 18 C -0.000000 19 C 0.000003 20 C 0.000071 21 C -0.003869 22 C -0.000057 23 C 0.000000 24 C -0.000000 25 C -0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C 0.000000 30 C -0.000000 31 C -0.000000 32 H -0.000001 33 H -0.000011 34 H -0.000008 35 H -0.000000 36 H 0.000555 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018691 43 H 0.508226 Mulliken charges: 1 1 S 0.323176 2 F -0.296828 3 F -0.287865 4 O -0.574120 5 H 0.365891 6 N -0.507620 7 N -0.334029 8 N -0.265194 9 N -0.491362 10 N -0.510529 11 C 0.209800 12 C 0.272595 13 C -0.110744 14 C 0.313217 15 C -0.136036 16 C -0.147761 17 C 0.334695 18 C -0.175106 19 C -0.143260 20 C 0.346108 21 C -0.167250 22 C 0.096094 23 C -0.391407 24 C 0.257529 25 C 0.070148 26 C -0.159679 27 C -0.121620 28 C 0.046899 29 C -0.117117 30 C -0.148800 31 C 0.265341 32 H 0.178460 33 H 0.201588 34 H 0.175907 35 H 0.175122 36 H 0.206843 37 H 0.199451 38 H 0.153765 39 H 0.172586 40 H 0.171658 41 H 0.163035 42 H 0.186007 43 H 0.200411 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.323176 2 F -0.296828 3 F -0.287865 4 O -0.208229 6 N -0.507620 7 N -0.334029 8 N -0.265194 9 N -0.491362 10 N -0.510529 11 C 0.388260 12 C 0.474183 13 C 0.275674 14 C 0.313217 15 C -0.136036 16 C 0.028146 17 C 0.334695 18 C 0.000017 19 C -0.143260 20 C 0.346108 21 C 0.039593 22 C 0.096094 23 C -0.191957 24 C 0.257529 25 C 0.070148 26 C -0.005914 27 C 0.050966 28 C 0.046899 29 C 0.054540 30 C 0.014235 31 C 0.265341 Electronic spatial extent (au): = 100000.3106 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2901 Y= -4.8397 Z= -2.9492 Tot= 6.5533 Quadrupole moment (field-independent basis, Debye-Ang): XX= -156.7782 YY= -245.4207 ZZ= -295.3307 XY= 25.8903 XZ= 32.5765 YZ= -71.6185 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 75.7317 YY= -12.9109 ZZ= -62.8208 XY= 25.8903 XZ= 32.5765 YZ= -71.6185 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -945.6636 YYY= -4781.4540 ZZZ= -6240.6730 XYY= -164.3051 XXY= -1169.6728 XXZ= -1073.4340 XZZ= -113.1870 YZZ= -2945.3541 YYZ= -2106.6935 XYZ= 298.4471 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7383.1436 YYYY= -71050.2428 ZZZZ= -115757.3422 XXXY= -6699.4160 XXXZ= -3769.0776 YYYX= -6479.6949 YYYZ= -37421.2748 ZZZX= -2016.5942 ZZZY= -58291.1786 XXYY= -10455.0891 XXZZ= -12150.8635 YYZZ= -39171.9044 XXYZ= -8116.1077 YYXZ= 1028.4970 ZZXY= -60.9052 N-N= 2.860738505755D+03 E-N=-9.827566590929D+03 KE= 1.741410901193D+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 -0.000400353 0.000857496 0.001016483 2 9 -0.002011678 -0.000723561 -0.000653603 3 9 -0.001880491 0.000459259 0.000718606 4 8 -0.000252658 -0.000186785 -0.003201341 5 1 -0.000667865 0.000701074 0.002762872 6 7 -0.000433209 -0.000599803 -0.001457281 7 7 0.000754942 0.001009692 -0.000937698 8 7 -0.000118249 0.000603058 -0.002258232 9 7 0.000126384 0.001062766 0.000216006 10 7 -0.000307917 0.000478643 0.001056479 11 6 -0.001632717 -0.003191785 -0.001296018 12 6 0.000608512 0.002115453 0.004764488 13 6 0.001172691 0.001044343 0.001388170 14 6 0.001862517 -0.001355044 0.001219258 15 6 -0.001619228 0.000994823 -0.001439287 16 6 0.000614904 0.000216566 0.000264208 17 6 0.002192035 0.001533443 0.000969031 18 6 -0.002009755 -0.001997949 0.000757123 19 6 0.000900235 0.003944518 -0.000439544 20 6 0.001678160 -0.003759677 -0.000371005 21 6 0.001355252 0.000070484 -0.000072768 22 6 0.000421347 -0.000103088 -0.001773709 23 6 -0.000735142 -0.000915687 0.000876330 24 6 -0.000137719 -0.000821480 -0.000334871 25 6 -0.000125326 0.000115163 0.000090188 26 6 -0.000273668 -0.001530082 0.000172976 27 6 -0.000637957 -0.001008006 0.001141914 28 6 0.000199977 -0.000291795 -0.000713690 29 6 0.000352300 0.002082668 0.000275438 30 6 0.000130429 0.000467966 -0.000036302 31 6 0.000526490 -0.000691794 -0.001735519 32 1 -0.000038662 -0.000046489 0.000270901 33 1 0.000205385 -0.000600540 0.000349393 34 1 0.000235622 0.000118668 0.000151691 35 1 0.000066938 -0.000028004 -0.000636481 36 1 0.000039329 -0.000504115 -0.000588537 37 1 0.000339835 0.000058469 -0.000296215 38 1 -0.000089362 0.000647986 0.000304163 39 1 0.000213231 -0.000131945 -0.000658662 40 1 0.000110524 -0.000353639 -0.000486838 41 1 -0.000280454 0.000207958 0.000659051 42 1 0.000054162 -0.000831661 0.000173188 43 1 -0.000508793 0.000882434 -0.000210354 ------------------------------------------------------------------- Cartesian Forces: Max 0.004764488 RMS 0.001185635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003525116 RMS 0.000686722 Search for a local minimum. Step number 1 out of a maximum of 246 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 --- 0.00527 0.01006 0.01069 0.01089 0.01216 Eigenvalues --- 0.01431 0.01565 0.01612 0.01612 0.01642 Eigenvalues --- 0.01705 0.01772 0.01786 0.01908 0.01977 Eigenvalues --- 0.02010 0.02098 0.02105 0.02106 0.02153 Eigenvalues --- 0.02158 0.02176 0.02187 0.02188 0.02211 Eigenvalues --- 0.02213 0.02217 0.02263 0.02383 0.02460 Eigenvalues --- 0.02495 0.02545 0.02545 0.02575 0.02595 Eigenvalues --- 0.02720 0.02837 0.04544 0.04555 0.04642 Eigenvalues --- 0.05621 0.09014 0.09213 0.11238 0.12648 Eigenvalues --- 0.15096 0.15708 0.15997 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17533 0.20060 0.20535 0.22000 Eigenvalues --- 0.22001 0.22601 0.22797 0.22969 0.23134 Eigenvalues --- 0.23610 0.23679 0.23976 0.24000 0.24406 Eigenvalues --- 0.24625 0.24812 0.24994 0.24998 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.30164 0.30527 Eigenvalues --- 0.30554 0.32596 0.33312 0.33837 0.34314 Eigenvalues --- 0.34905 0.34991 0.35084 0.35087 0.35286 Eigenvalues --- 0.35352 0.35418 0.35428 0.35522 0.35701 Eigenvalues --- 0.35912 0.35923 0.35980 0.36491 0.38002 Eigenvalues --- 0.40128 0.41939 0.42514 0.45757 0.45766 Eigenvalues --- 0.46762 0.47555 0.47894 0.48028 0.49387 Eigenvalues --- 0.49499 0.51227 0.51395 0.52326 0.54591 Eigenvalues --- 0.54836 0.54960 0.57393 0.58481 0.58500 Eigenvalues --- 0.61518 0.64251 1.28245 RFO step: Lambda=-4.25094617D-04 EMin= 5.27079158D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01522869 RMS(Int)= 0.00011876 Iteration 2 RMS(Cart)= 0.00017536 RMS(Int)= 0.00000908 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29430 -0.00004 0.00000 -0.00018 -0.00018 3.29412 R2 3.24247 -0.00057 0.00000 -0.00188 -0.00188 3.24059 R3 2.53065 0.00223 0.00000 0.00388 0.00388 2.53454 R4 2.55497 -0.00186 0.00000 -0.00340 -0.00340 2.55157 R5 1.85347 -0.00293 0.00000 -0.00571 -0.00571 1.84776 R6 2.60489 -0.00014 0.00000 -0.00029 -0.00029 2.60460 R7 2.55715 0.00155 0.00000 0.00322 0.00322 2.56037 R8 2.49298 0.00353 0.00000 0.00591 0.00591 2.49889 R9 2.56096 0.00083 0.00000 0.00112 0.00112 2.56207 R10 2.49712 -0.00070 0.00000 -0.00116 -0.00115 2.49596 R11 2.53803 -0.00225 0.00000 -0.00417 -0.00417 2.53386 R12 2.74362 0.00060 0.00000 0.00158 0.00158 2.74520 R13 2.45741 0.00105 0.00000 0.00165 0.00165 2.45907 R14 2.60032 0.00148 0.00000 0.00309 0.00309 2.60341 R15 2.19078 0.00120 0.00000 0.00094 0.00094 2.19172 R16 2.04202 -0.00015 0.00000 -0.00042 -0.00042 2.04159 R17 2.04113 -0.00035 0.00000 -0.00098 -0.00098 2.04014 R18 2.86871 -0.00015 0.00000 -0.00048 -0.00048 2.86823 R19 2.05533 -0.00070 0.00000 -0.00198 -0.00198 2.05335 R20 2.06804 -0.00100 0.00000 -0.00291 -0.00291 2.06513 R21 2.94582 0.00144 0.00000 0.00572 0.00571 2.95153 R22 2.78604 -0.00083 0.00000 -0.00350 -0.00351 2.78253 R23 2.80845 -0.00095 0.00000 -0.00317 -0.00317 2.80528 R24 2.78914 -0.00073 0.00000 -0.00217 -0.00217 2.78698 R25 2.98343 0.00015 0.00000 0.00168 0.00170 2.98513 R26 2.54307 0.00003 0.00000 -0.00012 -0.00013 2.54294 R27 2.04552 -0.00016 0.00000 -0.00044 -0.00044 2.04508 R28 2.74978 -0.00083 0.00000 -0.00217 -0.00217 2.74762 R29 2.53792 0.00193 0.00000 0.00367 0.00367 2.54160 R30 2.05689 -0.00028 0.00000 -0.00081 -0.00081 2.05608 R31 2.51148 0.00230 0.00000 0.00405 0.00405 2.51553 R32 2.79130 0.00007 0.00000 0.00021 0.00021 2.79151 R33 2.05212 -0.00057 0.00000 -0.00160 -0.00160 2.05052 R34 2.58369 -0.00014 0.00000 -0.00030 -0.00030 2.58340 R35 2.04219 -0.00035 0.00000 -0.00098 -0.00098 2.04121 R36 2.78839 0.00011 0.00000 0.00030 0.00030 2.78869 R37 2.64494 0.00076 0.00000 0.00165 0.00165 2.64659 R38 2.64437 0.00096 0.00000 0.00209 0.00209 2.64646 R39 2.61859 -0.00050 0.00000 -0.00103 -0.00103 2.61756 R40 2.05106 -0.00067 0.00000 -0.00190 -0.00190 2.04917 R41 2.64375 0.00082 0.00000 0.00180 0.00180 2.64555 R42 2.04986 -0.00048 0.00000 -0.00134 -0.00134 2.04852 R43 2.64298 0.00055 0.00000 0.00120 0.00120 2.64418 R44 2.71379 -0.00074 0.00000 -0.00184 -0.00184 2.71195 R45 2.61963 -0.00058 0.00000 -0.00121 -0.00121 2.61842 R46 2.05002 -0.00042 0.00000 -0.00117 -0.00117 2.04884 R47 2.04836 -0.00046 0.00000 -0.00130 -0.00130 2.04706 A1 1.55079 0.00126 0.00000 0.00447 0.00446 1.55525 A2 1.86633 0.00003 0.00000 0.00021 0.00021 1.86654 A3 1.79181 0.00092 0.00000 0.00598 0.00598 1.79779 A4 1.79084 0.00155 0.00000 0.00514 0.00514 1.79599 A5 1.90687 0.00070 0.00000 0.00188 0.00188 1.90875 A6 2.09400 0.00005 0.00000 0.00068 0.00068 2.09468 A7 2.28212 -0.00075 0.00000 -0.00253 -0.00253 2.27959 A8 1.95122 -0.00031 0.00000 -0.00042 -0.00043 1.95079 A9 2.00509 -0.00196 0.00000 -0.00798 -0.00798 1.99710 A10 2.15507 0.00122 0.00000 0.00547 0.00547 2.16053 A11 2.12303 0.00074 0.00000 0.00252 0.00251 2.12555 A12 1.93012 -0.00121 0.00000 -0.00500 -0.00501 1.92511 A13 2.20842 0.00103 0.00000 0.00515 0.00515 2.21356 A14 2.14460 0.00018 0.00000 -0.00009 -0.00010 2.14451 A15 1.93140 -0.00137 0.00000 -0.00589 -0.00589 1.92551 A16 1.88525 0.00057 0.00000 0.00487 0.00488 1.89013 A17 1.90221 0.00047 0.00000 0.00097 0.00095 1.90316 A18 1.95784 0.00060 0.00000 0.00460 0.00461 1.96245 A19 1.87789 0.00012 0.00000 -0.00201 -0.00202 1.87588 A20 1.90869 -0.00039 0.00000 -0.00265 -0.00265 1.90603 A21 1.97137 0.00037 0.00000 0.00191 0.00189 1.97326 A22 2.01749 -0.00129 0.00000 -0.01023 -0.01021 2.00728 A23 2.00158 -0.00021 0.00000 0.00359 0.00360 2.00518 A24 2.12045 0.00095 0.00000 0.00493 0.00493 2.12538 A25 2.10680 -0.00001 0.00000 -0.00133 -0.00134 2.10546 A26 2.03690 -0.00019 0.00000 -0.00194 -0.00195 2.03495 A27 2.16313 0.00070 0.00000 0.00731 0.00731 2.17043 A28 1.94159 -0.00031 0.00000 -0.00114 -0.00115 1.94044 A29 2.07753 -0.00004 0.00000 -0.00340 -0.00341 2.07413 A30 2.09247 0.00041 0.00000 0.00120 0.00120 2.09368 A31 2.10162 0.00059 0.00000 0.00123 0.00123 2.10285 A32 2.08047 -0.00054 0.00000 -0.00215 -0.00215 2.07832 A33 2.10094 -0.00005 0.00000 0.00093 0.00093 2.10187 A34 2.11352 -0.00021 0.00000 -0.00027 -0.00028 2.11324 A35 2.07709 -0.00018 0.00000 -0.00010 -0.00011 2.07699 A36 2.07640 0.00041 0.00000 0.00117 0.00118 2.07757 A37 2.01479 0.00007 0.00000 0.00126 0.00123 2.01603 A38 2.07019 -0.00003 0.00000 0.00066 0.00061 2.07080 A39 2.17707 0.00002 0.00000 0.00118 0.00113 2.17820 A40 2.16290 -0.00163 0.00000 -0.00555 -0.00553 2.15737 A41 2.06803 0.00065 0.00000 0.00307 0.00305 2.07107 A42 2.13121 -0.00156 0.00000 -0.00571 -0.00574 2.12547 A43 2.07454 0.00094 0.00000 0.00429 0.00428 2.07882 A44 2.19181 -0.00072 0.00000 -0.00054 -0.00053 2.19128 A45 2.03283 0.00013 0.00000 -0.00388 -0.00388 2.02894 A46 2.14347 -0.00141 0.00000 -0.00602 -0.00602 2.13745 A47 1.93356 0.00063 0.00000 0.00275 0.00276 1.93633 A48 1.93759 0.00058 0.00000 0.00384 0.00384 1.94143 A49 1.99368 -0.00085 0.00000 -0.00313 -0.00314 1.99054 A50 2.19710 -0.00007 0.00000 -0.00039 -0.00039 2.19671 A51 2.09233 0.00092 0.00000 0.00355 0.00356 2.09588 A52 1.93439 -0.00072 0.00000 -0.00353 -0.00354 1.93085 A53 2.10414 0.00011 0.00000 0.00017 0.00018 2.10432 A54 2.24459 0.00061 0.00000 0.00334 0.00335 2.24794 A55 1.99460 0.00062 0.00000 0.00274 0.00273 1.99733 A56 2.07606 0.00046 0.00000 0.00171 0.00171 2.07777 A57 2.21248 -0.00107 0.00000 -0.00442 -0.00442 2.20806 A58 2.12200 -0.00091 0.00000 -0.00368 -0.00368 2.11831 A59 2.08641 0.00039 0.00000 0.00150 0.00150 2.08791 A60 2.07477 0.00052 0.00000 0.00219 0.00219 2.07696 A61 2.10899 -0.00033 0.00000 -0.00134 -0.00134 2.10765 A62 2.09979 0.00042 0.00000 0.00229 0.00228 2.10208 A63 2.07432 -0.00009 0.00000 -0.00093 -0.00093 2.07339 A64 2.09119 -0.00056 0.00000 -0.00231 -0.00231 2.08887 A65 2.10156 -0.00026 0.00000 -0.00216 -0.00216 2.09940 A66 2.09042 0.00081 0.00000 0.00448 0.00448 2.09490 A67 2.09137 0.00121 0.00000 0.00500 0.00500 2.09637 A68 2.09453 -0.00047 0.00000 -0.00198 -0.00198 2.09255 A69 2.09728 -0.00073 0.00000 -0.00302 -0.00302 2.09426 A70 2.09302 -0.00089 0.00000 -0.00386 -0.00386 2.08916 A71 2.08961 0.00090 0.00000 0.00480 0.00480 2.09441 A72 2.10056 -0.00002 0.00000 -0.00094 -0.00094 2.09962 A73 2.10699 0.00005 0.00000 0.00033 0.00033 2.10732 A74 2.07561 0.00057 0.00000 0.00355 0.00355 2.07916 A75 2.10058 -0.00062 0.00000 -0.00388 -0.00388 2.09670 A76 3.14075 0.00003 0.00000 0.00179 0.00179 3.14253 A77 3.14171 -0.00000 0.00000 -0.00024 -0.00024 3.14147 D1 0.01099 -0.00016 0.00000 -0.00854 -0.00854 0.00245 D2 3.13942 -0.00011 0.00000 -0.00573 -0.00574 3.13368 D3 -0.01188 0.00014 0.00000 0.00783 0.00784 -0.00404 D4 3.11921 0.00013 0.00000 0.00655 0.00655 3.12576 D5 -0.84343 -0.00010 0.00000 0.00107 0.00107 -0.84236 D6 1.70980 0.00030 0.00000 -0.00209 -0.00206 1.70774 D7 2.93331 -0.00030 0.00000 -0.00400 -0.00403 2.92929 D8 -0.00861 0.00002 0.00000 0.00018 0.00018 -0.00843 D9 3.13364 0.00004 0.00000 0.00193 0.00194 3.13558 D10 0.00863 -0.00009 0.00000 -0.00374 -0.00374 0.00489 D11 -3.12290 -0.00025 0.00000 -0.00959 -0.00961 -3.13251 D12 0.00077 -0.00012 0.00000 -0.00547 -0.00549 -0.00472 D13 3.12329 -0.00010 0.00000 -0.00396 -0.00398 3.11931 D14 0.00497 0.00006 0.00000 0.00329 0.00329 0.00826 D15 -3.13726 0.00004 0.00000 0.00157 0.00158 -3.13569 D16 -0.00626 0.00014 0.00000 0.00609 0.00608 -0.00019 D17 3.12569 0.00030 0.00000 0.01172 0.01171 3.13741 D18 -3.12605 0.00011 0.00000 0.00431 0.00430 -3.12175 D19 0.00591 0.00026 0.00000 0.00994 0.00993 0.01585 D20 -0.86171 0.00035 0.00000 0.01845 0.01845 -0.84326 D21 -3.01110 0.00010 0.00000 0.01325 0.01325 -2.99785 D22 1.19999 -0.00002 0.00000 0.01310 0.01310 1.21309 D23 2.25611 0.00040 0.00000 0.02040 0.02040 2.27650 D24 0.10672 0.00015 0.00000 0.01519 0.01519 0.12192 D25 -1.96538 0.00002 0.00000 0.01505 0.01504 -1.95033 D26 -0.00685 0.00014 0.00000 0.00673 0.00672 -0.00013 D27 -3.13614 0.00010 0.00000 0.00413 0.00412 -3.13202 D28 -0.00270 -0.00002 0.00000 -0.00044 -0.00044 -0.00314 D29 -3.13405 -0.00006 0.00000 -0.00387 -0.00387 -3.13792 D30 1.16527 -0.00028 0.00000 -0.00468 -0.00468 1.16059 D31 -1.34898 0.00017 0.00000 0.00450 0.00450 -1.34448 D32 -2.65407 -0.00013 0.00000 0.00282 0.00283 -2.65123 D33 -3.01116 -0.00010 0.00000 0.00055 0.00055 -3.01061 D34 0.75778 0.00034 0.00000 0.00973 0.00973 0.76751 D35 -0.54731 0.00004 0.00000 0.00806 0.00807 -0.53925 D36 -0.91120 -0.00014 0.00000 -0.00127 -0.00128 -0.91248 D37 2.85774 0.00030 0.00000 0.00791 0.00790 2.86564 D38 1.55265 0.00000 0.00000 0.00624 0.00624 1.55888 D39 -0.04465 0.00037 0.00000 0.01235 0.01235 -0.03230 D40 -2.59000 0.00011 0.00000 0.00485 0.00484 -2.58516 D41 2.45427 0.00049 0.00000 0.00715 0.00715 2.46142 D42 -0.09109 0.00023 0.00000 -0.00035 -0.00036 -0.09145 D43 0.07452 0.00029 0.00000 0.00734 0.00734 0.08186 D44 2.65918 0.00047 0.00000 0.00719 0.00720 2.66639 D45 -2.37848 -0.00007 0.00000 0.00036 0.00035 -2.37812 D46 0.20618 0.00012 0.00000 0.00021 0.00022 0.20640 D47 -2.92735 -0.00048 0.00000 -0.00576 -0.00575 -2.93311 D48 0.23284 -0.00051 0.00000 -0.00668 -0.00667 0.22617 D49 -0.30917 0.00008 0.00000 0.00371 0.00370 -0.30548 D50 2.85102 0.00005 0.00000 0.00279 0.00278 2.85380 D51 2.23595 0.00030 0.00000 -0.00093 -0.00092 2.23503 D52 -0.88704 0.00028 0.00000 -0.00185 -0.00184 -0.88888 D53 0.12020 0.00007 0.00000 -0.00609 -0.00609 0.11411 D54 3.11798 0.00024 0.00000 0.00600 0.00603 3.12401 D55 -2.45308 -0.00019 0.00000 -0.01281 -0.01283 -2.46590 D56 0.54470 -0.00002 0.00000 -0.00071 -0.00071 0.54399 D57 1.29075 -0.00024 0.00000 -0.00635 -0.00636 1.28439 D58 -1.99466 -0.00007 0.00000 0.00575 0.00576 -1.98890 D59 -0.20295 -0.00031 0.00000 -0.00393 -0.00393 -0.20688 D60 -2.55073 -0.00045 0.00000 -0.00683 -0.00683 -2.55755 D61 2.29029 -0.00032 0.00000 -0.00996 -0.00996 2.28033 D62 -0.05749 -0.00046 0.00000 -0.01286 -0.01285 -0.07034 D63 3.13938 -0.00023 0.00000 -0.00709 -0.00709 3.13229 D64 -0.19637 -0.00014 0.00000 -0.00235 -0.00235 -0.19872 D65 -0.02103 -0.00021 0.00000 -0.00619 -0.00619 -0.02723 D66 2.92641 -0.00012 0.00000 -0.00146 -0.00146 2.92495 D67 -2.81986 0.00007 0.00000 0.00353 0.00353 -2.81633 D68 0.53069 -0.00023 0.00000 -0.01168 -0.01168 0.51901 D69 0.51178 -0.00002 0.00000 -0.00108 -0.00108 0.51070 D70 -2.42085 -0.00032 0.00000 -0.01629 -0.01630 -2.43715 D71 -0.27920 0.00013 0.00000 0.00389 0.00387 -0.27533 D72 2.63893 0.00046 0.00000 0.02009 0.02008 2.65901 D73 2.73173 0.00027 0.00000 0.01036 0.01032 2.74205 D74 -0.26060 -0.00011 0.00000 -0.00299 -0.00298 -0.26358 D75 -0.10239 0.00010 0.00000 -0.00070 -0.00070 -0.10309 D76 3.02536 0.00014 0.00000 0.00221 0.00221 3.02757 D77 1.22455 -0.00013 0.00000 -0.00102 -0.00103 1.22353 D78 -1.93088 -0.00009 0.00000 0.00189 0.00188 -1.92900 D79 -2.71242 0.00002 0.00000 0.00144 0.00144 -2.71098 D80 0.41533 0.00006 0.00000 0.00435 0.00435 0.41968 D81 0.01094 -0.00010 0.00000 -0.00600 -0.00600 0.00494 D82 3.14133 -0.00005 0.00000 -0.00221 -0.00221 3.13912 D83 -3.11908 -0.00008 0.00000 -0.00455 -0.00455 -3.12363 D84 0.01132 -0.00003 0.00000 -0.00076 -0.00076 0.01056 D85 -2.96059 0.00003 0.00000 0.00171 0.00170 -2.95888 D86 0.18185 0.00003 0.00000 0.00173 0.00172 0.18357 D87 0.19267 -0.00003 0.00000 -0.00225 -0.00224 0.19043 D88 -2.94808 -0.00003 0.00000 -0.00223 -0.00222 -2.95030 D89 -3.13159 -0.00002 0.00000 -0.00071 -0.00071 -3.13230 D90 0.02363 -0.00005 0.00000 -0.00229 -0.00229 0.02135 D91 0.00916 -0.00002 0.00000 -0.00073 -0.00073 0.00843 D92 -3.11880 -0.00005 0.00000 -0.00231 -0.00231 -3.12111 D93 3.13327 0.00002 0.00000 0.00107 0.00107 3.13435 D94 -0.00809 0.00004 0.00000 0.00165 0.00165 -0.00643 D95 -0.00750 0.00002 0.00000 0.00109 0.00109 -0.00640 D96 3.13433 0.00004 0.00000 0.00167 0.00168 3.13600 D97 -0.00449 -0.00000 0.00000 -0.00013 -0.00013 -0.00462 D98 -3.13984 -0.00001 0.00000 -0.00048 -0.00048 -3.14031 D99 3.12366 0.00003 0.00000 0.00145 0.00145 3.12511 D100 -0.01168 0.00002 0.00000 0.00110 0.00110 -0.01058 D101 -0.00195 0.00001 0.00000 0.00065 0.00065 -0.00130 D102 -3.13984 0.00000 0.00000 0.00007 0.00007 -3.13977 D103 3.13343 0.00002 0.00000 0.00097 0.00097 3.13440 D104 -0.00446 0.00001 0.00000 0.00039 0.00039 -0.00406 D105 0.00359 -0.00001 0.00000 -0.00029 -0.00029 0.00330 D106 -3.13946 -0.00002 0.00000 -0.00076 -0.00076 -3.14021 D107 3.14147 0.00001 0.00000 0.00029 0.00029 -3.14142 D108 -0.00158 -0.00000 0.00000 -0.00018 -0.00018 -0.00175 D109 0.00120 -0.00001 0.00000 -0.00059 -0.00059 0.00061 D110 -3.14063 -0.00003 0.00000 -0.00118 -0.00118 3.14138 D111 -3.13893 -0.00000 0.00000 -0.00013 -0.00013 -3.13906 D112 0.00243 -0.00002 0.00000 -0.00071 -0.00071 0.00171 Item Value Threshold Converged? Maximum Force 0.003525 0.000002 NO RMS Force 0.000687 0.000001 NO Maximum Displacement 0.102772 0.000006 NO RMS Displacement 0.015247 0.000004 NO Predicted change in Energy=-2.138816D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.647104 5.291300 7.265606 2 9 0 -1.128153 8.016507 3.889983 3 9 0 3.862471 9.728293 3.916549 4 8 0 3.111716 5.658292 4.842333 5 1 0 3.315638 5.426586 3.914534 6 7 0 5.311258 7.401260 0.946064 7 7 0 4.426560 6.007401 2.474045 8 7 0 4.995963 7.075891 3.084192 9 7 0 2.040053 7.527587 8.459525 10 7 0 -0.451239 9.364514 15.420497 11 6 0 4.636762 6.252500 1.193313 12 6 0 5.516105 7.892519 2.156569 13 6 0 4.950488 7.195941 4.531205 14 6 0 3.539738 6.954026 5.036171 15 6 0 2.425660 8.042212 4.917166 16 6 0 1.063562 7.563742 4.571528 17 6 0 0.103468 8.436561 4.214849 18 6 0 0.334576 9.858681 4.410327 19 6 0 1.619335 10.251110 4.344751 20 6 0 2.650616 9.412929 4.421607 21 6 0 3.071307 7.581371 6.283219 22 6 0 2.290988 6.909378 7.342303 23 6 0 1.008664 5.499284 8.843527 24 6 0 1.313773 6.741183 9.326734 25 6 0 0.935776 7.287971 10.644255 26 6 0 0.391842 6.471431 11.643674 27 6 0 0.031308 7.000137 12.872144 28 6 0 0.217311 8.365203 13.120938 29 6 0 0.766328 9.190371 12.133242 30 6 0 1.121092 8.650963 10.907234 31 6 0 -0.152552 8.917311 14.392904 32 1 0 4.293464 5.579250 0.421257 33 1 0 6.020139 8.814622 2.403974 34 1 0 0.848497 6.504536 4.626320 35 1 0 -0.485453 10.475541 4.772055 36 1 0 3.703980 8.360548 6.695562 37 1 0 0.442728 4.709615 9.315643 38 1 0 0.255894 5.409420 11.471873 39 1 0 -0.387952 6.360836 13.640670 40 1 0 0.910761 10.247051 12.328334 41 1 0 1.546515 9.283401 10.137500 42 1 0 5.325865 8.178478 4.803939 43 1 0 5.593045 6.430244 4.972887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.150110 0.000000 3 F 5.984225 5.276101 0.000000 4 O 2.855175 4.944152 4.240945 0.000000 5 H 3.745930 5.143498 4.336325 0.977795 0.000000 6 N 7.603589 7.107123 4.042011 4.801753 4.085786 7 N 5.585449 6.074225 4.030391 2.731205 1.909582 8 N 5.646579 6.248108 3.002143 2.941264 2.496632 9 N 2.565313 5.581870 5.366838 4.210321 5.167036 10 N 9.353949 11.628761 12.291512 11.761305 12.731215 11 C 6.836279 6.604392 4.482932 3.999274 3.135689 12 C 6.916486 6.867769 3.033496 4.241012 3.743438 13 C 4.692223 6.167200 2.823896 2.417074 2.486692 14 C 3.364090 4.922582 3.009032 1.378296 1.908236 15 C 3.699843 3.699372 2.430747 2.481803 2.939189 16 C 3.572474 2.339469 3.598357 2.810518 3.173472 17 C 4.645708 1.341220 3.985933 4.142713 4.412276 18 C 5.544035 2.409136 3.564668 5.053949 5.364327 19 C 5.756030 3.570567 2.342723 4.854767 5.132111 20 C 5.107171 4.063461 1.350233 3.806168 4.073120 21 C 2.870169 4.853080 3.291860 2.403335 3.211459 22 C 1.743171 4.983450 4.706553 2.913531 3.872749 23 C 1.714846 5.953150 7.092520 4.523015 5.442645 24 C 2.541952 6.094892 6.684967 4.951273 5.918407 25 C 3.988477 7.100053 7.731930 6.407251 7.376831 26 C 4.704878 8.050924 9.075290 7.370017 8.329459 27 C 6.079818 9.113538 10.115499 8.704443 9.669626 28 C 6.765952 9.335009 9.993298 9.178249 10.148546 29 C 6.298603 8.539223 8.797131 8.434084 9.392136 30 C 4.982518 7.396178 7.585874 7.049943 8.006904 31 C 8.196651 10.586529 11.248649 10.606133 11.576258 32 H 7.343790 6.882311 5.442185 4.576973 3.630762 33 H 7.427833 7.344609 2.788944 4.936287 4.590741 34 H 3.012564 2.595264 4.469947 2.425892 2.784852 35 H 6.135304 2.690346 4.493853 6.012525 6.377742 36 H 3.738446 5.598138 3.101412 3.329778 4.061165 37 H 2.447760 6.545303 8.126007 5.294714 6.159516 38 H 4.431941 8.136188 9.420350 7.222774 8.153264 39 H 6.776932 9.917915 11.133930 9.494840 10.449264 40 H 7.122702 8.963162 8.929717 9.052134 9.990613 41 H 4.918818 6.913056 6.652956 6.605306 7.531941 42 H 5.284779 6.520422 2.308877 3.354886 3.522068 43 H 4.703637 6.990237 3.871416 2.601912 2.704445 6 7 8 9 10 6 N 0.000000 7 N 2.249502 0.000000 8 N 2.185604 1.355791 0.000000 9 N 8.195660 6.620600 6.151068 0.000000 10 N 15.702546 14.236353 13.678240 7.618135 0.000000 11 C 1.354889 1.320808 2.093423 7.820907 15.426768 12 C 1.322355 2.200357 1.340863 7.207174 14.618747 13 C 3.609093 2.432907 1.452697 4.900236 12.347390 14 C 4.479652 2.871766 2.438374 3.781187 11.382995 15 C 4.950470 3.756713 3.301519 3.600255 10.970187 16 C 5.586888 4.258097 4.232487 4.008910 11.101240 17 C 6.235213 5.255505 5.202530 4.753301 11.257680 18 C 6.542736 5.943557 5.588477 4.973796 11.049233 19 C 5.770876 5.421172 4.803399 4.952368 11.302455 20 C 4.817180 4.306343 3.570865 4.498009 11.428011 21 C 5.790945 4.338652 3.767438 2.408876 9.953782 22 C 7.090547 5.392047 5.047389 1.301282 8.877202 23 C 9.192375 7.246413 7.180125 2.307646 7.767101 24 C 9.308664 7.562223 7.255335 1.377666 6.865208 25 C 10.640140 8.976512 8.583977 2.459652 5.389651 26 C 11.811185 10.028777 9.737969 3.737763 4.831677 27 C 13.048760 11.332441 10.975315 4.876932 3.509592 28 C 13.232727 11.689027 11.190806 5.074718 2.594909 29 C 12.206976 10.808732 10.210100 4.228880 3.509821 30 C 10.878611 9.435742 8.871047 2.845654 4.832279 31 C 14.593462 13.095611 12.561250 6.476406 1.159807 32 H 2.151986 2.101182 3.134431 8.572492 16.180780 33 H 2.150722 3.228760 2.129510 7.359840 14.546855 34 H 5.853600 4.204993 4.461623 4.142450 11.242021 35 H 7.595477 7.026592 6.667266 5.354068 10.706300 36 H 6.046512 4.886781 4.044942 2.563990 9.715879 37 H 10.049746 8.022632 8.072311 3.350426 7.728940 38 H 11.845539 9.935439 9.777453 4.091955 5.633333 39 H 13.954086 12.165441 11.871693 5.839588 3.491972 40 H 12.530722 11.289043 10.592418 4.861941 3.492189 41 H 10.109315 8.817901 8.156038 2.478319 5.648686 42 H 3.935414 3.309188 2.069314 4.958178 12.144667 43 H 4.151817 2.789928 2.083396 5.097505 12.421588 11 12 13 14 15 11 C 0.000000 12 C 2.095416 0.000000 13 C 3.482819 2.538511 0.000000 14 C 4.057482 3.616477 1.517804 0.000000 15 C 4.686056 4.146583 2.690705 1.561883 0.000000 16 C 5.089151 5.075949 3.904497 2.592121 1.484490 17 C 5.869460 5.816282 5.013264 3.831505 2.457913 18 C 6.470125 5.982763 5.330237 4.370556 2.815862 19 C 5.918218 5.053306 4.523869 3.877728 2.420134 20 C 4.935075 3.956396 3.196319 2.685969 1.474805 21 C 5.488506 4.806567 2.597966 1.472453 1.579663 22 C 6.613942 6.185450 3.880378 2.622902 2.680063 23 C 8.500365 8.411897 6.083810 4.797767 4.887808 24 C 8.799637 8.390258 6.035693 4.838300 4.730037 25 C 10.202441 9.663628 7.314079 6.192152 5.965583 26 C 11.281725 10.875786 8.478996 7.334933 7.200672 27 C 12.576337 12.070745 9.685449 8.585667 8.372604 28 C 12.894313 12.186798 9.876925 8.854005 8.501941 29 C 11.970522 11.125592 8.903702 7.941124 7.492890 30 C 10.605321 9.821686 7.578596 6.572582 6.160633 31 C 14.292234 13.524487 11.236424 10.248704 9.859137 32 H 1.080365 3.139646 4.465092 4.873966 5.456012 33 H 3.153395 1.079598 2.879130 4.067268 4.453429 34 H 5.118595 5.460104 4.160939 2.759129 2.221819 35 H 7.541788 7.037860 6.353207 5.354717 3.796937 36 H 5.965626 4.909715 2.755817 2.181481 2.213172 37 H 9.270527 9.333937 7.027984 5.739576 5.863857 38 H 11.204981 10.982281 8.567598 7.388349 7.389429 39 H 13.423717 13.003404 10.591444 9.477132 9.318957 40 H 12.402751 11.411302 9.296445 8.422065 7.879191 41 H 9.936523 9.021500 6.882955 5.951680 5.437402 42 H 4.149804 2.669556 1.086586 2.177950 2.905612 43 H 3.902724 3.174243 1.092820 2.120005 3.554416 16 17 18 19 20 16 C 0.000000 17 C 1.345665 0.000000 18 C 2.413327 1.453976 0.000000 19 C 2.753589 2.367977 1.344956 0.000000 20 C 2.441456 2.735691 2.358572 1.331163 0.000000 21 C 2.638416 3.717200 4.022879 3.604634 2.645219 22 C 3.100316 4.110779 4.595913 4.539120 3.863621 23 C 4.744995 5.556225 6.253958 6.572043 6.129111 24 C 4.832307 5.520010 5.903276 6.101894 5.743313 25 C 6.080328 6.584016 6.769922 6.995084 6.795401 26 C 7.187461 7.689756 7.987368 8.310655 8.118665 27 C 8.383520 8.775949 8.936755 9.263211 9.170273 28 C 8.628493 8.907103 8.838494 9.085361 9.093793 29 C 7.740399 7.981764 7.763792 7.906540 7.941624 30 C 6.428572 6.772707 6.654848 6.773102 6.706967 31 C 9.988518 10.192619 10.038691 10.289994 10.369674 32 H 5.620963 6.333374 7.063922 6.661159 5.779173 33 H 5.552535 6.199128 6.118916 5.019680 3.972719 34 H 1.082208 2.111184 3.400155 3.835399 3.427578 35 H 3.304275 2.194253 1.088032 2.159419 3.329698 36 H 3.481124 4.373032 4.338154 3.666917 2.718079 37 H 5.571185 6.326400 7.112433 7.536733 7.137753 38 H 7.273802 7.864555 8.346709 8.723349 8.453936 39 H 9.263002 9.664173 9.897283 10.275094 10.175426 40 H 8.209235 8.352140 7.948438 8.014967 8.138747 41 H 5.845555 6.154456 5.882198 5.873475 5.822994 42 H 4.312672 5.261850 5.281191 4.271419 2.971028 43 H 4.686376 5.893673 6.302550 5.548327 4.225897 21 22 23 24 25 21 C 0.000000 22 C 1.477204 0.000000 23 C 3.891627 2.426189 0.000000 24 C 3.613561 2.218378 1.367075 0.000000 25 C 4.864690 3.589264 2.539160 1.475710 0.000000 26 C 6.094750 4.722324 3.027600 2.508174 1.400514 27 C 7.279653 5.974406 4.408802 3.779114 2.421652 28 C 7.450778 6.309690 5.209220 4.270323 2.794742 29 C 6.490345 5.520925 4.950260 3.764931 2.421760 30 C 5.131168 4.136485 3.768900 2.486437 1.400446 31 C 8.828646 7.727461 6.620190 5.705411 4.229843 32 H 6.313854 7.326666 9.040516 9.462355 10.895112 33 H 5.026436 6.474845 8.807621 8.624015 9.802226 34 H 2.974184 3.101812 4.338319 4.729310 6.069343 35 H 4.828082 5.199262 6.600939 6.158550 6.831049 36 H 1.085089 2.126198 4.479433 3.906213 4.940198 37 H 4.934775 3.485555 1.080164 2.210455 2.942146 38 H 6.290155 4.841986 2.735497 2.737577 2.162440 39 H 8.221208 6.866370 5.070048 4.653018 3.404459 40 H 6.951059 6.156752 5.890225 4.632832 3.404835 41 H 4.480779 3.742105 4.035244 2.678504 2.147451 42 H 2.761854 4.155044 6.491115 6.214369 7.360379 43 H 3.066142 4.092344 6.071662 6.112678 7.388522 26 27 28 29 30 26 C 0.000000 27 C 1.385154 0.000000 28 C 2.408141 1.399964 0.000000 29 C 2.787930 2.425563 1.399238 0.000000 30 C 2.413402 2.788140 2.408104 1.385609 0.000000 31 C 3.719806 2.453991 1.435102 2.454582 3.720618 32 H 11.914751 13.236671 13.625654 12.753488 11.377833 33 H 11.069793 12.195943 12.195414 11.063560 9.814932 34 H 7.032275 8.301025 8.718888 7.973351 6.643143 35 H 8.001356 8.829321 8.640096 7.576654 6.599280 36 H 6.246826 7.313645 7.310428 6.235926 4.949125 37 H 2.919986 4.250230 5.281516 5.302901 4.304367 38 H 1.084374 2.131098 3.384901 3.872150 3.402204 39 H 2.146696 1.084029 2.157302 3.407488 3.872153 40 H 3.872123 3.407581 2.156489 1.084201 2.147384 41 H 3.392492 3.871359 3.392753 2.144838 1.083260 42 H 8.604683 9.721973 9.762411 8.690914 7.426546 43 H 8.458936 9.677600 9.951548 9.065659 7.755413 31 32 33 34 35 31 C 0.000000 32 H 15.037174 0.000000 33 H 13.485069 4.168957 0.000000 34 H 10.109883 5.514209 6.084504 0.000000 35 H 9.751904 8.108092 7.119634 4.191604 0.000000 36 H 8.627392 6.888396 4.897805 3.985013 5.071925 37 H 6.621000 9.731111 9.784159 5.037473 7.399434 38 H 4.583072 11.766347 11.271589 6.957877 8.432244 39 H 2.675226 14.045619 13.166170 9.099888 9.777149 40 H 2.676058 13.229117 11.253912 8.563370 7.687586 41 H 4.596662 10.755085 8.946536 6.211475 5.859871 42 H 11.068296 5.199013 2.578086 4.783352 6.248915 43 H 11.310795 4.809412 3.530861 4.757768 7.304307 36 37 38 39 40 36 H 0.000000 37 H 5.552469 0.000000 38 H 6.588749 2.274635 0.000000 39 H 8.305257 4.703448 2.454264 0.000000 40 H 6.564229 6.321278 4.956314 4.302504 0.000000 41 H 4.165724 4.776329 4.295810 4.955375 2.476400 42 H 2.498379 7.498901 8.822338 10.678921 8.965973 43 H 3.203474 6.953118 8.471368 10.531268 9.518109 41 42 43 41 H 0.000000 42 H 6.629572 0.000000 43 H 7.154589 1.776583 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3230913 0.0641091 0.0618145 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2861.3170310811 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2861.2829540756 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.010499 -0.003563 0.003005 Rot= 1.000000 0.000080 -0.000087 -0.000520 Ang= 0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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= 36645075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2096 301. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2437 2014. Error on total polarization charges = 0.00877 SCF Done: E(RwB97XD) = -1754.31175330 A.U. after 12 cycles NFock= 12 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 0.000515984 -0.000463173 0.000112121 2 9 -0.000666973 -0.000382795 0.000014134 3 9 -0.000248534 -0.000834496 0.000224435 4 8 0.000084807 0.000230975 0.000983409 5 1 -0.000040176 0.000110369 -0.000226136 6 7 0.000457541 0.000394251 -0.001505331 7 7 -0.000365582 0.000213216 0.000658141 8 7 0.000100088 -0.000806807 -0.001301479 9 7 0.000000147 0.000082979 0.000604018 10 7 -0.000037616 -0.000000540 0.000112544 11 6 0.000928460 0.001260957 0.001169193 12 6 -0.000971592 -0.000753223 0.000226152 13 6 -0.000563806 0.000015956 -0.000058416 14 6 0.000251702 -0.001361298 0.000396033 15 6 -0.000512188 0.002233892 -0.001077059 16 6 0.000126194 -0.000498686 0.000017172 17 6 0.000882280 0.001149313 0.000377322 18 6 -0.000782052 -0.001852215 -0.000361713 19 6 0.000308262 0.003074171 0.000003702 20 6 0.000788624 -0.002268105 0.000380676 21 6 0.000197374 -0.000766831 0.000395286 22 6 -0.000708276 -0.000250902 -0.000159474 23 6 -0.000221762 0.000341889 -0.000384719 24 6 0.000467931 0.000233597 -0.000077251 25 6 0.000021603 0.000344278 0.000013148 26 6 0.000091173 -0.000042949 -0.000228564 27 6 -0.000058317 0.000292073 0.000308151 28 6 0.000017878 -0.000279967 -0.000201093 29 6 -0.000137493 0.000191143 0.000399820 30 6 0.000011248 -0.000589558 -0.000272978 31 6 0.000018061 0.000112923 0.000007774 32 1 0.000056642 0.000130698 0.000113079 33 1 -0.000032159 0.000012374 -0.000050590 34 1 -0.000011675 0.000112610 -0.000118859 35 1 0.000011851 0.000060143 -0.000104296 36 1 0.000001064 0.000093277 -0.000184389 37 1 0.000019376 -0.000010888 -0.000196378 38 1 -0.000001715 0.000046682 0.000027470 39 1 0.000018333 0.000040533 -0.000019997 40 1 -0.000010314 -0.000078081 -0.000012814 41 1 0.000009500 0.000025223 -0.000040898 42 1 -0.000154759 0.000311854 -0.000135840 43 1 0.000138869 0.000125136 0.000174490 ------------------------------------------------------------------- Cartesian Forces: Max 0.003074171 RMS 0.000614908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001834426 RMS 0.000426874 Search for a local minimum. Step number 2 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.56D-04 DEPred=-2.14D-04 R= 7.29D-01 TightC=F SS= 1.41D+00 RLast= 7.85D-02 DXNew= 5.0454D-01 2.3547D-01 Trust test= 7.29D-01 RLast= 7.85D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00515 0.01002 0.01069 0.01089 0.01213 Eigenvalues --- 0.01434 0.01564 0.01612 0.01612 0.01643 Eigenvalues --- 0.01716 0.01771 0.01787 0.01871 0.01974 Eigenvalues --- 0.02023 0.02097 0.02103 0.02105 0.02153 Eigenvalues --- 0.02158 0.02175 0.02187 0.02188 0.02212 Eigenvalues --- 0.02213 0.02217 0.02286 0.02382 0.02484 Eigenvalues --- 0.02496 0.02519 0.02539 0.02563 0.02584 Eigenvalues --- 0.02713 0.02836 0.04535 0.04560 0.05101 Eigenvalues --- 0.05645 0.09133 0.09170 0.11228 0.12593 Eigenvalues --- 0.14414 0.15746 0.15892 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16055 0.17655 0.19395 0.20511 0.21292 Eigenvalues --- 0.22025 0.22152 0.22633 0.22952 0.23272 Eigenvalues --- 0.23467 0.23811 0.23964 0.24168 0.24476 Eigenvalues --- 0.24627 0.24892 0.24961 0.24999 0.24999 Eigenvalues --- 0.25000 0.25000 0.30093 0.30519 0.30551 Eigenvalues --- 0.31435 0.32592 0.33329 0.34056 0.34732 Eigenvalues --- 0.34906 0.34993 0.35070 0.35205 0.35316 Eigenvalues --- 0.35397 0.35419 0.35457 0.35572 0.35722 Eigenvalues --- 0.35892 0.35946 0.35968 0.36766 0.37995 Eigenvalues --- 0.40251 0.41925 0.42533 0.45722 0.45978 Eigenvalues --- 0.46748 0.46826 0.47938 0.48303 0.49270 Eigenvalues --- 0.49728 0.50033 0.51601 0.52544 0.54120 Eigenvalues --- 0.54812 0.55373 0.56845 0.58044 0.60570 Eigenvalues --- 0.62227 0.64178 1.28150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.90542529D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.17142 -0.17142 Iteration 1 RMS(Cart)= 0.02529341 RMS(Int)= 0.00013925 Iteration 2 RMS(Cart)= 0.00032129 RMS(Int)= 0.00000501 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29412 -0.00009 -0.00003 -0.00022 -0.00026 3.29386 R2 3.24059 -0.00010 -0.00032 -0.00067 -0.00099 3.23960 R3 2.53454 0.00073 0.00067 0.00188 0.00255 2.53709 R4 2.55157 -0.00050 -0.00058 -0.00150 -0.00208 2.54949 R5 1.84776 0.00018 -0.00098 -0.00100 -0.00198 1.84578 R6 2.60460 -0.00044 -0.00005 -0.00077 -0.00082 2.60378 R7 2.56037 -0.00031 0.00055 0.00031 0.00086 2.56123 R8 2.49889 -0.00024 0.00101 0.00103 0.00205 2.50094 R9 2.56207 -0.00132 0.00019 -0.00173 -0.00154 2.56054 R10 2.49596 0.00029 -0.00020 0.00012 -0.00008 2.49589 R11 2.53386 -0.00000 -0.00071 -0.00096 -0.00168 2.53219 R12 2.74520 0.00066 0.00027 0.00173 0.00200 2.74720 R13 2.45907 0.00030 0.00028 0.00074 0.00103 2.46009 R14 2.60341 -0.00053 0.00053 -0.00016 0.00037 2.60378 R15 2.19172 0.00011 0.00016 0.00028 0.00044 2.19216 R16 2.04159 -0.00018 -0.00007 -0.00049 -0.00056 2.04103 R17 2.04014 -0.00002 -0.00017 -0.00026 -0.00043 2.03972 R18 2.86823 -0.00000 -0.00008 -0.00012 -0.00020 2.86803 R19 2.05335 0.00019 -0.00034 -0.00001 -0.00035 2.05300 R20 2.06513 0.00007 -0.00050 -0.00050 -0.00100 2.06413 R21 2.95153 -0.00030 0.00098 0.00162 0.00260 2.95413 R22 2.78253 -0.00006 -0.00060 -0.00127 -0.00187 2.78066 R23 2.80528 -0.00038 -0.00054 -0.00192 -0.00247 2.80281 R24 2.78698 -0.00146 -0.00037 -0.00399 -0.00435 2.78262 R25 2.98513 0.00085 0.00029 0.00223 0.00252 2.98765 R26 2.54294 -0.00003 -0.00002 -0.00011 -0.00014 2.54280 R27 2.04508 -0.00011 -0.00008 -0.00036 -0.00043 2.04464 R28 2.74762 -0.00045 -0.00037 -0.00121 -0.00158 2.74603 R29 2.54160 0.00124 0.00063 0.00273 0.00337 2.54496 R30 2.05608 -0.00001 -0.00014 -0.00020 -0.00034 2.05574 R31 2.51553 0.00154 0.00069 0.00299 0.00369 2.51922 R32 2.79151 -0.00002 0.00004 0.00000 0.00004 2.79155 R33 2.05052 -0.00000 -0.00027 -0.00037 -0.00064 2.04988 R34 2.58340 0.00022 -0.00005 0.00024 0.00019 2.58359 R35 2.04121 -0.00009 -0.00017 -0.00041 -0.00058 2.04063 R36 2.78869 0.00012 0.00005 0.00035 0.00040 2.78909 R37 2.64659 0.00001 0.00028 0.00039 0.00067 2.64726 R38 2.64646 -0.00037 0.00036 -0.00018 0.00018 2.64664 R39 2.61756 0.00032 -0.00018 0.00030 0.00012 2.61768 R40 2.04917 -0.00005 -0.00032 -0.00054 -0.00087 2.04830 R41 2.64555 -0.00024 0.00031 -0.00002 0.00029 2.64584 R42 2.04852 -0.00005 -0.00023 -0.00040 -0.00063 2.04788 R43 2.64418 -0.00013 0.00021 0.00005 0.00025 2.64443 R44 2.71195 0.00016 -0.00032 -0.00011 -0.00042 2.71153 R45 2.61842 0.00037 -0.00021 0.00034 0.00013 2.61855 R46 2.04884 -0.00008 -0.00020 -0.00044 -0.00064 2.04820 R47 2.04706 0.00005 -0.00022 -0.00018 -0.00041 2.04666 A1 1.55525 -0.00039 0.00076 -0.00021 0.00053 1.55578 A2 1.86654 -0.00021 0.00004 -0.00102 -0.00098 1.86556 A3 1.79779 -0.00151 0.00102 -0.00353 -0.00250 1.79529 A4 1.79599 -0.00080 0.00088 -0.00168 -0.00080 1.79519 A5 1.90875 0.00016 0.00032 0.00067 0.00099 1.90974 A6 2.09468 0.00078 0.00012 0.00273 0.00285 2.09753 A7 2.27959 -0.00094 -0.00043 -0.00347 -0.00390 2.27569 A8 1.95079 -0.00019 -0.00007 -0.00070 -0.00079 1.95000 A9 1.99710 0.00132 -0.00137 0.00289 0.00152 1.99863 A10 2.16053 -0.00068 0.00094 -0.00122 -0.00028 2.16025 A11 2.12555 -0.00064 0.00043 -0.00167 -0.00124 2.12431 A12 1.92511 0.00082 -0.00086 0.00166 0.00080 1.92591 A13 2.21356 -0.00046 0.00088 -0.00047 0.00041 2.21397 A14 2.14451 -0.00036 -0.00002 -0.00118 -0.00120 2.14331 A15 1.92551 0.00128 -0.00101 0.00354 0.00252 1.92803 A16 1.89013 -0.00074 0.00084 -0.00528 -0.00444 1.88568 A17 1.90316 -0.00001 0.00016 0.00472 0.00487 1.90803 A18 1.96245 -0.00057 0.00079 -0.00413 -0.00334 1.95911 A19 1.87588 -0.00014 -0.00035 0.00242 0.00205 1.87793 A20 1.90603 0.00019 -0.00045 -0.00094 -0.00139 1.90465 A21 1.97326 0.00098 0.00032 0.00516 0.00547 1.97874 A22 2.00728 0.00053 -0.00175 0.00142 -0.00033 2.00695 A23 2.00518 -0.00032 0.00062 -0.00074 -0.00013 2.00505 A24 2.12538 -0.00154 0.00085 -0.00803 -0.00718 2.11819 A25 2.10546 -0.00050 -0.00023 -0.00124 -0.00147 2.10398 A26 2.03495 0.00044 -0.00033 0.00232 0.00197 2.03692 A27 2.17043 -0.00081 0.00125 -0.00592 -0.00466 2.16578 A28 1.94044 0.00034 -0.00020 0.00128 0.00107 1.94152 A29 2.07413 0.00002 -0.00058 0.00038 -0.00021 2.07392 A30 2.09368 -0.00014 0.00021 0.00200 0.00220 2.09588 A31 2.10285 -0.00035 0.00021 -0.00168 -0.00148 2.10138 A32 2.07832 0.00024 -0.00037 0.00083 0.00046 2.07878 A33 2.10187 0.00011 0.00016 0.00087 0.00103 2.10291 A34 2.11324 -0.00042 -0.00005 -0.00143 -0.00148 2.11177 A35 2.07699 -0.00000 -0.00002 -0.00005 -0.00007 2.07692 A36 2.07757 0.00044 0.00020 0.00169 0.00189 2.07947 A37 2.01603 0.00053 0.00021 0.00296 0.00316 2.01919 A38 2.07080 -0.00020 0.00011 -0.00088 -0.00079 2.07001 A39 2.17820 -0.00032 0.00019 -0.00128 -0.00111 2.17709 A40 2.15737 -0.00183 -0.00095 -0.00646 -0.00739 2.14998 A41 2.07107 -0.00144 0.00052 -0.00406 -0.00354 2.06753 A42 2.12547 0.00043 -0.00098 -0.00013 -0.00112 2.12435 A43 2.07882 0.00101 0.00073 0.00396 0.00469 2.08351 A44 2.19128 0.00060 -0.00009 0.00031 0.00023 2.19151 A45 2.02894 -0.00059 -0.00067 -0.00068 -0.00135 2.02759 A46 2.13745 0.00089 -0.00103 -0.00007 -0.00111 2.13634 A47 1.93633 -0.00085 0.00047 -0.00224 -0.00177 1.93456 A48 1.94143 0.00005 0.00066 0.00125 0.00191 1.94334 A49 1.99054 0.00035 -0.00054 0.00045 -0.00010 1.99044 A50 2.19671 -0.00007 -0.00007 -0.00036 -0.00043 2.19628 A51 2.09588 -0.00028 0.00061 -0.00014 0.00047 2.09635 A52 1.93085 0.00034 -0.00061 0.00029 -0.00033 1.93052 A53 2.10432 -0.00034 0.00003 -0.00131 -0.00128 2.10304 A54 2.24794 0.00000 0.00057 0.00110 0.00167 2.24961 A55 1.99733 -0.00012 0.00047 0.00012 0.00058 1.99791 A56 2.07777 -0.00011 0.00029 0.00009 0.00038 2.07815 A57 2.20806 0.00022 -0.00076 -0.00023 -0.00099 2.20708 A58 2.11831 0.00020 -0.00063 -0.00020 -0.00083 2.11748 A59 2.08791 -0.00009 0.00026 0.00007 0.00032 2.08823 A60 2.07696 -0.00011 0.00037 0.00013 0.00051 2.07747 A61 2.10765 0.00004 -0.00023 -0.00014 -0.00037 2.10728 A62 2.10208 0.00000 0.00039 0.00055 0.00094 2.10301 A63 2.07339 -0.00004 -0.00016 -0.00040 -0.00056 2.07284 A64 2.08887 0.00001 -0.00040 -0.00047 -0.00086 2.08801 A65 2.09940 0.00001 -0.00037 -0.00042 -0.00079 2.09861 A66 2.09490 -0.00003 0.00077 0.00088 0.00165 2.09655 A67 2.09637 -0.00004 0.00086 0.00100 0.00185 2.09823 A68 2.09255 0.00005 -0.00034 -0.00027 -0.00061 2.09194 A69 2.09426 -0.00002 -0.00052 -0.00073 -0.00124 2.09302 A70 2.08916 -0.00000 -0.00066 -0.00090 -0.00156 2.08759 A71 2.09441 0.00000 0.00082 0.00109 0.00192 2.09632 A72 2.09962 0.00000 -0.00016 -0.00019 -0.00035 2.09927 A73 2.10732 0.00009 0.00006 0.00039 0.00044 2.10777 A74 2.07916 -0.00005 0.00061 0.00061 0.00122 2.08038 A75 2.09670 -0.00004 -0.00067 -0.00100 -0.00167 2.09503 A76 3.14253 -0.00010 0.00031 -0.00438 -0.00407 3.13846 A77 3.14147 0.00001 -0.00004 0.00047 0.00043 3.14190 D1 0.00245 0.00030 -0.00146 0.01137 0.00990 0.01235 D2 3.13368 0.00017 -0.00098 0.00518 0.00419 3.13788 D3 -0.00404 -0.00028 0.00134 -0.01092 -0.00957 -0.01361 D4 3.12576 -0.00011 0.00112 -0.00412 -0.00300 3.12276 D5 -0.84236 0.00013 0.00018 -0.00066 -0.00047 -0.84283 D6 1.70774 -0.00047 -0.00035 -0.00568 -0.00603 1.70171 D7 2.92929 0.00009 -0.00069 -0.00456 -0.00526 2.92403 D8 -0.00843 0.00003 0.00003 0.00131 0.00135 -0.00708 D9 3.13558 -0.00007 0.00033 -0.00212 -0.00179 3.13378 D10 0.00489 0.00010 -0.00064 0.00274 0.00210 0.00699 D11 -3.13251 -0.00002 -0.00165 -0.00269 -0.00435 -3.13686 D12 -0.00472 0.00021 -0.00094 0.00612 0.00518 0.00046 D13 3.11931 0.00011 -0.00068 0.00288 0.00218 3.12149 D14 0.00826 -0.00014 0.00056 -0.00462 -0.00406 0.00420 D15 -3.13569 -0.00005 0.00027 -0.00126 -0.00099 -3.13668 D16 -0.00019 -0.00020 0.00104 -0.00580 -0.00476 -0.00495 D17 3.13741 -0.00008 0.00201 -0.00062 0.00138 3.13878 D18 -3.12175 -0.00012 0.00074 -0.00219 -0.00146 -3.12321 D19 0.01585 -0.00000 0.00170 0.00299 0.00468 0.02053 D20 -0.84326 -0.00032 0.00316 -0.00326 -0.00010 -0.84336 D21 -2.99785 0.00005 0.00227 0.00310 0.00537 -2.99248 D22 1.21309 0.00026 0.00225 0.00459 0.00685 1.21994 D23 2.27650 -0.00042 0.00350 -0.00722 -0.00373 2.27277 D24 0.12192 -0.00004 0.00260 -0.00086 0.00174 0.12366 D25 -1.95033 0.00016 0.00258 0.00063 0.00322 -1.94712 D26 -0.00013 -0.00023 0.00115 -0.00842 -0.00726 -0.00739 D27 -3.13202 -0.00011 0.00071 -0.00262 -0.00191 -3.13393 D28 -0.00314 0.00000 -0.00008 -0.00033 -0.00040 -0.00355 D29 -3.13792 0.00008 -0.00066 0.00339 0.00272 -3.13520 D30 1.16059 0.00051 -0.00080 0.02452 0.02371 1.18430 D31 -1.34448 0.00029 0.00077 0.02589 0.02666 -1.31782 D32 -2.65123 0.00067 0.00049 0.02907 0.02956 -2.62167 D33 -3.01061 0.00008 0.00009 0.01745 0.01754 -2.99307 D34 0.76751 -0.00014 0.00167 0.01882 0.02049 0.78800 D35 -0.53925 0.00024 0.00138 0.02201 0.02339 -0.51586 D36 -0.91248 -0.00012 -0.00022 0.01539 0.01516 -0.89732 D37 2.86564 -0.00034 0.00135 0.01676 0.01811 2.88375 D38 1.55888 0.00004 0.00107 0.01994 0.02101 1.57990 D39 -0.03230 -0.00020 0.00212 -0.00002 0.00209 -0.03021 D40 -2.58516 -0.00028 0.00083 0.00388 0.00470 -2.58047 D41 2.46142 0.00016 0.00123 -0.00026 0.00098 2.46239 D42 -0.09145 0.00008 -0.00006 0.00364 0.00358 -0.08786 D43 0.08186 -0.00012 0.00126 -0.00220 -0.00094 0.08092 D44 2.66639 -0.00002 0.00124 0.00001 0.00125 2.66763 D45 -2.37812 -0.00075 0.00006 -0.00892 -0.00885 -2.38698 D46 0.20640 -0.00065 0.00004 -0.00670 -0.00666 0.19974 D47 -2.93311 0.00024 -0.00099 0.00548 0.00450 -2.92861 D48 0.22617 0.00018 -0.00114 0.00452 0.00338 0.22955 D49 -0.30548 -0.00008 0.00063 -0.00038 0.00026 -0.30522 D50 2.85380 -0.00014 0.00048 -0.00134 -0.00086 2.85293 D51 2.23503 0.00022 -0.00016 0.00590 0.00575 2.24077 D52 -0.88888 0.00016 -0.00032 0.00494 0.00463 -0.88425 D53 0.11411 0.00026 -0.00104 -0.00098 -0.00201 0.11209 D54 3.12401 0.00026 0.00103 -0.00286 -0.00181 3.12220 D55 -2.46590 0.00013 -0.00220 0.00228 0.00008 -2.46583 D56 0.54399 0.00013 -0.00012 0.00040 0.00028 0.54428 D57 1.28439 -0.00024 -0.00109 -0.00345 -0.00455 1.27985 D58 -1.98890 -0.00024 0.00099 -0.00533 -0.00434 -1.99324 D59 -0.20688 0.00016 -0.00067 0.00169 0.00102 -0.20586 D60 -2.55755 0.00011 -0.00117 0.00255 0.00138 -2.55618 D61 2.28033 0.00066 -0.00171 0.00821 0.00651 2.28684 D62 -0.07034 0.00061 -0.00220 0.00907 0.00687 -0.06347 D63 3.13229 0.00009 -0.00122 0.00150 0.00028 3.13257 D64 -0.19872 0.00017 -0.00040 0.00283 0.00242 -0.19630 D65 -0.02723 0.00014 -0.00106 0.00247 0.00141 -0.02582 D66 2.92495 0.00023 -0.00025 0.00380 0.00355 2.92850 D67 -2.81633 -0.00008 0.00061 -0.00248 -0.00187 -2.81820 D68 0.51901 -0.00007 -0.00200 -0.00651 -0.00852 0.51048 D69 0.51070 -0.00012 -0.00018 -0.00362 -0.00381 0.50689 D70 -2.43715 -0.00011 -0.00279 -0.00766 -0.01046 -2.44761 D71 -0.27533 0.00006 0.00066 0.00315 0.00380 -0.27153 D72 2.65901 0.00007 0.00344 0.00756 0.01100 2.67001 D73 2.74205 -0.00012 0.00177 -0.00345 -0.00168 2.74037 D74 -0.26358 0.00003 -0.00051 -0.00121 -0.00172 -0.26530 D75 -0.10309 -0.00001 -0.00012 0.01042 0.01030 -0.09279 D76 3.02757 -0.00014 0.00038 0.00389 0.00427 3.03185 D77 1.22353 0.00039 -0.00018 0.01104 0.01086 1.23439 D78 -1.92900 0.00026 0.00032 0.00451 0.00483 -1.92417 D79 -2.71098 0.00008 0.00025 0.00881 0.00906 -2.70193 D80 0.41968 -0.00005 0.00075 0.00228 0.00303 0.42270 D81 0.00494 0.00022 -0.00103 0.00886 0.00783 0.01277 D82 3.13912 0.00014 -0.00038 0.00481 0.00444 -3.13963 D83 -3.12363 0.00004 -0.00078 0.00137 0.00059 -3.12304 D84 0.01056 -0.00005 -0.00013 -0.00267 -0.00281 0.00775 D85 -2.95888 -0.00003 0.00029 -0.00139 -0.00110 -2.95998 D86 0.18357 -0.00004 0.00030 -0.00167 -0.00137 0.18220 D87 0.19043 0.00006 -0.00038 0.00281 0.00243 0.19286 D88 -2.95030 0.00005 -0.00038 0.00254 0.00216 -2.94814 D89 -3.13230 -0.00001 -0.00012 -0.00044 -0.00056 -3.13287 D90 0.02135 -0.00000 -0.00039 -0.00069 -0.00108 0.02026 D91 0.00843 -0.00000 -0.00013 -0.00017 -0.00030 0.00814 D92 -3.12111 0.00000 -0.00040 -0.00042 -0.00081 -3.12192 D93 3.13435 0.00000 0.00018 0.00034 0.00052 3.13487 D94 -0.00643 0.00001 0.00028 0.00072 0.00100 -0.00543 D95 -0.00640 -0.00000 0.00019 0.00007 0.00026 -0.00614 D96 3.13600 0.00000 0.00029 0.00045 0.00074 3.13674 D97 -0.00462 0.00000 -0.00002 0.00004 0.00002 -0.00460 D98 -3.14031 0.00000 -0.00008 0.00005 -0.00003 -3.14035 D99 3.12511 -0.00000 0.00025 0.00029 0.00054 3.12565 D100 -0.01058 0.00000 0.00019 0.00030 0.00049 -0.01010 D101 -0.00130 0.00000 0.00011 0.00018 0.00029 -0.00101 D102 -3.13977 0.00001 0.00001 0.00024 0.00025 -3.13952 D103 3.13440 -0.00000 0.00017 0.00017 0.00034 3.13474 D104 -0.00406 0.00000 0.00007 0.00023 0.00030 -0.00377 D105 0.00330 -0.00001 -0.00005 -0.00027 -0.00032 0.00298 D106 -3.14021 0.00000 -0.00013 -0.00011 -0.00024 -3.14046 D107 -3.14142 -0.00001 0.00005 -0.00033 -0.00028 3.14148 D108 -0.00175 -0.00000 -0.00003 -0.00017 -0.00020 -0.00195 D109 0.00061 0.00001 -0.00010 0.00015 0.00005 0.00065 D110 3.14138 0.00000 -0.00020 -0.00023 -0.00043 3.14095 D111 -3.13906 0.00000 -0.00002 -0.00002 -0.00004 -3.13910 D112 0.00171 -0.00001 -0.00012 -0.00040 -0.00052 0.00120 Item Value Threshold Converged? Maximum Force 0.001834 0.000002 NO RMS Force 0.000427 0.000001 NO Maximum Displacement 0.154554 0.000006 NO RMS Displacement 0.025284 0.000004 NO Predicted change in Energy=-9.596664D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.661549 5.273972 7.284267 2 9 0 -1.123226 8.007753 3.899999 3 9 0 3.877834 9.681981 3.906589 4 8 0 3.111535 5.634121 4.853391 5 1 0 3.308533 5.401655 3.925392 6 7 0 5.292755 7.467198 0.947888 7 7 0 4.408876 6.038011 2.445546 8 7 0 4.986212 7.087427 3.079085 9 7 0 2.047730 7.518999 8.464389 10 7 0 -0.464487 9.383584 15.411013 11 6 0 4.616605 6.313887 1.170725 12 6 0 5.502312 7.926909 2.171097 13 6 0 4.950821 7.174716 4.529788 14 6 0 3.543516 6.928836 5.042079 15 6 0 2.431158 8.020485 4.920703 16 6 0 1.066966 7.547284 4.581743 17 6 0 0.112651 8.423918 4.219230 18 6 0 0.352814 9.845811 4.398550 19 6 0 1.640704 10.233571 4.330129 20 6 0 2.664139 9.383483 4.414527 21 6 0 3.079787 7.560931 6.287317 22 6 0 2.298873 6.894989 7.349810 23 6 0 1.011248 5.493815 8.855149 24 6 0 1.318643 6.737095 9.333617 25 6 0 0.936313 7.290430 10.647387 26 6 0 0.387979 6.477908 11.648174 27 6 0 0.023879 7.011984 12.873337 28 6 0 0.211041 8.378122 13.116173 29 6 0 0.763930 9.199933 12.127647 30 6 0 1.122032 8.654447 10.905228 31 6 0 -0.162037 8.935943 14.384450 32 1 0 4.267460 5.661036 0.384324 33 1 0 6.012015 8.839175 2.441309 34 1 0 0.845787 6.490041 4.644958 35 1 0 -0.465559 10.472388 4.746520 36 1 0 3.715631 8.340022 6.694010 37 1 0 0.443024 4.706717 9.328105 38 1 0 0.250789 5.415842 11.480644 39 1 0 -0.398532 6.375782 13.642236 40 1 0 0.909008 10.257056 12.317907 41 1 0 1.549960 9.284249 10.135026 42 1 0 5.328376 8.151966 4.817372 43 1 0 5.596357 6.402527 4.954173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.165443 0.000000 3 F 5.979228 5.273868 0.000000 4 O 2.853300 4.947351 4.227153 0.000000 5 H 3.743114 5.141291 4.318060 0.976745 0.000000 6 N 7.625326 7.083218 3.957421 4.834341 4.131481 7 N 5.616474 6.049749 3.961712 2.764767 1.950807 8 N 5.659113 6.232666 2.940233 2.962208 2.524415 9 N 2.565535 5.579203 5.366686 4.209959 5.164811 10 N 9.351628 11.611645 12.300268 11.760519 12.728352 11 C 6.869437 6.577520 4.401680 4.036006 3.182987 12 C 6.923441 6.847875 2.954850 4.262323 3.777185 13 C 4.692472 6.163168 2.797508 2.420977 2.491215 14 C 3.362705 4.924114 2.996817 1.377860 1.906433 15 C 3.704331 3.698060 2.425256 2.482374 2.935763 16 C 3.581216 2.339604 3.593570 2.813227 3.171615 17 C 4.660010 1.342570 3.982094 4.144687 4.408409 18 C 5.562540 2.409503 3.562953 5.055270 5.358234 19 C 5.772780 3.574715 2.342732 4.857169 5.127659 20 C 5.111621 4.062205 1.349133 3.801379 4.063183 21 C 2.869754 4.854303 3.286883 2.402030 3.208346 22 C 1.743036 4.984997 4.702788 2.912441 3.869897 23 C 1.714320 5.952258 7.088462 4.521610 5.439533 24 C 2.541290 6.091101 6.683895 4.950095 5.915401 25 C 3.987812 7.091086 7.733720 6.406663 7.374288 26 C 4.702672 8.041044 9.076195 7.368772 8.326423 27 C 6.077858 9.101001 10.118519 8.703543 9.666842 28 C 6.763937 9.319620 9.998093 9.176926 10.145160 29 C 6.298986 8.525072 8.804236 8.434516 9.390363 30 C 4.982976 7.384622 7.591523 7.050193 8.004971 31 C 8.194394 10.569254 11.254452 10.604687 11.572724 32 H 7.385784 6.850295 5.359678 4.616216 3.677768 33 H 7.422363 7.330123 2.722517 4.950081 4.618210 34 H 3.018318 2.595270 4.463965 2.430979 2.787019 35 H 6.163462 2.687666 4.493917 6.017960 6.374194 36 H 3.737421 5.597450 3.097883 3.327869 4.057706 37 H 2.446192 6.543265 8.120592 5.291889 6.154948 38 H 4.429441 8.128475 9.419220 7.221633 8.150572 39 H 6.773603 9.904530 11.135578 9.492862 10.445493 40 H 7.122849 8.947095 8.938396 9.052163 9.988341 41 H 4.921544 6.902965 6.661127 6.607391 7.531711 42 H 5.273902 6.518094 2.296637 3.354882 3.526983 43 H 4.710168 6.988621 3.847800 2.602873 2.700792 6 7 8 9 10 6 N 0.000000 7 N 2.250955 0.000000 8 N 2.186366 1.354977 0.000000 9 N 8.187226 6.632858 6.149995 0.000000 10 N 15.684400 14.249416 13.676948 7.618628 0.000000 11 C 1.355345 1.320768 2.092083 7.826171 15.428102 12 C 1.323438 2.199741 1.339975 7.190693 14.595204 13 C 3.610052 2.435132 1.453758 4.901791 12.353369 14 C 4.484648 2.878263 2.441284 3.781254 11.384406 15 C 4.927284 3.737375 3.284883 3.599475 10.967653 16 C 5.573923 4.243772 4.222551 4.004703 11.090106 17 C 6.200844 5.224562 5.180514 4.752346 11.247670 18 C 6.478263 5.896202 5.551400 4.981751 11.052420 19 C 5.694722 5.368161 4.759807 4.962528 11.311070 20 C 4.753879 4.255958 3.528074 4.500850 11.432892 21 C 5.780616 4.341079 3.761837 2.409677 9.956193 22 C 7.090512 5.407248 5.049546 1.301825 8.877627 23 C 9.205994 7.274822 7.190469 2.308323 7.764500 24 C 9.308442 7.581806 7.258993 1.377860 6.864269 25 C 10.634384 8.994300 8.586157 2.460278 5.388476 26 C 11.812352 10.052337 9.743949 3.738332 4.829970 27 C 13.045483 11.354103 10.979882 4.877690 3.507533 28 C 13.218198 11.703000 11.189785 5.074506 2.594915 29 C 12.186044 10.817877 10.206215 4.230028 3.510446 30 C 10.860623 9.445385 8.867692 2.846727 4.832265 31 C 14.575774 13.108344 12.559170 6.475949 1.160039 32 H 2.151988 2.100177 3.132560 8.582930 16.187961 33 H 2.151735 3.227475 2.127828 7.330479 14.507057 34 H 5.865040 4.211573 4.466761 4.134185 11.224855 35 H 7.524557 6.979849 6.630242 5.372307 10.719930 36 H 6.022214 4.881525 4.031259 2.567142 9.723609 37 H 10.068177 8.054188 8.084466 3.351121 7.726476 38 H 11.856156 9.965429 9.787983 4.092683 5.630489 39 H 13.954513 12.189796 11.877798 5.839627 3.489956 40 H 12.501116 11.292162 10.584232 4.862432 3.495247 41 H 10.085321 8.822673 8.149856 2.480909 5.648355 42 H 3.929769 3.307544 2.066872 4.946112 12.136696 43 H 4.156444 2.799320 2.087420 5.114770 12.448535 11 12 13 14 15 11 C 0.000000 12 C 2.094531 0.000000 13 C 3.483680 2.536407 0.000000 14 C 4.064118 3.616015 1.517698 0.000000 15 C 4.663796 4.123237 2.686418 1.563257 0.000000 16 C 5.075061 5.062373 3.902030 2.593779 1.483184 17 C 5.833627 5.787081 5.006480 3.831865 2.455666 18 C 6.408841 5.929676 5.319177 4.370750 2.814955 19 C 5.848226 4.989402 4.511467 3.879284 2.423086 20 C 4.874094 3.899976 3.181329 2.681869 1.472500 21 C 5.486022 4.790181 2.595928 1.471464 1.580994 22 C 6.625002 6.176241 3.881186 2.622195 2.680448 23 C 8.527689 8.412262 6.087234 4.796996 4.886724 24 C 8.814106 8.379764 6.038296 4.837782 4.728487 25 C 10.212996 9.648883 7.318106 6.192555 5.963426 26 C 11.299783 10.866048 8.483896 7.334933 7.198124 27 C 12.590933 12.057706 9.691030 8.586231 8.369973 28 C 12.898208 12.165354 9.881281 8.854198 8.498385 29 C 11.967728 11.099809 8.908368 7.942875 7.490713 30 C 10.604283 9.798021 7.582577 6.574028 6.158755 31 C 14.293814 13.500703 11.240890 10.248878 9.855213 32 H 1.080067 3.138725 4.465768 4.881197 5.433023 33 H 3.152559 1.079371 2.873726 4.062867 4.431726 34 H 5.130340 5.465145 4.163335 2.761882 2.220743 35 H 7.477154 6.980526 6.344981 5.358806 3.799096 36 H 5.951777 4.880536 2.750907 2.179437 2.212824 37 H 9.302936 9.337494 7.031010 5.737672 5.861649 38 H 11.232153 10.979600 8.573117 7.388256 7.387219 39 H 13.442248 12.992806 10.596726 9.476726 9.315435 40 H 12.391711 11.379182 9.300101 8.423501 7.876408 41 H 9.929050 8.993754 6.887283 5.954859 5.437165 42 H 4.145260 2.661518 1.086402 2.175378 2.902041 43 H 3.909252 3.174603 1.092289 2.121057 3.554911 16 17 18 19 20 16 C 0.000000 17 C 1.345592 0.000000 18 C 2.413876 1.453139 0.000000 19 C 2.758374 2.371094 1.346737 0.000000 20 C 2.439375 2.732946 2.357165 1.333114 0.000000 21 C 2.638298 3.718282 4.027965 3.611724 2.646092 22 C 3.099238 4.113115 4.604826 4.549482 3.865476 23 C 4.741501 5.557402 6.263759 6.583108 6.130309 24 C 4.827013 5.518763 5.912007 6.112607 5.745536 25 C 6.072485 6.579089 6.776312 7.004712 6.798146 26 C 7.179069 7.684528 7.993813 8.320343 8.120894 27 C 8.374074 8.768980 8.942080 9.272494 9.173137 28 C 8.617389 8.897605 8.841446 9.092920 9.096542 29 C 7.730702 7.973044 7.766925 7.914445 7.945861 30 C 6.419915 6.765691 6.659423 6.781931 6.711095 31 C 9.976567 10.181813 10.040474 10.296751 10.372411 32 H 5.605302 6.293048 6.996485 6.586145 5.715749 33 H 5.541115 6.175430 6.072122 4.961890 3.924046 34 H 1.081980 2.111543 3.400725 3.839926 3.425130 35 H 3.306360 2.192850 1.087849 2.160268 3.330306 36 H 3.479301 4.371846 4.341092 3.671347 2.718545 37 H 5.566514 6.326716 7.121723 7.547206 7.137839 38 H 7.266638 7.861027 8.354106 8.733398 8.455557 39 H 9.252710 9.656564 9.902089 10.283791 10.177271 40 H 8.198539 8.341652 7.949509 8.021255 8.142913 41 H 5.838603 6.148387 5.886906 5.882709 5.828837 42 H 4.310543 5.256950 5.272641 4.262560 2.962614 43 H 4.686636 5.890432 6.297592 5.541978 4.216067 21 22 23 24 25 21 C 0.000000 22 C 1.477226 0.000000 23 C 3.891732 2.426378 0.000000 24 C 3.613901 2.218394 1.367176 0.000000 25 C 4.865990 3.589841 2.538810 1.475922 0.000000 26 C 6.095700 4.722436 3.026201 2.508084 1.400870 27 C 7.281180 5.974834 4.407445 3.779099 2.421760 28 C 7.451898 6.309490 5.207291 4.269365 2.793564 29 C 6.492995 5.522368 4.950325 3.765618 2.422207 30 C 5.133584 4.137831 3.768911 2.486937 1.400541 31 C 8.829702 7.727078 6.618007 5.704231 4.228442 32 H 6.313912 7.342749 9.076660 9.483843 10.912466 33 H 5.002365 6.454508 8.794115 8.599442 9.772466 34 H 2.972357 3.097042 4.329613 4.718915 6.056234 35 H 4.839433 5.216989 6.621780 6.178774 6.849111 36 H 1.084749 2.127298 4.481641 3.909278 4.945244 37 H 4.934110 3.485163 1.079856 2.211148 2.942688 38 H 6.290888 4.842139 2.734520 2.737836 2.162948 39 H 8.221808 6.865872 5.067697 4.652250 3.404044 40 H 6.953373 6.157695 5.889789 4.632916 3.404740 41 H 4.484981 3.745245 4.036791 2.680253 2.148113 42 H 2.750676 4.143806 6.481282 6.202927 7.349935 43 H 3.074458 4.105483 6.088234 6.131093 7.410604 26 27 28 29 30 26 C 0.000000 27 C 1.385219 0.000000 28 C 2.407725 1.400118 0.000000 29 C 2.789382 2.427107 1.399372 0.000000 30 C 2.414150 2.788741 2.407184 1.385677 0.000000 31 C 3.719094 2.453496 1.434879 2.453622 3.719281 32 H 11.941188 13.259279 13.635874 12.755554 11.381724 33 H 11.044081 12.166496 12.157985 11.022600 9.776707 34 H 7.018174 8.285782 8.702255 7.958697 6.629627 35 H 8.019801 8.846417 8.654179 7.590245 6.614759 36 H 6.251758 7.319618 7.316268 6.243109 4.955803 37 H 2.919395 4.249543 5.280387 5.303716 4.304991 38 H 1.083915 2.130435 3.384027 3.873148 3.402753 39 H 2.146000 1.083693 2.158167 3.408977 3.872421 40 H 3.873238 3.409171 2.157494 1.083861 2.146950 41 H 3.393430 3.871752 3.391314 2.143711 1.083045 42 H 8.594757 9.712663 9.752352 8.681736 7.416726 43 H 8.481894 9.702427 9.976113 9.090465 7.778546 31 32 33 34 35 31 C 0.000000 32 H 15.044899 0.000000 33 H 13.444958 4.168360 0.000000 34 H 10.092366 5.527033 6.088056 0.000000 35 H 9.764347 8.036126 7.066849 4.193928 0.000000 36 H 8.633325 6.877035 4.858807 3.982092 5.081540 37 H 6.619598 9.773855 9.773374 5.027358 7.420202 38 H 4.581880 11.803477 11.252578 6.945108 8.451641 39 H 2.676048 14.073187 13.138653 9.083634 9.793898 40 H 2.676392 13.221687 11.207063 8.548014 7.698162 41 H 4.594547 10.751216 8.905128 6.200347 5.874519 42 H 11.058401 5.194438 2.566183 4.783862 6.241719 43 H 11.336111 4.816565 3.524843 4.761427 7.304362 36 37 38 39 40 36 H 0.000000 37 H 5.554217 0.000000 38 H 6.593013 2.274475 0.000000 39 H 8.310381 4.701673 2.452669 0.000000 40 H 6.571178 6.321576 4.956976 4.304392 0.000000 41 H 4.174001 4.778099 4.296872 4.955434 2.474297 42 H 2.481548 7.488867 8.812915 10.669140 8.956576 43 H 3.212171 6.968779 8.493730 10.555655 9.542180 41 42 43 41 H 0.000000 42 H 6.620871 0.000000 43 H 7.177665 1.775124 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249716 0.0640937 0.0618503 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.8970768603 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.8629331590 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.024638 -0.020893 0.014097 Rot= 1.000000 0.000434 -0.000064 -0.000841 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= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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= 36687027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1809 1313. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2290. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2187 408. Error on total polarization charges = 0.00878 SCF Done: E(RwB97XD) = -1754.31177070 A.U. after 12 cycles NFock= 12 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 -0.000203189 -0.000153149 -0.000576483 2 9 0.000184905 0.000046392 0.000237801 3 9 0.000031731 0.000542349 0.000280836 4 8 0.001016852 -0.000093742 -0.000090010 5 1 -0.000300684 0.000194786 -0.000605889 6 7 0.000268297 0.000402884 0.000086324 7 7 -0.000407218 -0.000738907 0.001534482 8 7 -0.000187707 -0.000992641 0.000061027 9 7 -0.000417741 -0.000252544 0.000087234 10 7 0.000139092 -0.000057111 -0.000424055 11 6 0.000419414 0.001309997 0.000954740 12 6 0.000198988 -0.000948761 -0.001232678 13 6 -0.000759994 0.000366012 -0.000902460 14 6 -0.000058250 -0.000617425 0.000033735 15 6 -0.000248803 0.001218880 -0.000609657 16 6 0.000110499 -0.000526716 0.000046685 17 6 -0.000051085 0.000615378 -0.000015432 18 6 0.000066761 -0.001319279 -0.000434141 19 6 0.000284865 0.001430792 0.000092081 20 6 -0.000670561 -0.000798515 0.000417471 21 6 0.000082555 -0.000527172 0.000457656 22 6 -0.000166213 -0.000318448 0.000606711 23 6 0.000703204 0.000282589 -0.000198350 24 6 0.000047318 0.000575345 -0.000089742 25 6 0.000014275 0.000205402 0.000011896 26 6 0.000183420 0.000567700 -0.000221766 27 6 0.000191576 0.000574376 -0.000225364 28 6 -0.000002510 0.000087853 0.000022090 29 6 -0.000212435 -0.000695266 0.000164447 30 6 -0.000042897 -0.000573780 -0.000187947 31 6 -0.000288331 0.000063236 0.000843748 32 1 0.000023879 0.000015626 -0.000120124 33 1 -0.000024569 0.000156961 -0.000257759 34 1 -0.000146876 -0.000040511 0.000040485 35 1 -0.000072103 0.000128859 0.000003099 36 1 0.000039174 0.000198215 0.000115538 37 1 -0.000065081 -0.000093025 0.000042172 38 1 0.000037885 -0.000249441 -0.000106889 39 1 -0.000074836 0.000061420 0.000241137 40 1 -0.000046471 0.000091737 0.000164713 41 1 0.000110708 -0.000042999 -0.000269714 42 1 0.000020453 0.000271227 0.000123426 43 1 0.000271702 -0.000368586 -0.000101071 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534482 RMS 0.000462796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001803914 RMS 0.000390762 Search for a local minimum. Step number 3 out of a maximum of 246 All quantities printed in internal 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= -1.74D-05 DEPred=-9.60D-05 R= 1.81D-01 Trust test= 1.81D-01 RLast= 8.19D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00777 0.00833 0.01062 0.01089 0.01188 Eigenvalues --- 0.01431 0.01540 0.01581 0.01612 0.01624 Eigenvalues --- 0.01648 0.01760 0.01787 0.01854 0.01967 Eigenvalues --- 0.02042 0.02097 0.02102 0.02105 0.02152 Eigenvalues --- 0.02158 0.02187 0.02187 0.02210 0.02213 Eigenvalues --- 0.02217 0.02235 0.02320 0.02377 0.02411 Eigenvalues --- 0.02495 0.02505 0.02549 0.02570 0.02595 Eigenvalues --- 0.02710 0.02965 0.04514 0.04824 0.05369 Eigenvalues --- 0.06279 0.09176 0.09185 0.11569 0.12504 Eigenvalues --- 0.12858 0.15768 0.15852 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16137 0.17614 0.18111 0.20509 0.20762 Eigenvalues --- 0.22017 0.22283 0.22949 0.23096 0.23239 Eigenvalues --- 0.23482 0.23815 0.24022 0.24295 0.24555 Eigenvalues --- 0.24689 0.24960 0.24993 0.24998 0.25000 Eigenvalues --- 0.25000 0.28967 0.30486 0.30530 0.31207 Eigenvalues --- 0.31268 0.33232 0.33457 0.34481 0.34905 Eigenvalues --- 0.34983 0.35035 0.35139 0.35234 0.35307 Eigenvalues --- 0.35394 0.35425 0.35515 0.35661 0.35803 Eigenvalues --- 0.35898 0.35952 0.36166 0.36575 0.40199 Eigenvalues --- 0.41006 0.41941 0.42540 0.45489 0.45913 Eigenvalues --- 0.46260 0.46778 0.47954 0.48536 0.48977 Eigenvalues --- 0.49608 0.50028 0.51615 0.52500 0.54029 Eigenvalues --- 0.54794 0.55338 0.56914 0.58012 0.60789 Eigenvalues --- 0.64083 0.64573 1.28293 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.80388661D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.45314 0.99503 -0.44817 Iteration 1 RMS(Cart)= 0.01573511 RMS(Int)= 0.00006079 Iteration 2 RMS(Cart)= 0.00013016 RMS(Int)= 0.00000588 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00013 0.00006 -0.00022 -0.00016 3.29370 R2 3.23960 0.00017 -0.00030 0.00027 -0.00003 3.23957 R3 2.53709 -0.00024 0.00035 0.00002 0.00037 2.53746 R4 2.54949 0.00004 -0.00039 0.00001 -0.00037 2.54912 R5 1.84578 0.00047 -0.00147 0.00138 -0.00010 1.84569 R6 2.60378 -0.00022 0.00032 -0.00061 -0.00029 2.60348 R7 2.56123 -0.00022 0.00097 -0.00095 0.00002 2.56125 R8 2.50094 -0.00115 0.00153 -0.00169 -0.00017 2.50077 R9 2.56054 -0.00088 0.00134 -0.00211 -0.00077 2.55976 R10 2.49589 0.00024 -0.00048 0.00058 0.00010 2.49599 R11 2.53219 0.00058 -0.00095 0.00094 -0.00001 2.53218 R12 2.74720 -0.00097 -0.00039 0.00007 -0.00032 2.74688 R13 2.46009 -0.00021 0.00018 -0.00008 0.00010 2.46019 R14 2.60378 -0.00083 0.00118 -0.00162 -0.00044 2.60334 R15 2.19216 -0.00043 0.00018 -0.00019 -0.00001 2.19214 R16 2.04103 0.00007 0.00012 -0.00018 -0.00006 2.04097 R17 2.03972 0.00006 -0.00021 0.00017 -0.00004 2.03968 R18 2.86803 -0.00030 -0.00010 -0.00021 -0.00032 2.86772 R19 2.05300 0.00028 -0.00070 0.00087 0.00017 2.05318 R20 2.06413 0.00038 -0.00076 0.00089 0.00014 2.06426 R21 2.95413 0.00114 0.00114 0.00055 0.00169 2.95581 R22 2.78066 0.00052 -0.00055 0.00032 -0.00025 2.78042 R23 2.80281 -0.00003 -0.00007 -0.00041 -0.00049 2.80232 R24 2.78262 0.00018 0.00141 -0.00214 -0.00073 2.78189 R25 2.98765 -0.00011 -0.00061 0.00137 0.00077 2.98841 R26 2.54280 -0.00003 0.00002 -0.00005 -0.00003 2.54277 R27 2.04464 0.00007 0.00004 -0.00007 -0.00003 2.04462 R28 2.74603 -0.00052 -0.00011 -0.00059 -0.00070 2.74534 R29 2.54496 0.00025 -0.00019 0.00097 0.00078 2.54574 R30 2.05574 0.00013 -0.00018 0.00022 0.00004 2.05578 R31 2.51922 0.00031 -0.00020 0.00106 0.00086 2.52008 R32 2.79155 -0.00007 0.00007 -0.00013 -0.00005 2.79150 R33 2.04988 0.00021 -0.00037 0.00042 0.00005 2.04993 R34 2.58359 0.00015 -0.00024 0.00036 0.00012 2.58371 R35 2.04063 0.00012 -0.00012 0.00010 -0.00002 2.04062 R36 2.78909 0.00002 -0.00008 0.00018 0.00010 2.78919 R37 2.64726 -0.00031 0.00037 -0.00044 -0.00007 2.64719 R38 2.64664 -0.00061 0.00084 -0.00120 -0.00036 2.64628 R39 2.61768 0.00037 -0.00053 0.00078 0.00025 2.61793 R40 2.04830 0.00026 -0.00038 0.00042 0.00004 2.04835 R41 2.64584 -0.00047 0.00065 -0.00089 -0.00025 2.64559 R42 2.04788 0.00016 -0.00025 0.00027 0.00001 2.04790 R43 2.64443 -0.00029 0.00040 -0.00054 -0.00014 2.64429 R44 2.71153 0.00041 -0.00059 0.00082 0.00022 2.71175 R45 2.61855 0.00045 -0.00061 0.00092 0.00031 2.61885 R46 2.04820 0.00011 -0.00017 0.00014 -0.00003 2.04817 R47 2.04666 0.00021 -0.00036 0.00046 0.00010 2.04675 A1 1.55578 -0.00060 0.00171 -0.00226 -0.00053 1.55524 A2 1.86556 -0.00027 0.00063 -0.00132 -0.00068 1.86488 A3 1.79529 -0.00059 0.00405 -0.00541 -0.00136 1.79393 A4 1.79519 -0.00105 0.00274 -0.00413 -0.00138 1.79381 A5 1.90974 0.00049 0.00030 0.00046 0.00076 1.91051 A6 2.09753 -0.00180 -0.00125 -0.00020 -0.00145 2.09608 A7 2.27569 0.00131 0.00100 -0.00030 0.00069 2.27638 A8 1.95000 0.00005 0.00024 -0.00043 -0.00018 1.94983 A9 1.99863 0.00101 -0.00441 0.00603 0.00163 2.00025 A10 2.16025 -0.00061 0.00260 -0.00351 -0.00091 2.15934 A11 2.12431 -0.00040 0.00181 -0.00252 -0.00072 2.12359 A12 1.92591 0.00014 -0.00268 0.00303 0.00035 1.92625 A13 2.21397 -0.00035 0.00208 -0.00261 -0.00053 2.21344 A14 2.14331 0.00021 0.00061 -0.00043 0.00018 2.14349 A15 1.92803 -0.00106 -0.00402 0.00314 -0.00087 1.92716 A16 1.88568 0.00098 0.00462 -0.00218 0.00244 1.88812 A17 1.90803 -0.00047 -0.00224 -0.00005 -0.00228 1.90575 A18 1.95911 0.00040 0.00389 -0.00259 0.00130 1.96041 A19 1.87793 0.00020 -0.00203 0.00117 -0.00084 1.87709 A20 1.90465 -0.00009 -0.00043 0.00056 0.00012 1.90477 A21 1.97874 -0.00129 -0.00215 0.00112 -0.00104 1.97769 A22 2.00695 0.00051 -0.00440 0.00486 0.00046 2.00742 A23 2.00505 0.00053 0.00168 -0.00158 0.00011 2.00516 A24 2.11819 0.00061 0.00614 -0.00700 -0.00087 2.11733 A25 2.10398 0.00070 0.00021 0.00182 0.00202 2.10601 A26 2.03692 -0.00057 -0.00196 0.00107 -0.00089 2.03603 A27 2.16578 0.00061 0.00582 -0.00441 0.00140 2.16718 A28 1.94152 0.00010 -0.00110 0.00170 0.00060 1.94212 A29 2.07392 -0.00012 -0.00141 0.00186 0.00046 2.07437 A30 2.09588 -0.00012 -0.00067 -0.00102 -0.00168 2.09420 A31 2.10138 -0.00025 0.00136 -0.00169 -0.00034 2.10104 A32 2.07878 0.00025 -0.00121 0.00155 0.00034 2.07912 A33 2.10291 0.00000 -0.00015 0.00015 0.00000 2.10291 A34 2.11177 -0.00015 0.00068 -0.00134 -0.00066 2.11110 A35 2.07692 -0.00009 -0.00001 -0.00029 -0.00030 2.07662 A36 2.07947 0.00022 -0.00051 0.00129 0.00078 2.08025 A37 2.01919 0.00055 -0.00117 0.00270 0.00151 2.02070 A38 2.07001 -0.00023 0.00071 -0.00137 -0.00069 2.06932 A39 2.17709 -0.00034 0.00111 -0.00204 -0.00096 2.17613 A40 2.14998 -0.00080 0.00157 -0.00366 -0.00208 2.14790 A41 2.06753 0.00039 0.00330 -0.00356 -0.00027 2.06726 A42 2.12435 -0.00071 -0.00196 0.00108 -0.00089 2.12346 A43 2.08351 0.00035 -0.00065 0.00234 0.00168 2.08519 A44 2.19151 -0.00049 -0.00036 0.00074 0.00039 2.19190 A45 2.02759 0.00044 -0.00100 0.00110 0.00009 2.02768 A46 2.13634 -0.00022 -0.00209 0.00170 -0.00040 2.13595 A47 1.93456 0.00001 0.00220 -0.00305 -0.00084 1.93372 A48 1.94334 0.00001 0.00068 -0.00062 0.00006 1.94340 A49 1.99044 0.00045 -0.00135 0.00184 0.00051 1.99095 A50 2.19628 0.00004 0.00006 -0.00008 -0.00002 2.19626 A51 2.09635 -0.00049 0.00134 -0.00182 -0.00048 2.09587 A52 1.93052 0.00039 -0.00141 0.00188 0.00049 1.93101 A53 2.10304 -0.00021 0.00078 -0.00134 -0.00056 2.10248 A54 2.24961 -0.00019 0.00059 -0.00053 0.00006 2.24967 A55 1.99791 -0.00028 0.00091 -0.00118 -0.00026 1.99765 A56 2.07815 -0.00017 0.00056 -0.00066 -0.00011 2.07804 A57 2.20708 0.00045 -0.00144 0.00181 0.00037 2.20745 A58 2.11748 0.00038 -0.00120 0.00150 0.00030 2.11778 A59 2.08823 -0.00015 0.00049 -0.00060 -0.00011 2.08813 A60 2.07747 -0.00023 0.00070 -0.00090 -0.00019 2.07727 A61 2.10728 0.00015 -0.00040 0.00050 0.00011 2.10739 A62 2.10301 -0.00017 0.00051 -0.00059 -0.00007 2.10294 A63 2.07284 0.00002 -0.00011 0.00008 -0.00003 2.07280 A64 2.08801 0.00021 -0.00056 0.00065 0.00009 2.08810 A65 2.09861 0.00010 -0.00054 0.00064 0.00010 2.09871 A66 2.09655 -0.00031 0.00110 -0.00129 -0.00019 2.09636 A67 2.09823 -0.00047 0.00123 -0.00144 -0.00021 2.09802 A68 2.09194 0.00014 -0.00056 0.00062 0.00006 2.09200 A69 2.09302 0.00033 -0.00067 0.00082 0.00015 2.09317 A70 2.08759 0.00033 -0.00088 0.00099 0.00012 2.08771 A71 2.09632 -0.00033 0.00110 -0.00124 -0.00014 2.09618 A72 2.09927 -0.00000 -0.00023 0.00025 0.00002 2.09929 A73 2.10777 0.00002 -0.00009 0.00019 0.00009 2.10786 A74 2.08038 -0.00022 0.00092 -0.00107 -0.00015 2.08023 A75 2.09503 0.00020 -0.00083 0.00089 0.00006 2.09509 A76 3.13846 0.00027 0.00303 0.00071 0.00374 3.14220 A77 3.14190 -0.00002 -0.00034 0.00011 -0.00023 3.14167 D1 0.01235 -0.00021 -0.00924 0.00805 -0.00120 0.01115 D2 3.13788 -0.00014 -0.00487 0.00390 -0.00096 3.13691 D3 -0.01361 0.00022 0.00875 -0.00738 0.00136 -0.01225 D4 3.12276 0.00004 0.00458 -0.00444 0.00014 3.12290 D5 -0.84283 -0.00023 0.00073 -0.00416 -0.00342 -0.84625 D6 1.70171 -0.00027 0.00238 -0.00824 -0.00585 1.69586 D7 2.92403 -0.00040 0.00107 -0.00675 -0.00570 2.91833 D8 -0.00708 -0.00007 -0.00065 0.00012 -0.00053 -0.00761 D9 3.13378 0.00003 0.00185 -0.00175 0.00010 3.13389 D10 0.00699 -0.00002 -0.00283 0.00298 0.00016 0.00714 D11 -3.13686 0.00010 -0.00193 0.00212 0.00018 -3.13668 D12 0.00046 -0.00013 -0.00529 0.00477 -0.00053 -0.00007 D13 3.12149 -0.00005 -0.00298 0.00268 -0.00029 3.12120 D14 0.00420 0.00013 0.00369 -0.00303 0.00067 0.00487 D15 -3.13668 0.00002 0.00125 -0.00120 0.00005 -3.13663 D16 -0.00495 0.00009 0.00533 -0.00510 0.00023 -0.00472 D17 3.13878 -0.00002 0.00449 -0.00428 0.00021 3.13899 D18 -3.12321 0.00006 0.00273 -0.00274 -0.00000 -3.12321 D19 0.02053 -0.00006 0.00189 -0.00192 -0.00003 0.02050 D20 -0.84336 0.00050 0.00833 -0.00194 0.00639 -0.83697 D21 -2.99248 0.00003 0.00300 0.00072 0.00373 -2.98875 D22 1.21994 -0.00017 0.00213 0.00134 0.00346 1.22340 D23 2.27277 0.00057 0.01118 -0.00451 0.00668 2.27945 D24 0.12366 0.00010 0.00586 -0.00185 0.00401 0.12767 D25 -1.94712 -0.00010 0.00498 -0.00123 0.00375 -1.94337 D26 -0.00739 0.00014 0.00698 -0.00631 0.00067 -0.00672 D27 -3.13393 0.00007 0.00289 -0.00244 0.00045 -3.13348 D28 -0.00355 0.00004 0.00003 0.00040 0.00042 -0.00312 D29 -3.13520 0.00001 -0.00323 0.00365 0.00042 -3.13478 D30 1.18430 -0.00110 -0.01507 -0.00610 -0.02117 1.16313 D31 -1.31782 -0.00096 -0.01256 -0.00649 -0.01906 -1.33688 D32 -2.62167 -0.00105 -0.01490 -0.00470 -0.01959 -2.64127 D33 -2.99307 -0.00032 -0.00935 -0.00844 -0.01779 -3.01086 D34 0.78800 -0.00018 -0.00685 -0.00883 -0.01568 0.77231 D35 -0.51586 -0.00027 -0.00918 -0.00704 -0.01621 -0.53207 D36 -0.89732 -0.00005 -0.00887 -0.00854 -0.01741 -0.91473 D37 2.88375 0.00009 -0.00636 -0.00894 -0.01530 2.86845 D38 1.57990 0.00000 -0.00869 -0.00715 -0.01583 1.56406 D39 -0.03021 0.00011 0.00439 -0.00534 -0.00096 -0.03117 D40 -2.58047 -0.00017 -0.00040 -0.00285 -0.00326 -2.58373 D41 2.46239 -0.00064 0.00267 -0.00629 -0.00362 2.45878 D42 -0.08786 -0.00092 -0.00212 -0.00380 -0.00592 -0.09378 D43 0.08092 -0.00017 0.00380 -0.00461 -0.00080 0.08012 D44 2.66763 -0.00022 0.00255 -0.00221 0.00034 2.66798 D45 -2.38698 0.00042 0.00500 -0.00700 -0.00201 -2.38898 D46 0.19974 0.00037 0.00374 -0.00460 -0.00086 0.19888 D47 -2.92861 -0.00018 -0.00504 0.00581 0.00077 -2.92783 D48 0.22955 -0.00017 -0.00484 0.00530 0.00046 0.23001 D49 -0.30522 0.00027 0.00152 0.00162 0.00313 -0.30209 D50 2.85293 0.00028 0.00172 0.00111 0.00282 2.85576 D51 2.24077 0.00004 -0.00356 0.00515 0.00159 2.24237 D52 -0.88425 0.00005 -0.00336 0.00464 0.00128 -0.88297 D53 0.11209 -0.00030 -0.00163 -0.00300 -0.00464 0.10746 D54 3.12220 -0.00008 0.00369 -0.00402 -0.00033 3.12186 D55 -2.46583 -0.00036 -0.00579 -0.00057 -0.00637 -2.47220 D56 0.54428 -0.00014 -0.00047 -0.00160 -0.00207 0.54221 D57 1.27985 -0.00012 -0.00036 -0.00528 -0.00564 1.27420 D58 -1.99324 0.00009 0.00496 -0.00631 -0.00134 -1.99458 D59 -0.20586 -0.00029 -0.00232 -0.00012 -0.00243 -0.20829 D60 -2.55618 -0.00006 -0.00381 0.00281 -0.00100 -2.55718 D61 2.28684 -0.00047 -0.00802 0.00478 -0.00324 2.28360 D62 -0.06347 -0.00024 -0.00952 0.00771 -0.00181 -0.06528 D63 3.13257 0.00008 -0.00333 0.00400 0.00067 3.13324 D64 -0.19630 -0.00002 -0.00238 0.00190 -0.00049 -0.19678 D65 -0.02582 0.00006 -0.00354 0.00453 0.00099 -0.02483 D66 2.92850 -0.00003 -0.00259 0.00243 -0.00017 2.92833 D67 -2.81820 -0.00020 0.00261 -0.00655 -0.00395 -2.82215 D68 0.51048 -0.00005 -0.00058 -0.00248 -0.00306 0.50742 D69 0.50689 -0.00010 0.00160 -0.00437 -0.00277 0.50412 D70 -2.44761 0.00005 -0.00158 -0.00030 -0.00189 -2.44950 D71 -0.27153 0.00025 -0.00034 0.00415 0.00380 -0.26773 D72 2.67001 0.00012 0.00299 -0.00008 0.00291 2.67291 D73 2.74037 0.00024 0.00554 -0.00227 0.00326 2.74363 D74 -0.26530 -0.00007 -0.00039 -0.00086 -0.00124 -0.26655 D75 -0.09279 -0.00001 -0.00595 0.00897 0.00302 -0.08976 D76 3.03185 0.00008 -0.00135 0.00462 0.00327 3.03512 D77 1.23439 0.00014 -0.00640 0.01011 0.00371 1.23809 D78 -1.92417 0.00023 -0.00180 0.00576 0.00396 -1.92021 D79 -2.70193 -0.00008 -0.00431 0.00622 0.00192 -2.70001 D80 0.42270 0.00000 0.00029 0.00188 0.00217 0.42488 D81 0.01277 -0.00019 -0.00697 0.00565 -0.00131 0.01145 D82 -3.13963 -0.00016 -0.00342 0.00210 -0.00131 -3.14094 D83 -3.12304 0.00001 -0.00236 0.00240 0.00004 -3.12300 D84 0.00775 0.00003 0.00119 -0.00116 0.00004 0.00779 D85 -2.95998 0.00003 0.00137 -0.00076 0.00061 -2.95938 D86 0.18220 0.00003 0.00152 -0.00105 0.00047 0.18267 D87 0.19286 0.00000 -0.00233 0.00294 0.00061 0.19346 D88 -2.94814 0.00000 -0.00218 0.00265 0.00047 -2.94767 D89 -3.13287 0.00001 -0.00001 -0.00003 -0.00004 -3.13290 D90 0.02026 0.00002 -0.00043 0.00048 0.00004 0.02031 D91 0.00814 0.00001 -0.00017 0.00026 0.00010 0.00823 D92 -3.12192 0.00002 -0.00059 0.00076 0.00017 -3.12175 D93 3.13487 -0.00001 0.00019 -0.00019 0.00001 3.13488 D94 -0.00543 -0.00001 0.00019 -0.00009 0.00011 -0.00532 D95 -0.00614 -0.00001 0.00035 -0.00047 -0.00012 -0.00626 D96 3.13674 -0.00001 0.00035 -0.00037 -0.00002 3.13672 D97 -0.00460 -0.00000 -0.00007 0.00004 -0.00003 -0.00463 D98 -3.14035 0.00000 -0.00020 0.00024 0.00004 -3.14031 D99 3.12565 -0.00002 0.00035 -0.00046 -0.00011 3.12554 D100 -0.01010 -0.00001 0.00023 -0.00026 -0.00004 -0.01013 D101 -0.00101 -0.00000 0.00013 -0.00014 -0.00001 -0.00102 D102 -3.13952 0.00000 -0.00010 0.00019 0.00009 -3.13943 D103 3.13474 -0.00001 0.00025 -0.00033 -0.00008 3.13466 D104 -0.00377 -0.00000 0.00001 0.00000 0.00002 -0.00375 D105 0.00298 0.00000 0.00005 -0.00006 -0.00002 0.00296 D106 -3.14046 0.00001 -0.00021 0.00024 0.00003 -3.14042 D107 3.14148 -0.00000 0.00028 -0.00040 -0.00011 3.14137 D108 -0.00195 -0.00000 0.00003 -0.00009 -0.00006 -0.00202 D109 0.00065 0.00001 -0.00029 0.00037 0.00008 0.00074 D110 3.14095 0.00000 -0.00029 0.00027 -0.00002 3.14093 D111 -3.13910 0.00000 -0.00004 0.00007 0.00003 -3.13906 D112 0.00120 0.00000 -0.00004 -0.00003 -0.00007 0.00113 Item Value Threshold Converged? Maximum Force 0.001804 0.000002 NO RMS Force 0.000391 0.000001 NO Maximum Displacement 0.097325 0.000006 NO RMS Displacement 0.015713 0.000004 NO Predicted change in Energy=-8.093483D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.669113 5.276897 7.280187 2 9 0 -1.121878 8.018959 3.902841 3 9 0 3.877518 9.705255 3.926773 4 8 0 3.115205 5.647220 4.847799 5 1 0 3.307168 5.420643 3.917344 6 7 0 5.291694 7.425435 0.938395 7 7 0 4.409899 6.019582 2.461010 8 7 0 4.986351 7.080050 3.075800 9 7 0 2.048932 7.521392 8.464190 10 7 0 -0.472497 9.376618 15.409267 11 6 0 4.616673 6.275624 1.181846 12 6 0 5.501174 7.904995 2.153875 13 6 0 4.951113 7.190241 4.524778 14 6 0 3.545760 6.941637 5.040607 15 6 0 2.431907 8.033539 4.923786 16 6 0 1.068751 7.559537 4.582911 17 6 0 0.113565 8.436289 4.223056 18 6 0 0.350707 9.857675 4.407367 19 6 0 1.638003 10.249798 4.344798 20 6 0 2.662311 9.399769 4.426347 21 6 0 3.082428 7.568934 6.288262 22 6 0 2.302371 6.899280 7.349010 23 6 0 1.018837 5.492697 8.851625 24 6 0 1.321772 6.736441 9.331913 25 6 0 0.936739 7.287389 10.645954 26 6 0 0.390856 6.472454 11.646070 27 6 0 0.024266 7.004542 12.871506 28 6 0 0.206419 8.371043 13.115349 29 6 0 0.756851 9.195226 12.127530 30 6 0 1.117515 8.651680 10.904817 31 6 0 -0.169159 8.926761 14.383943 32 1 0 4.267766 5.609534 0.406560 33 1 0 6.010116 8.822107 2.408602 34 1 0 0.848844 6.501815 4.642182 35 1 0 -0.470113 10.481136 4.755238 36 1 0 3.717524 8.347625 6.696954 37 1 0 0.452762 4.703147 9.323048 38 1 0 0.257581 5.409968 11.477896 39 1 0 -0.396198 6.366451 13.639916 40 1 0 0.898122 10.252715 12.318521 41 1 0 1.543587 9.283436 10.135114 42 1 0 5.323540 8.173338 4.799164 43 1 0 5.601101 6.427123 4.958849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.168655 0.000000 3 F 5.977691 5.276185 0.000000 4 O 2.853916 4.946813 4.230491 0.000000 5 H 3.743341 5.134969 4.322417 0.976694 0.000000 6 N 7.612991 7.090425 4.015953 4.814831 4.102643 7 N 5.593564 6.056150 4.002010 2.740738 1.922408 8 N 5.650867 6.235063 2.974116 2.948587 2.506289 9 N 2.565908 5.577411 5.357345 4.210433 5.164312 10 N 9.352868 11.604429 12.283253 11.761149 12.727918 11 C 6.846556 6.585894 4.454587 4.011048 3.150992 12 C 6.918863 6.851036 3.003391 4.248249 3.754396 13 C 4.693046 6.160747 2.799199 2.419879 2.490583 14 C 3.362868 4.923614 2.998045 1.377704 1.905798 15 C 3.705881 3.697557 2.424554 2.483382 2.933638 16 C 3.584156 2.339320 3.594969 2.813378 3.166759 17 C 4.663425 1.342766 3.983140 4.144762 4.403031 18 C 5.565502 2.409134 3.562668 5.056120 5.354254 19 C 5.774705 3.576159 2.342371 4.859924 5.127336 20 C 5.111645 4.062116 1.348934 3.803203 4.063049 21 C 2.869635 4.854786 3.282174 2.401872 3.207321 22 C 1.742951 4.985504 4.697478 2.912801 3.869407 23 C 1.714306 5.954421 7.083211 4.522086 5.439557 24 C 2.541750 6.090246 6.675420 4.950766 5.915291 25 C 3.988338 7.088207 7.722802 6.407377 7.374135 26 C 4.703640 8.039754 9.066166 7.370182 8.327327 27 C 6.078908 9.098331 10.106911 8.704947 9.667636 28 C 6.764786 9.314431 9.984338 9.177834 10.145087 29 C 6.299385 8.518141 8.789261 8.434729 9.389288 30 C 4.983107 7.378542 7.577647 7.050178 8.003683 31 C 8.195371 10.563393 11.239843 10.605682 11.572701 32 H 7.355976 6.861310 5.414713 4.588509 3.644727 33 H 7.425979 7.330971 2.762747 4.940658 4.599151 34 H 3.021975 2.594629 4.466174 2.430843 2.781668 35 H 6.167313 2.685831 4.493356 6.019120 6.370126 36 H 3.737047 5.597759 3.089119 3.327815 4.057320 37 H 2.445809 6.546201 8.116023 5.292234 6.155004 38 H 4.430676 8.129650 9.411318 7.223607 8.152426 39 H 6.774865 9.902930 11.124631 9.494660 10.446907 40 H 7.123061 8.938330 8.921768 9.051946 9.986601 41 H 4.921252 6.895276 6.645951 6.606644 7.529412 42 H 5.282015 6.509274 2.280091 3.355649 3.524300 43 H 4.708733 6.989102 3.844746 2.607731 2.712906 6 7 8 9 10 6 N 0.000000 7 N 2.252186 0.000000 8 N 2.186556 1.354569 0.000000 9 N 8.195262 6.623275 6.152882 0.000000 10 N 15.698381 14.239553 13.681654 7.617976 0.000000 11 C 1.355355 1.320823 2.090652 7.821622 15.425153 12 C 1.323349 2.200000 1.339971 7.203138 14.613550 13 C 3.610188 2.433618 1.453589 4.904211 12.355885 14 C 4.484472 2.872498 2.440272 3.781208 11.383525 15 C 4.942824 3.746163 3.293839 3.597698 10.962881 16 C 5.579762 4.247023 4.224794 4.003316 11.085450 17 C 6.214809 5.234861 5.186485 4.750779 11.240952 18 C 6.508680 5.915767 5.565741 4.979960 11.043138 19 C 5.738473 5.396925 4.782165 4.958069 11.297749 20 C 4.793481 4.282789 3.550526 4.495410 11.421562 21 C 5.789864 4.337111 3.766144 2.409365 9.954796 22 C 7.092876 5.395192 5.049431 1.301876 8.877209 23 C 9.198478 7.253749 7.184776 2.307987 7.766054 24 C 9.310539 7.567016 7.258523 1.377626 6.864705 25 C 10.640555 8.981286 8.587758 2.460046 5.388875 26 C 11.814427 10.036091 9.743576 3.738161 4.831273 27 C 13.050750 11.339416 10.981067 4.877585 3.509095 28 C 13.229981 11.692457 11.194059 5.074449 2.595028 29 C 12.202201 10.810693 10.212563 4.229805 3.509131 30 C 10.874604 9.437458 8.873072 2.846356 4.831537 31 C 14.589643 13.098695 12.564383 6.475991 1.160032 32 H 2.151458 2.099786 3.131074 8.573437 16.178450 33 H 2.151355 3.227629 2.127912 7.352074 14.537849 34 H 5.857477 4.203709 4.461712 4.133702 11.222324 35 H 7.556720 6.998819 6.645367 5.372337 10.711130 36 H 6.040649 4.882867 4.040968 2.567097 9.722115 37 H 10.056268 8.029913 8.076584 3.350807 7.729133 38 H 11.852658 9.945734 9.784971 4.092613 5.632318 39 H 13.957156 12.173201 11.877777 5.839579 3.492496 40 H 12.522151 11.288159 10.592795 4.862135 3.492686 41 H 10.103471 8.818184 8.157294 2.480354 5.647121 42 H 3.932672 3.307623 2.068564 4.957874 12.149742 43 H 4.154084 2.797187 2.085690 5.109085 12.441839 11 12 13 14 15 11 C 0.000000 12 C 2.093331 0.000000 13 C 3.481892 2.536656 0.000000 14 C 4.059614 3.617309 1.517531 0.000000 15 C 4.676065 4.136342 2.686402 1.564150 0.000000 16 C 5.079708 5.066156 3.900320 2.593619 1.482926 17 C 5.847685 5.795698 5.004552 3.831754 2.455187 18 C 6.436889 5.951344 5.319091 4.371800 2.815236 19 C 5.888192 5.022185 4.513312 3.881703 2.424318 20 C 4.909848 3.931618 3.182816 2.683321 1.472113 21 C 5.486533 4.801710 2.597165 1.471333 1.581401 22 C 6.616559 6.183303 3.882883 2.622315 2.680492 23 C 8.507815 8.412513 6.088189 4.796731 4.886775 24 C 8.802972 8.387917 6.040413 4.837720 4.727203 25 C 10.204653 9.660793 7.320754 6.192452 5.961165 26 C 11.286995 10.875168 8.486693 7.335236 7.196665 27 C 12.580527 12.069587 9.694130 8.586492 8.367904 28 C 12.893782 12.182181 9.884549 8.854143 8.495199 29 C 11.967886 11.119671 8.911432 7.942364 7.486605 30 C 10.603109 9.815955 7.585326 6.573399 6.154873 31 C 14.290840 13.519292 11.244369 10.248867 9.851801 32 H 1.080036 3.137443 4.463778 4.875467 5.445319 33 H 3.151379 1.079352 2.874488 4.066530 4.444274 34 H 5.120705 5.459374 4.161288 2.761438 2.220713 35 H 7.505388 7.004274 6.346085 5.360664 3.800113 36 H 5.959704 4.900703 2.753112 2.179402 2.212597 37 H 9.278471 9.334631 7.031656 5.737315 5.861914 38 H 11.214263 10.984434 8.575807 7.388967 7.386961 39 H 13.429097 13.002894 10.599910 9.477235 9.313876 40 H 12.396387 11.402627 9.303113 8.422664 7.871426 41 H 9.932361 9.014586 6.889743 5.953715 5.432246 42 H 4.145597 2.664791 1.086495 2.176209 2.897691 43 H 3.906124 3.172061 1.092360 2.120339 3.553251 16 17 18 19 20 16 C 0.000000 17 C 1.345574 0.000000 18 C 2.414092 1.452771 0.000000 19 C 2.760118 2.372245 1.347147 0.000000 20 C 2.439345 2.732349 2.356598 1.333570 0.000000 21 C 2.638788 3.719076 4.029690 3.612540 2.644840 22 C 3.099849 4.113983 4.605905 4.548917 3.863154 23 C 4.743020 5.559488 6.265051 6.582163 6.127749 24 C 4.826440 5.518122 5.910687 6.108600 5.740639 25 C 6.070583 6.576565 6.772723 6.998015 6.791411 26 C 7.178405 7.683403 7.991255 8.314582 8.114991 27 C 8.372560 8.766616 8.938041 9.265019 9.166084 28 C 8.614212 8.893017 8.835148 9.083045 9.087817 29 C 7.726191 7.966838 7.759170 7.903130 7.936046 30 C 6.415734 6.760195 6.652764 6.771907 6.701985 31 C 9.973061 10.176646 10.033391 10.285947 10.363140 32 H 5.610536 6.309800 7.028265 6.630039 5.753439 33 H 5.544258 6.181457 6.090679 4.990244 3.951302 34 H 1.081965 2.111514 3.400746 3.841691 3.425403 35 H 3.306590 2.192098 1.087871 2.160123 3.330106 36 H 3.479405 4.372248 4.342570 3.670873 2.715904 37 H 5.568420 6.329402 7.123447 7.546729 7.135689 38 H 7.267700 7.862065 8.353631 8.729869 8.451366 39 H 9.251965 9.655120 9.898812 10.277041 10.170808 40 H 8.192801 8.333756 7.939905 8.007976 8.131807 41 H 5.833031 6.141258 5.878758 5.871160 5.818513 42 H 4.304271 5.248322 5.264937 4.254564 2.953856 43 H 4.686779 5.889923 6.295988 5.540402 4.213867 21 22 23 24 25 21 C 0.000000 22 C 1.477198 0.000000 23 C 3.891015 2.425651 0.000000 24 C 3.613415 2.218106 1.367239 0.000000 25 C 4.865464 3.589627 2.539149 1.475974 0.000000 26 C 6.095321 4.722371 3.027079 2.508310 1.400834 27 C 7.280796 5.974847 4.408434 3.779434 2.421918 28 C 7.451438 6.309498 5.208094 4.269699 2.793847 29 C 6.492317 5.522160 4.950647 3.765665 2.422244 30 C 5.132816 4.137457 3.768887 2.486743 1.400350 31 C 8.829302 7.727187 6.618963 5.704681 4.228843 32 H 6.311789 7.329654 9.049216 9.466294 10.897529 33 H 5.019319 6.469333 8.803998 8.617587 9.795331 34 H 2.972745 3.098005 4.332046 4.719352 6.055587 35 H 4.842688 5.219580 6.624341 6.178960 6.846882 36 H 1.084775 2.127332 4.480640 3.908779 4.944844 37 H 4.933337 3.484377 1.079848 2.211231 2.943233 38 H 6.290724 4.842202 2.735627 2.738116 2.162890 39 H 8.221534 6.865979 5.068876 4.652656 3.404211 40 H 6.952547 6.157393 5.889967 4.632871 3.404722 41 H 4.483951 3.744640 4.036386 2.679836 2.147889 42 H 2.757771 4.153601 6.491436 6.214872 7.363008 43 H 3.068352 4.100905 6.084735 6.126339 7.405370 26 27 28 29 30 26 C 0.000000 27 C 1.385352 0.000000 28 C 2.407787 1.399987 0.000000 29 C 2.789129 2.426783 1.399299 0.000000 30 C 2.413818 2.788570 2.407344 1.385838 0.000000 31 C 3.719299 2.453529 1.434996 2.453767 3.719613 32 H 11.920639 13.241156 13.624749 12.750091 11.375066 33 H 11.064708 12.190418 12.186911 11.054120 9.805726 34 H 7.018907 8.285797 8.700648 7.955712 6.626816 35 H 8.018377 8.843355 8.648794 7.583515 6.609447 36 H 6.251139 7.319093 7.316024 6.243010 4.955664 37 H 2.920738 4.251068 5.281637 5.304372 4.305207 38 H 1.083938 2.130552 3.384056 3.872915 3.402441 39 H 2.146185 1.083699 2.157940 3.408636 3.872256 40 H 3.872968 3.408818 2.157331 1.083845 2.147093 41 H 3.393140 3.871632 3.391501 2.143935 1.083095 42 H 8.608397 9.726823 9.766419 8.695047 7.429566 43 H 8.477478 9.697662 9.970452 9.084005 7.772113 31 32 33 34 35 31 C 0.000000 32 H 15.035210 0.000000 33 H 13.476023 4.167082 0.000000 34 H 10.090520 5.515948 6.083696 0.000000 35 H 9.758003 8.067899 7.088896 4.193737 0.000000 36 H 8.633164 6.882511 4.885803 3.982264 5.085119 37 H 6.621054 9.740614 9.780572 5.030169 7.423056 38 H 4.582035 11.776922 11.268827 6.947569 8.452244 39 H 2.675875 14.051590 13.161061 9.084474 9.791507 40 H 2.676418 13.221514 11.242136 8.543879 7.689441 41 H 4.594918 10.750045 8.936537 6.196159 5.867925 42 H 11.072732 5.194489 2.570423 4.779282 6.236528 43 H 11.330335 4.813477 3.522358 4.763381 7.303159 36 37 38 39 40 36 H 0.000000 37 H 5.553132 0.000000 38 H 6.592303 2.276194 0.000000 39 H 8.309783 4.703473 2.452879 0.000000 40 H 6.571181 6.322097 4.956727 4.303998 0.000000 41 H 4.174050 4.777908 4.296584 4.955321 2.474549 42 H 2.492242 7.498816 8.826416 10.683592 8.969329 43 H 3.202686 6.965897 8.490335 10.551408 9.535090 41 42 43 41 H 0.000000 42 H 6.632701 0.000000 43 H 7.170472 1.775333 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3243543 0.0641437 0.0618281 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.2875252920 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.2534189419 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.010043 0.011173 -0.006708 Rot= 1.000000 -0.000257 0.000120 0.000486 Ang= -0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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= 36792012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2871 1723. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1787. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1867 692. Error on total polarization charges = 0.00878 SCF Done: E(RwB97XD) = -1754.31184820 A.U. after 11 cycles NFock= 11 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 -0.000096244 -0.000034920 -0.000450447 2 9 0.000244100 0.000085808 0.000176793 3 9 0.000356658 0.000334805 -0.000109900 4 8 0.000354762 0.000454605 0.001064771 5 1 0.000092577 -0.000304819 -0.000971798 6 7 -0.000048219 -0.000085736 0.000423523 7 7 0.000029427 -0.000099189 0.000151683 8 7 -0.000247665 -0.000141701 0.000746078 9 7 -0.000312715 -0.000263629 -0.000062449 10 7 0.000101758 -0.000190867 -0.000369647 11 6 0.000275843 0.000794670 0.000038865 12 6 0.000125874 -0.000617029 -0.000891991 13 6 -0.000202330 -0.000104350 -0.000228764 14 6 -0.000336926 -0.000640287 -0.000048726 15 6 -0.000526853 0.001065571 -0.000547524 16 6 0.000251348 -0.000445116 0.000100343 17 6 -0.000282352 0.000590641 -0.000053026 18 6 0.000167922 -0.001310537 -0.000259677 19 6 0.000236262 0.001310867 -0.000022778 20 6 -0.000712255 -0.000785958 0.000453191 21 6 0.000288065 -0.000434573 0.000253997 22 6 -0.000081262 -0.000216145 0.000476376 23 6 0.000519172 0.000213157 -0.000149447 24 6 -0.000006290 0.000417417 -0.000021604 25 6 0.000014829 0.000073341 0.000022666 26 6 0.000131610 0.000512959 -0.000128416 27 6 0.000203876 0.000429156 -0.000327013 28 6 -0.000048620 -0.000008999 0.000123146 29 6 -0.000154980 -0.000648382 0.000054577 30 6 -0.000051455 -0.000356285 -0.000089347 31 6 -0.000188866 0.000320811 0.000659168 32 1 -0.000005304 -0.000020365 -0.000147680 33 1 -0.000043483 0.000225224 -0.000115841 34 1 -0.000132669 -0.000051425 0.000067176 35 1 -0.000100187 0.000134250 -0.000017880 36 1 0.000040353 0.000215449 0.000102115 37 1 -0.000087357 -0.000080504 0.000088610 38 1 0.000034230 -0.000241083 -0.000109692 39 1 -0.000072078 0.000037848 0.000218380 40 1 -0.000037951 0.000107830 0.000150022 41 1 0.000097325 -0.000039236 -0.000224729 42 1 -0.000074714 0.000127164 -0.000013107 43 1 0.000284786 -0.000330437 -0.000010001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310867 RMS 0.000370968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001014689 RMS 0.000200123 Search for a local minimum. Step number 4 out of a maximum of 246 All quantities printed in internal units (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= -7.75D-05 DEPred=-8.09D-05 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 5.88D-02 DXNew= 5.0454D-01 1.7635D-01 Trust test= 9.58D-01 RLast= 5.88D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00714 0.01014 0.01082 0.01089 0.01167 Eigenvalues --- 0.01442 0.01571 0.01593 0.01612 0.01643 Eigenvalues --- 0.01698 0.01766 0.01787 0.01858 0.01999 Eigenvalues --- 0.02069 0.02097 0.02103 0.02106 0.02152 Eigenvalues --- 0.02158 0.02187 0.02188 0.02213 0.02214 Eigenvalues --- 0.02217 0.02243 0.02312 0.02383 0.02459 Eigenvalues --- 0.02496 0.02523 0.02550 0.02587 0.02703 Eigenvalues --- 0.02764 0.02892 0.04569 0.04931 0.05457 Eigenvalues --- 0.06524 0.09169 0.09193 0.11433 0.12605 Eigenvalues --- 0.13138 0.15768 0.15963 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16107 Eigenvalues --- 0.16239 0.17575 0.18063 0.20459 0.20738 Eigenvalues --- 0.22014 0.22432 0.23035 0.23088 0.23342 Eigenvalues --- 0.23496 0.23803 0.24230 0.24514 0.24551 Eigenvalues --- 0.24677 0.24992 0.24998 0.25000 0.25000 Eigenvalues --- 0.25502 0.29433 0.30382 0.30522 0.30702 Eigenvalues --- 0.32188 0.33358 0.33461 0.34456 0.34906 Eigenvalues --- 0.35007 0.35073 0.35155 0.35302 0.35352 Eigenvalues --- 0.35387 0.35426 0.35519 0.35587 0.35728 Eigenvalues --- 0.35881 0.35932 0.36128 0.36344 0.40184 Eigenvalues --- 0.40234 0.41932 0.42544 0.45770 0.46006 Eigenvalues --- 0.46754 0.47877 0.47966 0.48326 0.49071 Eigenvalues --- 0.49644 0.50698 0.51768 0.53004 0.54272 Eigenvalues --- 0.55058 0.55815 0.57266 0.58056 0.60472 Eigenvalues --- 0.62362 0.64404 1.28465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-6.20513085D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39779 -0.06818 0.06102 -0.39063 Iteration 1 RMS(Cart)= 0.01217000 RMS(Int)= 0.00003604 Iteration 2 RMS(Cart)= 0.00005911 RMS(Int)= 0.00000835 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29370 -0.00014 -0.00022 -0.00041 -0.00063 3.29307 R2 3.23957 0.00016 -0.00107 0.00105 -0.00002 3.23955 R3 2.53746 -0.00029 0.00251 -0.00152 0.00099 2.53845 R4 2.54912 0.00044 -0.00216 0.00168 -0.00049 2.54863 R5 1.84569 0.00101 -0.00292 0.00351 0.00059 1.84628 R6 2.60348 -0.00029 -0.00050 -0.00055 -0.00105 2.60243 R7 2.56125 -0.00054 0.00155 -0.00195 -0.00041 2.56084 R8 2.50077 -0.00066 0.00292 -0.00274 0.00017 2.50094 R9 2.55976 -0.00012 -0.00038 -0.00053 -0.00090 2.55886 R10 2.49599 0.00025 -0.00043 0.00074 0.00030 2.49630 R11 2.53218 0.00046 -0.00218 0.00199 -0.00019 2.53199 R12 2.74688 -0.00020 0.00115 -0.00098 0.00017 2.74705 R13 2.46019 -0.00027 0.00102 -0.00086 0.00016 2.46035 R14 2.60334 -0.00058 0.00115 -0.00209 -0.00094 2.60240 R15 2.19214 -0.00043 0.00050 -0.00059 -0.00008 2.19206 R16 2.04097 0.00012 -0.00037 0.00044 0.00007 2.04104 R17 2.03968 0.00014 -0.00054 0.00066 0.00012 2.03980 R18 2.86772 0.00006 -0.00038 0.00028 -0.00010 2.86762 R19 2.05318 0.00008 -0.00082 0.00080 -0.00002 2.05316 R20 2.06426 0.00040 -0.00141 0.00196 0.00054 2.06480 R21 2.95581 0.00063 0.00376 0.00148 0.00523 2.96105 R22 2.78042 0.00017 -0.00209 0.00078 -0.00132 2.77910 R23 2.80232 -0.00011 -0.00225 0.00050 -0.00176 2.80057 R24 2.78189 0.00007 -0.00257 0.00072 -0.00185 2.78004 R25 2.98841 0.00024 0.00180 0.00084 0.00265 2.99106 R26 2.54277 0.00007 -0.00011 0.00017 0.00005 2.54281 R27 2.04462 0.00008 -0.00033 0.00034 0.00001 2.04463 R28 2.74534 -0.00049 -0.00164 -0.00079 -0.00244 2.74290 R29 2.54574 0.00024 0.00285 -0.00050 0.00235 2.54809 R30 2.05578 0.00015 -0.00041 0.00064 0.00023 2.05601 R31 2.52008 0.00027 0.00314 -0.00056 0.00259 2.52267 R32 2.79150 -0.00010 0.00007 -0.00035 -0.00028 2.79122 R33 2.04993 0.00022 -0.00082 0.00105 0.00023 2.05016 R34 2.58371 0.00007 -0.00001 0.00025 0.00024 2.58395 R35 2.04062 0.00014 -0.00058 0.00066 0.00008 2.04070 R36 2.78919 -0.00002 0.00029 -0.00014 0.00015 2.78934 R37 2.64719 -0.00029 0.00084 -0.00109 -0.00025 2.64695 R38 2.64628 -0.00044 0.00073 -0.00156 -0.00083 2.64544 R39 2.61793 0.00023 -0.00026 0.00077 0.00051 2.61845 R40 2.04835 0.00025 -0.00101 0.00122 0.00021 2.04855 R41 2.64559 -0.00033 0.00070 -0.00124 -0.00054 2.64505 R42 2.04790 0.00016 -0.00073 0.00081 0.00009 2.04798 R43 2.64429 -0.00024 0.00050 -0.00085 -0.00035 2.64394 R44 2.71175 0.00033 -0.00077 0.00134 0.00057 2.71232 R45 2.61885 0.00030 -0.00031 0.00098 0.00067 2.61953 R46 2.04817 0.00013 -0.00068 0.00067 -0.00001 2.04816 R47 2.04675 0.00018 -0.00060 0.00085 0.00025 2.04701 A1 1.55524 -0.00041 0.00170 -0.00270 -0.00100 1.55424 A2 1.86488 0.00019 -0.00051 0.00107 0.00055 1.86543 A3 1.79393 -0.00004 0.00097 -0.00250 -0.00153 1.79239 A4 1.79381 -0.00016 0.00120 -0.00193 -0.00073 1.79307 A5 1.91051 -0.00029 0.00137 -0.00134 0.00003 1.91053 A6 2.09608 0.00017 0.00063 0.00028 0.00090 2.09697 A7 2.27638 0.00012 -0.00200 0.00108 -0.00092 2.27546 A8 1.94983 0.00008 -0.00050 0.00016 -0.00034 1.94949 A9 2.00025 0.00025 -0.00197 0.00331 0.00133 2.00159 A10 2.15934 -0.00021 0.00168 -0.00262 -0.00094 2.15841 A11 2.12359 -0.00004 0.00029 -0.00069 -0.00040 2.12319 A12 1.92625 0.00025 -0.00156 0.00246 0.00090 1.92715 A13 2.21344 -0.00027 0.00193 -0.00291 -0.00098 2.21246 A14 2.14349 0.00003 -0.00036 0.00046 0.00008 2.14357 A15 1.92716 0.00021 -0.00182 0.00238 0.00056 1.92772 A16 1.88812 -0.00008 0.00141 -0.00184 -0.00043 1.88769 A17 1.90575 -0.00015 0.00107 -0.00154 -0.00047 1.90528 A18 1.96041 -0.00010 0.00122 -0.00177 -0.00055 1.95986 A19 1.87709 0.00003 -0.00044 0.00120 0.00076 1.87786 A20 1.90477 0.00008 -0.00145 0.00156 0.00011 1.90488 A21 1.97769 -0.00027 0.00213 -0.00200 0.00011 1.97780 A22 2.00742 0.00024 -0.00391 0.00510 0.00119 2.00860 A23 2.00516 0.00015 0.00141 -0.00187 -0.00046 2.00469 A24 2.11733 0.00006 -0.00079 -0.00043 -0.00122 2.11610 A25 2.10601 0.00004 -0.00020 0.00047 0.00026 2.10626 A26 2.03603 -0.00025 -0.00047 -0.00122 -0.00169 2.03434 A27 2.16718 0.00023 0.00188 0.00017 0.00205 2.16922 A28 1.94212 0.00010 0.00015 0.00159 0.00173 1.94384 A29 2.07437 -0.00008 -0.00122 0.00068 -0.00054 2.07383 A30 2.09420 -0.00002 0.00053 -0.00219 -0.00165 2.09256 A31 2.10104 -0.00023 -0.00014 -0.00106 -0.00122 2.09982 A32 2.07912 0.00022 -0.00055 0.00157 0.00103 2.08016 A33 2.10291 0.00002 0.00070 -0.00053 0.00018 2.10309 A34 2.11110 -0.00008 -0.00086 -0.00060 -0.00146 2.10965 A35 2.07662 -0.00007 -0.00018 -0.00059 -0.00078 2.07584 A36 2.08025 0.00015 0.00139 0.00050 0.00189 2.08214 A37 2.02070 0.00053 0.00213 0.00263 0.00473 2.02543 A38 2.06932 -0.00022 -0.00030 -0.00145 -0.00178 2.06754 A39 2.17613 -0.00030 -0.00031 -0.00219 -0.00253 2.17359 A40 2.14790 -0.00079 -0.00542 -0.00143 -0.00684 2.14106 A41 2.06726 0.00010 -0.00009 -0.00061 -0.00072 2.06654 A42 2.12346 -0.00045 -0.00297 -0.00044 -0.00343 2.12003 A43 2.08519 0.00036 0.00389 0.00105 0.00491 2.09010 A44 2.19190 -0.00021 0.00002 0.00048 0.00051 2.19241 A45 2.02768 0.00019 -0.00192 0.00231 0.00038 2.02807 A46 2.13595 -0.00005 -0.00287 0.00106 -0.00182 2.13413 A47 1.93372 -0.00007 0.00016 -0.00224 -0.00207 1.93165 A48 1.94340 0.00002 0.00215 -0.00151 0.00063 1.94403 A49 1.99095 0.00031 -0.00106 0.00211 0.00104 1.99199 A50 2.19626 -0.00001 -0.00030 0.00013 -0.00017 2.19609 A51 2.09587 -0.00031 0.00135 -0.00219 -0.00084 2.09504 A52 1.93101 0.00024 -0.00130 0.00221 0.00091 1.93192 A53 2.10248 -0.00008 -0.00057 -0.00050 -0.00108 2.10141 A54 2.24967 -0.00016 0.00188 -0.00176 0.00012 2.24979 A55 1.99765 -0.00021 0.00116 -0.00168 -0.00052 1.99713 A56 2.07804 -0.00011 0.00075 -0.00087 -0.00012 2.07792 A57 2.20745 0.00032 -0.00190 0.00256 0.00066 2.20810 A58 2.11778 0.00027 -0.00159 0.00213 0.00054 2.11832 A59 2.08813 -0.00010 0.00065 -0.00080 -0.00015 2.08798 A60 2.07727 -0.00017 0.00094 -0.00133 -0.00038 2.07689 A61 2.10739 0.00011 -0.00060 0.00080 0.00020 2.10758 A62 2.10294 -0.00015 0.00117 -0.00141 -0.00024 2.10270 A63 2.07280 0.00004 -0.00056 0.00060 0.00004 2.07285 A64 2.08810 0.00019 -0.00115 0.00141 0.00026 2.08836 A65 2.09871 0.00008 -0.00106 0.00129 0.00023 2.09893 A66 2.09636 -0.00027 0.00222 -0.00271 -0.00049 2.09588 A67 2.09802 -0.00040 0.00248 -0.00304 -0.00055 2.09746 A68 2.09200 0.00018 -0.00095 0.00128 0.00033 2.09233 A69 2.09317 0.00022 -0.00153 0.00175 0.00022 2.09339 A70 2.08771 0.00028 -0.00198 0.00229 0.00032 2.08803 A71 2.09618 -0.00028 0.00245 -0.00282 -0.00037 2.09582 A72 2.09929 0.00000 -0.00047 0.00053 0.00005 2.09934 A73 2.10786 -0.00001 0.00031 -0.00015 0.00016 2.10802 A74 2.08023 -0.00018 0.00173 -0.00205 -0.00033 2.07991 A75 2.09509 0.00018 -0.00204 0.00221 0.00016 2.09526 A76 3.14220 -0.00006 0.00084 -0.00378 -0.00293 3.13927 A77 3.14167 -0.00000 -0.00005 -0.00002 -0.00006 3.14160 D1 0.01115 -0.00016 -0.00055 -0.00635 -0.00690 0.00426 D2 3.13691 -0.00009 -0.00124 -0.00281 -0.00405 3.13286 D3 -0.01225 0.00016 0.00045 0.00655 0.00700 -0.00525 D4 3.12290 0.00003 0.00163 0.00037 0.00199 3.12490 D5 -0.84625 -0.00010 -0.00110 -0.00504 -0.00613 -0.85238 D6 1.69586 -0.00003 -0.00512 -0.00137 -0.00648 1.68938 D7 2.91833 -0.00000 -0.00557 -0.00050 -0.00609 2.91224 D8 -0.00761 -0.00003 0.00030 -0.00151 -0.00121 -0.00882 D9 3.13389 0.00001 0.00021 0.00018 0.00039 3.13427 D10 0.00714 -0.00001 -0.00071 0.00042 -0.00028 0.00686 D11 -3.13668 0.00011 -0.00512 0.00686 0.00173 -3.13494 D12 -0.00007 -0.00007 -0.00065 -0.00153 -0.00218 -0.00225 D13 3.12120 -0.00005 -0.00095 -0.00100 -0.00195 3.11925 D14 0.00487 0.00006 0.00021 0.00191 0.00213 0.00700 D15 -3.13663 0.00002 0.00031 0.00026 0.00056 -3.13607 D16 -0.00472 0.00005 0.00090 0.00071 0.00160 -0.00311 D17 3.13899 -0.00006 0.00511 -0.00542 -0.00032 3.13868 D18 -3.12321 0.00003 0.00120 0.00012 0.00132 -3.12190 D19 0.02050 -0.00008 0.00541 -0.00601 -0.00060 0.01990 D20 -0.83697 -0.00001 0.00972 -0.00193 0.00779 -0.82918 D21 -2.98875 0.00003 0.00843 -0.00003 0.00840 -2.98035 D22 1.22340 0.00006 0.00875 0.00002 0.00877 1.23217 D23 2.27945 0.00000 0.00939 -0.00130 0.00809 2.28754 D24 0.12767 0.00005 0.00811 0.00059 0.00870 0.13637 D25 -1.94337 0.00008 0.00843 0.00064 0.00907 -1.93430 D26 -0.00672 0.00011 0.00050 0.00423 0.00473 -0.00199 D27 -3.13348 0.00005 0.00116 0.00090 0.00206 -3.13142 D28 -0.00312 0.00002 -0.00014 0.00103 0.00089 -0.00223 D29 -3.13478 -0.00001 -0.00045 0.00002 -0.00043 -3.13521 D30 1.16313 0.00009 -0.00243 0.00721 0.00477 1.16790 D31 -1.33688 -0.00004 0.00296 0.00122 0.00418 -1.33270 D32 -2.64127 0.00001 0.00306 0.00138 0.00444 -2.63682 D33 -3.01086 0.00007 -0.00108 0.00533 0.00425 -3.00661 D34 0.77231 -0.00006 0.00432 -0.00066 0.00366 0.77597 D35 -0.53207 -0.00001 0.00441 -0.00050 0.00392 -0.52815 D36 -0.91473 0.00013 -0.00243 0.00699 0.00456 -0.91017 D37 2.86845 0.00000 0.00297 0.00100 0.00397 2.87242 D38 1.56406 0.00006 0.00306 0.00116 0.00423 1.56829 D39 -0.03117 0.00004 0.00513 -0.00577 -0.00066 -0.03183 D40 -2.58373 -0.00014 0.00214 -0.00732 -0.00519 -2.58891 D41 2.45878 -0.00001 0.00168 -0.00213 -0.00045 2.45833 D42 -0.09378 -0.00018 -0.00131 -0.00367 -0.00497 -0.09875 D43 0.08012 -0.00010 0.00224 -0.00533 -0.00310 0.07702 D44 2.66798 -0.00010 0.00336 -0.00302 0.00035 2.66832 D45 -2.38898 0.00012 -0.00358 0.00061 -0.00297 -2.39195 D46 0.19888 0.00012 -0.00245 0.00292 0.00047 0.19935 D47 -2.92783 -0.00008 -0.00046 0.00373 0.00329 -2.92454 D48 0.23001 -0.00006 -0.00131 0.00483 0.00352 0.23354 D49 -0.30209 0.00014 0.00277 0.00476 0.00754 -0.29455 D50 2.85576 0.00016 0.00192 0.00585 0.00777 2.86353 D51 2.24237 0.00014 0.00217 0.00412 0.00629 2.24866 D52 -0.88297 0.00016 0.00132 0.00521 0.00652 -0.87645 D53 0.10746 -0.00003 -0.00489 -0.00365 -0.00854 0.09891 D54 3.12186 0.00001 0.00163 -0.00366 -0.00202 3.11985 D55 -2.47220 -0.00010 -0.00752 -0.00433 -0.01186 -2.48406 D56 0.54221 -0.00005 -0.00101 -0.00434 -0.00534 0.53687 D57 1.27420 -0.00008 -0.00623 -0.00481 -0.01105 1.26315 D58 -1.99458 -0.00003 0.00029 -0.00482 -0.00452 -1.99910 D59 -0.20829 -0.00014 -0.00217 -0.00236 -0.00452 -0.21282 D60 -2.55718 -0.00002 -0.00261 0.00174 -0.00087 -2.55805 D61 2.28360 -0.00010 -0.00303 -0.00165 -0.00468 2.27892 D62 -0.06528 0.00002 -0.00348 0.00246 -0.00103 -0.06631 D63 3.13324 0.00007 -0.00241 0.00371 0.00128 3.13451 D64 -0.19678 0.00004 -0.00031 -0.00061 -0.00093 -0.19772 D65 -0.02483 0.00005 -0.00156 0.00262 0.00105 -0.02378 D66 2.92833 0.00002 0.00054 -0.00170 -0.00116 2.92717 D67 -2.82215 -0.00006 -0.00081 -0.00757 -0.00840 -2.83054 D68 0.50742 -0.00005 -0.00859 -0.00181 -0.01041 0.49701 D69 0.50412 -0.00003 -0.00278 -0.00334 -0.00615 0.49797 D70 -2.44950 -0.00002 -0.01056 0.00243 -0.00816 -2.45766 D71 -0.26773 0.00010 0.00427 0.00378 0.00803 -0.25970 D72 2.67291 0.00010 0.01262 -0.00224 0.01035 2.68326 D73 2.74363 0.00007 0.00478 0.00030 0.00506 2.74869 D74 -0.26655 -0.00002 -0.00223 0.00032 -0.00190 -0.26845 D75 -0.08976 -0.00000 0.00433 0.00299 0.00732 -0.08244 D76 3.03512 0.00007 0.00358 0.00676 0.01034 3.04546 D77 1.23809 0.00009 0.00465 0.00418 0.00883 1.24692 D78 -1.92021 0.00016 0.00390 0.00795 0.01185 -1.90836 D79 -2.70001 -0.00006 0.00431 -0.00022 0.00409 -2.69592 D80 0.42488 0.00001 0.00356 0.00355 0.00710 0.43198 D81 0.01145 -0.00013 -0.00029 -0.00577 -0.00605 0.00540 D82 -3.14094 -0.00011 0.00008 -0.00470 -0.00462 3.13762 D83 -3.12300 0.00001 -0.00157 0.00107 -0.00050 -3.12350 D84 0.00779 0.00003 -0.00121 0.00214 0.00093 0.00872 D85 -2.95938 0.00003 0.00054 0.00177 0.00232 -2.95706 D86 0.18267 0.00002 0.00041 0.00160 0.00201 0.18468 D87 0.19346 -0.00000 0.00017 0.00066 0.00083 0.19429 D88 -2.94767 -0.00000 0.00003 0.00049 0.00052 -2.94715 D89 -3.13290 0.00000 -0.00048 0.00039 -0.00009 -3.13299 D90 0.02031 0.00002 -0.00123 0.00135 0.00012 0.02042 D91 0.00823 0.00001 -0.00034 0.00057 0.00022 0.00846 D92 -3.12175 0.00002 -0.00110 0.00153 0.00043 -3.12132 D93 3.13488 -0.00000 0.00060 -0.00050 0.00010 3.13498 D94 -0.00532 -0.00001 0.00102 -0.00084 0.00018 -0.00514 D95 -0.00626 -0.00001 0.00047 -0.00067 -0.00021 -0.00647 D96 3.13672 -0.00001 0.00089 -0.00101 -0.00012 3.13659 D97 -0.00463 -0.00000 -0.00006 -0.00007 -0.00012 -0.00476 D98 -3.14031 0.00000 -0.00018 0.00026 0.00008 -3.14023 D99 3.12554 -0.00001 0.00070 -0.00103 -0.00033 3.12522 D100 -0.01013 -0.00001 0.00058 -0.00070 -0.00012 -0.01026 D101 -0.00102 -0.00000 0.00035 -0.00034 0.00000 -0.00102 D102 -3.13943 0.00000 0.00014 0.00006 0.00021 -3.13923 D103 3.13466 -0.00001 0.00046 -0.00065 -0.00020 3.13446 D104 -0.00375 -0.00000 0.00026 -0.00025 0.00001 -0.00374 D105 0.00296 0.00000 -0.00023 0.00024 0.00001 0.00297 D106 -3.14042 0.00001 -0.00036 0.00045 0.00009 -3.14033 D107 3.14137 -0.00000 -0.00002 -0.00017 -0.00019 3.14118 D108 -0.00202 0.00000 -0.00016 0.00005 -0.00011 -0.00213 D109 0.00074 0.00000 -0.00018 0.00028 0.00009 0.00083 D110 3.14093 0.00001 -0.00061 0.00062 0.00001 3.14093 D111 -3.13906 0.00000 -0.00005 0.00006 0.00001 -3.13905 D112 0.00113 0.00000 -0.00048 0.00040 -0.00007 0.00106 Item Value Threshold Converged? Maximum Force 0.001015 0.000002 NO RMS Force 0.000200 0.000001 NO Maximum Displacement 0.053091 0.000006 NO RMS Displacement 0.012172 0.000004 NO Predicted change in Energy=-3.050958D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.678670 5.267681 7.284107 2 9 0 -1.118701 8.021137 3.913867 3 9 0 3.884250 9.708298 3.950540 4 8 0 3.116048 5.640773 4.848204 5 1 0 3.299457 5.416400 3.915164 6 7 0 5.285990 7.437475 0.935025 7 7 0 4.393976 6.029541 2.451107 8 7 0 4.982737 7.079417 3.071335 9 7 0 2.051166 7.516674 8.463220 10 7 0 -0.488386 9.387226 15.398394 11 6 0 4.598793 6.294039 1.173183 12 6 0 5.504280 7.904864 2.153793 13 6 0 4.952671 7.181436 4.521117 14 6 0 3.548696 6.933896 5.041039 15 6 0 2.435265 8.030653 4.928649 16 6 0 1.071804 7.558507 4.590469 17 6 0 0.118587 8.437398 4.230521 18 6 0 0.356653 9.857602 4.412574 19 6 0 1.644268 10.254021 4.357234 20 6 0 2.665835 9.398565 4.438866 21 6 0 3.090040 7.559478 6.290461 22 6 0 2.309415 6.890759 7.351177 23 6 0 1.032240 5.484359 8.856997 24 6 0 1.326808 6.731993 9.332741 25 6 0 0.937327 7.286511 10.644057 26 6 0 0.396485 6.473263 11.648093 27 6 0 0.025804 7.009113 12.870962 28 6 0 0.198754 8.377642 13.108397 29 6 0 0.744203 9.200066 12.116621 30 6 0 1.109045 8.652732 10.896437 31 6 0 -0.180830 8.937334 14.374391 32 1 0 4.240215 5.637629 0.394015 33 1 0 6.023246 8.815053 2.413339 34 1 0 0.849214 6.501449 4.651649 35 1 0 -0.466910 10.481980 4.752604 36 1 0 3.726840 8.337243 6.698590 37 1 0 0.470017 4.693264 9.330531 38 1 0 0.270509 5.408956 11.485177 39 1 0 -0.390701 6.372238 13.642594 40 1 0 0.878533 10.259357 12.302535 41 1 0 1.531403 9.283394 10.123608 42 1 0 5.328228 8.162243 4.799366 43 1 0 5.603056 6.414338 4.948247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.173521 0.000000 3 F 5.974641 5.279903 0.000000 4 O 2.852872 4.946940 4.235646 0.000000 5 H 3.741502 5.128818 4.331700 0.977008 0.000000 6 N 7.617847 7.087611 4.026766 4.821800 4.112455 7 N 5.595641 6.041169 4.005169 2.744141 1.928050 8 N 5.652140 6.230910 2.981726 2.951523 2.512192 9 N 2.566521 5.567688 5.341133 4.209670 5.162770 10 N 9.354594 11.582653 12.258727 11.761563 12.727127 11 C 6.850103 6.571450 4.458862 4.016350 3.158637 12 C 6.921716 6.853851 3.017478 4.253188 3.762463 13 C 4.692084 6.159173 2.802163 2.419466 2.493120 14 C 3.362235 4.923130 2.999849 1.377149 1.905914 15 C 3.708723 3.696019 2.422963 2.486255 2.933990 16 C 3.587736 2.338831 3.597355 2.814794 3.163399 17 C 4.669620 1.343290 3.984192 4.145771 4.398160 18 C 5.573221 2.407900 3.560857 5.058229 5.350867 19 C 5.781985 3.579993 2.341096 4.867160 5.132022 20 C 5.112151 4.061484 1.348677 3.806737 4.066125 21 C 2.869081 4.855391 3.274665 2.400460 3.206036 22 C 1.742618 4.984459 4.688600 2.911700 3.867829 23 C 1.714294 5.957879 7.074528 4.520746 5.437517 24 C 2.542620 6.083306 6.660856 4.950073 5.913735 25 C 3.989302 7.075478 7.704063 6.406809 7.372582 26 C 4.705508 8.031809 9.048883 7.370723 8.327208 27 C 6.080913 9.086454 10.086979 8.705551 9.667464 28 C 6.766414 9.295276 9.960917 9.177791 10.143906 29 C 6.300006 8.493848 8.763737 8.433511 9.386658 30 C 4.983169 7.356497 7.553904 7.048482 8.000620 31 C 8.197330 10.542371 11.214987 10.605893 11.571724 32 H 7.360145 6.840208 5.417188 4.593861 3.651364 33 H 7.428565 7.340934 2.781399 4.945344 4.607098 34 H 3.023245 2.593543 4.470669 2.432680 2.779105 35 H 6.180690 2.680310 4.491601 6.023621 6.367646 36 H 3.736313 5.597667 3.075118 3.326852 4.057269 37 H 2.445128 6.552787 8.108752 5.290606 6.152630 38 H 4.433043 8.128846 9.397565 7.224974 8.153507 39 H 6.777367 9.894291 11.105874 9.495980 10.447669 40 H 7.123319 8.908891 8.893471 9.050130 9.983141 41 H 4.920407 6.868569 6.619910 6.603763 7.524921 42 H 5.279365 6.508988 2.279445 3.354689 3.526667 43 H 4.708701 6.988116 3.847063 2.606457 2.714720 6 7 8 9 10 6 N 0.000000 7 N 2.253103 0.000000 8 N 2.187233 1.354091 0.000000 9 N 8.194149 6.621618 6.152863 0.000000 10 N 15.695030 14.238811 13.682673 7.618722 0.000000 11 C 1.355140 1.320984 2.089788 7.818560 15.420889 12 C 1.323442 2.199548 1.339871 7.203024 14.612628 13 C 3.610639 2.433915 1.453678 4.906251 12.360654 14 C 4.486773 2.870558 2.440775 3.780681 11.383833 15 C 4.942421 3.738878 3.293035 3.592338 10.954614 16 C 5.579989 4.236913 4.222877 3.994884 11.072020 17 C 6.209846 5.219486 5.181484 4.743241 11.224614 18 C 6.499901 5.899269 5.560385 4.975846 11.028308 19 C 5.736425 5.388918 4.782992 4.951541 11.278598 20 C 4.794578 4.276444 3.551988 4.484948 11.404407 21 C 5.789453 4.333773 3.765040 2.408729 9.954910 22 C 7.094075 5.394235 5.049682 1.301961 8.877935 23 C 9.201450 7.254923 7.185020 2.307287 7.767532 24 C 9.310986 7.566891 7.258907 1.377130 6.865663 25 C 10.639500 8.980692 8.588035 2.459606 5.389748 26 C 11.815532 10.037996 9.744840 3.737659 4.831039 27 C 13.050657 11.340805 10.982205 4.877284 3.508237 28 C 13.227050 11.691505 11.194395 5.074481 2.595286 29 C 12.196829 10.807184 10.211735 4.229575 3.510603 30 C 10.869841 9.433743 8.872036 2.845833 4.833102 31 C 14.586030 13.097664 12.564766 6.476266 1.159989 32 H 2.150764 2.099730 3.130198 8.569412 16.172524 33 H 2.150971 3.227232 2.127922 7.352841 14.537551 34 H 5.862970 4.198859 4.462897 4.123523 11.207560 35 H 7.545779 6.982071 6.640990 5.376096 10.701952 36 H 6.038146 4.879720 4.039353 2.568100 9.724052 37 H 10.060259 8.031785 8.076875 3.350209 7.731156 38 H 11.856460 9.950001 9.787148 4.092119 5.631680 39 H 13.958577 12.176205 11.879624 5.839381 3.490348 40 H 12.514351 11.282744 10.591108 4.861864 3.494770 41 H 10.096257 8.811876 8.154985 2.479585 5.649220 42 H 3.931947 3.306897 2.068325 4.957794 12.152077 43 H 4.153708 2.801008 2.085647 5.117236 12.455895 11 12 13 14 15 11 C 0.000000 12 C 2.091951 0.000000 13 C 3.481575 2.536108 0.000000 14 C 4.058624 3.619845 1.517479 0.000000 15 C 4.669069 4.139385 2.687859 1.566919 0.000000 16 C 5.071131 5.069931 3.899759 2.593867 1.481997 17 C 5.832113 5.796730 5.003025 3.831854 2.453533 18 C 6.417818 5.950911 5.319495 4.374033 2.815085 19 C 5.877827 5.027264 4.518093 3.888144 2.428077 20 C 4.902967 3.938206 3.186227 2.686382 1.471133 21 C 5.483083 4.802069 2.596707 1.470636 1.582803 22 C 6.615507 6.184527 3.883367 2.621910 2.680268 23 C 8.509810 8.413734 6.086847 4.795335 4.887126 24 C 8.802050 8.388337 6.041574 4.836968 4.723476 25 C 10.202391 9.660435 7.322870 6.191720 5.955120 26 C 11.287836 10.875697 8.488471 7.334970 7.192566 27 C 12.580206 12.069540 9.696578 8.586275 8.362379 28 C 12.889960 12.180947 9.887973 8.853743 8.487087 29 C 11.960840 11.117276 8.915030 7.941320 7.476240 30 C 10.596388 9.813828 7.588339 6.572061 6.144944 31 C 14.286487 13.517748 11.248246 10.248638 9.843173 32 H 1.080072 3.136086 4.463620 4.873740 5.435744 33 H 3.150010 1.079413 2.873598 4.070253 4.451481 34 H 5.118797 5.466123 4.161464 2.761492 2.220530 35 H 7.484146 7.003603 6.349727 5.366301 3.802975 36 H 5.955258 4.899125 2.753169 2.179126 2.212431 37 H 9.281789 9.336153 7.029627 5.735716 5.863184 38 H 11.218495 10.986203 8.576856 7.389105 7.385630 39 H 13.430837 13.003550 10.602253 9.477397 9.309633 40 H 12.386548 11.399042 9.307130 8.421270 7.859054 41 H 9.922461 9.011218 6.892838 5.951649 5.419772 42 H 4.143847 2.663887 1.086484 2.175770 2.898839 43 H 3.908212 3.168658 1.092648 2.121072 3.556368 16 17 18 19 20 16 C 0.000000 17 C 1.345598 0.000000 18 C 2.414316 1.451481 0.000000 19 C 2.765485 2.375684 1.348393 0.000000 20 C 2.439207 2.730517 2.354513 1.334941 0.000000 21 C 2.638796 3.720702 4.034753 3.617760 2.643973 22 C 3.098237 4.114646 4.609861 4.551664 3.859751 23 C 4.744145 5.564124 6.271727 6.585751 6.124502 24 C 4.820508 5.513697 5.909203 6.104190 5.731808 25 C 6.061187 6.567216 6.766023 6.987849 6.778858 26 C 7.172438 7.678244 7.987995 8.307089 8.104339 27 C 8.364360 8.758186 8.931275 9.253779 9.153114 28 C 8.601644 8.878438 8.822275 9.066045 9.071358 29 C 7.710058 7.947555 7.741763 7.882197 7.917070 30 C 6.400308 6.742537 6.637642 6.753649 6.684317 31 C 9.959688 10.160595 10.018662 10.266844 10.345574 32 H 5.598109 6.288506 7.002788 6.614916 5.743181 33 H 5.552980 6.189489 6.098699 5.002480 3.964272 34 H 1.081971 2.111650 3.400520 3.847153 3.426174 35 H 3.307661 2.189907 1.087991 2.159944 3.329612 36 H 3.478479 4.372743 4.346898 3.673295 2.712654 37 H 5.571351 6.336572 7.132288 7.552124 7.133713 38 H 7.266336 7.862861 8.355812 8.727511 8.444233 39 H 9.245925 9.649424 9.894421 10.267778 10.159217 40 H 8.173610 8.309902 7.917402 7.982117 8.110038 41 H 5.813957 6.118842 5.858811 5.848584 5.797974 42 H 4.304101 5.247824 5.266917 4.259411 2.957497 43 H 4.687149 5.889592 6.298234 5.546572 4.218097 21 22 23 24 25 21 C 0.000000 22 C 1.477051 0.000000 23 C 3.889442 2.424176 0.000000 24 C 3.612366 2.217503 1.367367 0.000000 25 C 4.864410 3.589193 2.539753 1.476054 0.000000 26 C 6.094204 4.721980 3.028586 2.508644 1.400704 27 C 7.279797 5.974690 4.410182 3.780002 2.422175 28 C 7.450717 6.309619 5.209624 4.270391 2.794464 29 C 6.491428 5.521979 4.951222 3.765741 2.422279 30 C 5.131722 4.136944 3.768794 2.486324 1.399909 31 C 8.828761 7.727570 6.620892 5.705676 4.229762 32 H 6.307494 7.328057 9.051887 9.465009 10.894551 33 H 5.021180 6.471298 8.804794 8.618225 9.795292 34 H 2.970930 3.093735 4.330464 4.711037 6.044257 35 H 4.853649 5.230433 6.638501 6.185263 6.847782 36 H 1.084898 2.127740 4.478675 3.908419 4.944910 37 H 4.931706 3.482845 1.079890 2.211450 2.944258 38 H 6.289641 4.841780 2.737381 2.738462 2.162716 39 H 8.220643 6.865961 5.070999 4.653396 3.404523 40 H 6.951630 6.157177 5.890328 4.632810 3.404677 41 H 4.482662 3.743846 4.035608 2.678988 2.147402 42 H 2.756116 4.152306 6.487753 6.213571 7.362563 43 H 3.070527 4.104768 6.085683 6.132780 7.414308 26 27 28 29 30 26 C 0.000000 27 C 1.385622 0.000000 28 C 2.407955 1.399700 0.000000 29 C 2.788527 2.425985 1.399112 0.000000 30 C 2.413051 2.788126 2.407710 1.386194 0.000000 31 C 3.719898 2.453779 1.435298 2.454025 3.720342 32 H 11.921695 13.240712 13.619713 12.740980 11.366440 33 H 11.064588 12.189858 12.186070 11.053064 9.805034 34 H 7.011133 8.276040 8.686759 7.938474 6.610061 35 H 8.022657 8.843716 8.642373 7.572241 6.601247 36 H 6.250062 7.318455 7.316738 6.244650 4.957248 37 H 2.923165 4.253837 5.283984 5.305539 4.305555 38 H 1.084048 2.130912 3.384241 3.872419 3.401741 39 H 2.146603 1.083745 2.157422 3.407817 3.871857 40 H 3.872361 3.407983 2.156934 1.083839 2.147438 41 H 3.392481 3.871322 3.391946 2.144465 1.083229 42 H 8.606963 9.726051 9.767184 8.696700 7.430771 43 H 8.485269 9.707158 9.982439 9.096941 7.783798 31 32 33 34 35 31 C 0.000000 32 H 15.029458 0.000000 33 H 13.474877 4.165680 0.000000 34 H 10.076023 5.511127 6.093718 0.000000 35 H 9.749182 8.038785 7.097390 4.193686 0.000000 36 H 8.634114 6.877437 4.885198 3.980055 5.096499 37 H 6.623915 9.745129 9.781363 5.030434 7.439387 38 H 4.582654 11.782391 11.269150 6.944462 8.462086 39 H 2.675685 14.053821 13.160633 9.076959 9.794269 40 H 2.676300 13.208866 11.240565 8.524013 7.672108 41 H 4.595721 10.737516 8.935562 6.176321 5.854703 42 H 11.073915 5.192742 2.569502 4.779291 6.242355 43 H 11.343326 4.816808 3.516497 4.763881 7.309478 36 37 38 39 40 36 H 0.000000 37 H 5.550909 0.000000 38 H 6.590334 2.279148 0.000000 39 H 8.308706 4.706769 2.453479 0.000000 40 H 6.573552 6.323060 4.956225 4.303070 0.000000 41 H 4.176829 4.777531 4.295928 4.955056 2.475170 42 H 2.490405 7.494497 8.823898 10.682367 8.971913 43 H 3.206470 6.965242 8.495782 10.560236 9.549390 41 42 43 41 H 0.000000 42 H 6.634788 0.000000 43 H 7.182911 1.775632 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3245112 0.0642176 0.0618765 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2862.5161418310 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2862.4820283160 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.95D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.006863 -0.000549 0.000850 Rot= 1.000000 -0.000010 0.000106 -0.000119 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= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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= 36750000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3022. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2465 1727. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3022. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2509 1735. Error on total polarization charges = 0.00878 SCF Done: E(RwB97XD) = -1754.31187739 A.U. after 11 cycles NFock= 11 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 0.000407533 -0.000065091 0.000062074 2 9 0.000491360 0.000212648 0.000117055 3 9 0.000718365 0.000074177 -0.000179134 4 8 0.000144374 0.000359005 0.000412829 5 1 0.000062650 -0.000102627 -0.000665959 6 7 -0.000208044 -0.000173392 0.001001881 7 7 -0.000292499 -0.000025005 -0.000134322 8 7 -0.000039722 0.000123734 0.000920237 9 7 0.000065412 -0.000341939 -0.000244621 10 7 0.000119506 -0.000059747 -0.000338931 11 6 0.000201199 -0.000000826 -0.000369383 12 6 0.000202350 0.000070275 -0.000878090 13 6 0.000054745 -0.000130988 -0.000325274 14 6 -0.000213159 -0.000168564 0.000086282 15 6 -0.000375875 0.000420209 -0.000296838 16 6 0.000460860 -0.000349302 0.000088368 17 6 -0.000804291 0.000245686 -0.000177503 18 6 0.000348951 -0.000799854 0.000027759 19 6 0.000148429 0.000505284 -0.000141059 20 6 -0.000836726 -0.000286528 0.000307736 21 6 0.000162536 -0.000133073 0.000081451 22 6 -0.000291197 0.000222514 0.000174345 23 6 -0.000168135 0.000177419 -0.000182075 24 6 0.000058702 0.000037642 0.000155410 25 6 0.000040902 -0.000181389 0.000035355 26 6 0.000007252 0.000363006 0.000082167 27 6 0.000174501 0.000066756 -0.000406213 28 6 -0.000004549 0.000270762 0.000174796 29 6 -0.000027985 -0.000561709 -0.000228582 30 6 -0.000044805 0.000141256 0.000087201 31 6 -0.000197529 -0.000009753 0.000473155 32 1 -0.000017961 -0.000053155 -0.000112780 33 1 -0.000050058 0.000206656 -0.000023166 34 1 -0.000114560 -0.000042398 0.000088048 35 1 -0.000131334 0.000090202 -0.000010211 36 1 0.000026063 0.000103308 0.000099511 37 1 -0.000135700 -0.000011819 0.000132305 38 1 0.000018537 -0.000179860 -0.000078046 39 1 -0.000056956 -0.000000521 0.000156237 40 1 -0.000017749 0.000121475 0.000102787 41 1 0.000064059 -0.000039737 -0.000113676 42 1 -0.000031550 0.000118848 -0.000003023 43 1 0.000082097 -0.000213584 0.000041895 ------------------------------------------------------------------- Cartesian Forces: Max 0.001001881 RMS 0.000286834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000731607 RMS 0.000151199 Search for a local minimum. Step number 5 out of a maximum of 246 All quantities printed in internal units (Hartrees-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= -2.92D-05 DEPred=-3.05D-05 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 5.34D-02 DXNew= 5.0454D-01 1.6025D-01 Trust test= 9.57D-01 RLast= 5.34D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00450 0.00974 0.01089 0.01090 0.01138 Eigenvalues --- 0.01444 0.01565 0.01605 0.01612 0.01649 Eigenvalues --- 0.01672 0.01787 0.01823 0.01848 0.01987 Eigenvalues --- 0.02080 0.02099 0.02105 0.02149 0.02153 Eigenvalues --- 0.02158 0.02187 0.02188 0.02213 0.02214 Eigenvalues --- 0.02217 0.02251 0.02383 0.02395 0.02470 Eigenvalues --- 0.02495 0.02538 0.02571 0.02609 0.02694 Eigenvalues --- 0.02831 0.03569 0.04569 0.05014 0.05561 Eigenvalues --- 0.06531 0.09168 0.09218 0.10856 0.12384 Eigenvalues --- 0.12919 0.15778 0.15988 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16038 0.16125 Eigenvalues --- 0.16214 0.17483 0.17868 0.20324 0.20827 Eigenvalues --- 0.22013 0.22548 0.23023 0.23123 0.23418 Eigenvalues --- 0.23733 0.24130 0.24417 0.24506 0.24567 Eigenvalues --- 0.24910 0.24997 0.25000 0.25000 0.25186 Eigenvalues --- 0.27686 0.29842 0.30498 0.30594 0.30811 Eigenvalues --- 0.31967 0.33349 0.33395 0.34427 0.34937 Eigenvalues --- 0.35003 0.35111 0.35131 0.35305 0.35375 Eigenvalues --- 0.35387 0.35426 0.35511 0.35569 0.35705 Eigenvalues --- 0.35901 0.35926 0.36139 0.36912 0.40185 Eigenvalues --- 0.40727 0.41933 0.42550 0.45786 0.46009 Eigenvalues --- 0.46765 0.47931 0.48219 0.48478 0.49018 Eigenvalues --- 0.49738 0.51122 0.52069 0.52987 0.54309 Eigenvalues --- 0.55253 0.56429 0.57883 0.59699 0.60587 Eigenvalues --- 0.61946 0.65282 1.28539 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-4.34683981D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24503 0.38507 -0.11856 -0.49235 -0.01919 Iteration 1 RMS(Cart)= 0.01057527 RMS(Int)= 0.00002129 Iteration 2 RMS(Cart)= 0.00004335 RMS(Int)= 0.00000771 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29307 -0.00004 -0.00039 -0.00009 -0.00048 3.29259 R2 3.23955 0.00015 -0.00057 0.00069 0.00012 3.23967 R3 2.53845 -0.00055 0.00186 -0.00151 0.00035 2.53880 R4 2.54863 0.00073 -0.00148 0.00172 0.00023 2.54886 R5 1.84628 0.00067 -0.00104 0.00173 0.00069 1.84697 R6 2.60243 -0.00027 -0.00087 -0.00017 -0.00104 2.60140 R7 2.56084 -0.00026 0.00041 -0.00075 -0.00034 2.56051 R8 2.50094 -0.00055 0.00110 -0.00119 -0.00009 2.50085 R9 2.55886 0.00040 -0.00147 0.00137 -0.00010 2.55876 R10 2.49630 0.00007 0.00008 0.00010 0.00018 2.49648 R11 2.53199 0.00037 -0.00099 0.00100 0.00001 2.53200 R12 2.74705 -0.00042 0.00090 -0.00136 -0.00046 2.74659 R13 2.46035 -0.00035 0.00066 -0.00075 -0.00010 2.46025 R14 2.60240 -0.00010 -0.00026 -0.00025 -0.00051 2.60189 R15 2.19206 -0.00035 0.00021 -0.00036 -0.00014 2.19192 R16 2.04104 0.00012 -0.00032 0.00050 0.00018 2.04122 R17 2.03980 0.00014 -0.00023 0.00046 0.00023 2.04003 R18 2.86762 -0.00015 -0.00033 -0.00015 -0.00048 2.86713 R19 2.05316 0.00009 -0.00011 0.00018 0.00007 2.05323 R20 2.06480 0.00022 -0.00035 0.00084 0.00049 2.06529 R21 2.96105 -0.00011 0.00378 -0.00072 0.00306 2.96411 R22 2.77910 0.00016 -0.00150 0.00057 -0.00095 2.77815 R23 2.80057 -0.00015 -0.00206 0.00044 -0.00163 2.79894 R24 2.78004 -0.00011 -0.00318 0.00145 -0.00173 2.77831 R25 2.99106 0.00018 0.00245 0.00022 0.00268 2.99375 R26 2.54281 0.00021 -0.00008 0.00035 0.00025 2.54307 R27 2.04463 0.00007 -0.00024 0.00032 0.00007 2.04470 R28 2.74290 -0.00027 -0.00189 -0.00023 -0.00211 2.74079 R29 2.54809 0.00010 0.00286 -0.00096 0.00190 2.55000 R30 2.05601 0.00015 -0.00011 0.00045 0.00034 2.05634 R31 2.52267 -0.00006 0.00314 -0.00123 0.00192 2.52459 R32 2.79122 0.00004 -0.00008 0.00002 -0.00006 2.79117 R33 2.05016 0.00013 -0.00027 0.00050 0.00023 2.05039 R34 2.58395 -0.00007 0.00023 -0.00016 0.00007 2.58402 R35 2.04070 0.00014 -0.00031 0.00050 0.00019 2.04089 R36 2.78934 -0.00009 0.00031 -0.00034 -0.00003 2.78931 R37 2.64695 -0.00017 0.00027 -0.00052 -0.00025 2.64670 R38 2.64544 -0.00006 -0.00030 -0.00015 -0.00045 2.64500 R39 2.61845 -0.00007 0.00033 -0.00017 0.00016 2.61860 R40 2.04855 0.00019 -0.00040 0.00069 0.00029 2.04885 R41 2.64505 -0.00005 -0.00011 -0.00018 -0.00028 2.64477 R42 2.04798 0.00013 -0.00032 0.00050 0.00017 2.04815 R43 2.64394 -0.00008 -0.00002 -0.00021 -0.00023 2.64371 R44 2.71232 0.00011 0.00003 0.00036 0.00039 2.71271 R45 2.61953 -0.00005 0.00040 -0.00012 0.00028 2.61980 R46 2.04816 0.00014 -0.00037 0.00050 0.00013 2.04829 R47 2.04701 0.00008 -0.00011 0.00031 0.00020 2.04721 A1 1.55424 -0.00003 -0.00022 -0.00013 -0.00035 1.55389 A2 1.86543 -0.00005 -0.00079 0.00068 -0.00011 1.86532 A3 1.79239 0.00054 -0.00240 0.00268 0.00028 1.79268 A4 1.79307 0.00004 -0.00136 0.00133 -0.00003 1.79304 A5 1.91053 -0.00017 0.00103 -0.00093 0.00010 1.91063 A6 2.09697 -0.00005 0.00077 -0.00056 0.00021 2.09718 A7 2.27546 0.00022 -0.00183 0.00150 -0.00033 2.27513 A8 1.94949 0.00018 -0.00061 0.00068 0.00007 1.94956 A9 2.00159 -0.00024 0.00198 -0.00211 -0.00013 2.00146 A10 2.15841 0.00008 -0.00084 0.00071 -0.00013 2.15828 A11 2.12319 0.00016 -0.00114 0.00140 0.00026 2.12345 A12 1.92715 -0.00017 0.00075 -0.00096 -0.00021 1.92694 A13 2.21246 0.00003 -0.00027 0.00001 -0.00025 2.21221 A14 2.14357 0.00014 -0.00048 0.00095 0.00046 2.14404 A15 1.92772 -0.00038 0.00077 -0.00214 -0.00137 1.92635 A16 1.88769 0.00011 -0.00075 0.00089 0.00014 1.88783 A17 1.90528 0.00010 0.00096 -0.00083 0.00013 1.90541 A18 1.95986 0.00006 -0.00094 0.00075 -0.00019 1.95967 A19 1.87786 0.00011 0.00067 0.00006 0.00073 1.87858 A20 1.90488 0.00000 -0.00066 0.00125 0.00059 1.90547 A21 1.97780 -0.00013 0.00221 -0.00249 -0.00030 1.97750 A22 2.00860 0.00009 0.00022 -0.00068 -0.00046 2.00814 A23 2.00469 0.00018 -0.00004 0.00173 0.00168 2.00638 A24 2.11610 -0.00007 -0.00442 0.00266 -0.00176 2.11435 A25 2.10626 -0.00003 0.00056 0.00019 0.00075 2.10701 A26 2.03434 -0.00005 -0.00000 -0.00141 -0.00141 2.03293 A27 2.16922 -0.00015 -0.00086 0.00079 -0.00007 2.16915 A28 1.94384 0.00020 0.00133 0.00054 0.00185 1.94570 A29 2.07383 -0.00003 -0.00002 -0.00038 -0.00040 2.07343 A30 2.09256 -0.00012 -0.00031 -0.00006 -0.00037 2.09219 A31 2.09982 -0.00021 -0.00124 -0.00005 -0.00134 2.09848 A32 2.08016 0.00018 0.00066 0.00045 0.00113 2.08129 A33 2.10309 0.00003 0.00059 -0.00041 0.00020 2.10329 A34 2.10965 0.00009 -0.00153 0.00080 -0.00072 2.10893 A35 2.07584 -0.00002 -0.00042 -0.00012 -0.00054 2.07530 A36 2.08214 -0.00006 0.00195 -0.00080 0.00112 2.08326 A37 2.02543 0.00038 0.00375 0.00051 0.00425 2.02968 A38 2.06754 -0.00019 -0.00127 -0.00030 -0.00157 2.06597 A39 2.17359 -0.00017 -0.00177 -0.00014 -0.00192 2.17167 A40 2.14106 -0.00043 -0.00688 0.00090 -0.00598 2.13508 A41 2.06654 -0.00024 -0.00210 0.00084 -0.00127 2.06526 A42 2.12003 0.00008 -0.00209 -0.00009 -0.00218 2.11784 A43 2.09010 0.00016 0.00474 -0.00078 0.00394 2.09404 A44 2.19241 0.00010 0.00048 0.00017 0.00065 2.19306 A45 2.02807 0.00001 -0.00061 0.00101 0.00039 2.02846 A46 2.13413 0.00011 -0.00138 0.00012 -0.00126 2.13287 A47 1.93165 -0.00001 -0.00189 0.00037 -0.00152 1.93013 A48 1.94403 -0.00009 0.00124 -0.00090 0.00033 1.94436 A49 1.99199 -0.00003 0.00046 -0.00016 0.00030 1.99229 A50 2.19609 0.00014 -0.00028 0.00053 0.00025 2.19634 A51 2.09504 -0.00012 -0.00020 -0.00037 -0.00057 2.09447 A52 1.93192 -0.00005 0.00029 -0.00004 0.00025 1.93217 A53 2.10141 0.00015 -0.00127 0.00109 -0.00018 2.10123 A54 2.24979 -0.00009 0.00099 -0.00105 -0.00006 2.24974 A55 1.99713 -0.00007 0.00006 -0.00037 -0.00031 1.99681 A56 2.07792 -0.00004 0.00013 -0.00020 -0.00006 2.07786 A57 2.20810 0.00011 -0.00020 0.00056 0.00036 2.20847 A58 2.11832 0.00010 -0.00018 0.00051 0.00033 2.11865 A59 2.08798 -0.00006 0.00009 -0.00025 -0.00015 2.08782 A60 2.07689 -0.00004 0.00008 -0.00026 -0.00018 2.07671 A61 2.10758 0.00004 -0.00010 0.00022 0.00011 2.10770 A62 2.10270 -0.00008 0.00042 -0.00067 -0.00025 2.10245 A63 2.07285 0.00004 -0.00031 0.00045 0.00013 2.07298 A64 2.08836 0.00011 -0.00037 0.00063 0.00026 2.08862 A65 2.09893 0.00005 -0.00033 0.00056 0.00023 2.09917 A66 2.09588 -0.00016 0.00069 -0.00118 -0.00049 2.09539 A67 2.09746 -0.00023 0.00078 -0.00132 -0.00055 2.09692 A68 2.09233 0.00004 -0.00023 0.00038 0.00015 2.09248 A69 2.09339 0.00019 -0.00055 0.00094 0.00039 2.09378 A70 2.08803 0.00019 -0.00072 0.00113 0.00041 2.08844 A71 2.09582 -0.00018 0.00090 -0.00135 -0.00045 2.09536 A72 2.09934 -0.00001 -0.00017 0.00021 0.00004 2.09938 A73 2.10802 -0.00007 0.00033 -0.00039 -0.00006 2.10796 A74 2.07991 -0.00007 0.00052 -0.00076 -0.00025 2.07966 A75 2.09526 0.00014 -0.00085 0.00116 0.00031 2.09557 A76 3.13927 0.00019 -0.00041 0.00738 0.00697 3.14624 A77 3.14160 0.00000 0.00005 0.00001 0.00006 3.14166 D1 0.00426 0.00018 0.00246 0.00102 0.00348 0.00773 D2 3.13286 0.00012 0.00043 0.00156 0.00199 3.13485 D3 -0.00525 -0.00019 -0.00217 -0.00133 -0.00351 -0.00875 D4 3.12490 -0.00007 -0.00083 -0.00092 -0.00175 3.12315 D5 -0.85238 0.00002 -0.00388 0.00024 -0.00363 -0.85602 D6 1.68938 -0.00016 -0.00840 0.00047 -0.00794 1.68144 D7 2.91224 0.00000 -0.00785 0.00099 -0.00687 2.90537 D8 -0.00882 0.00007 0.00006 0.00139 0.00145 -0.00737 D9 3.13427 -0.00001 -0.00072 0.00049 -0.00023 3.13404 D10 0.00686 -0.00001 0.00103 -0.00124 -0.00021 0.00664 D11 -3.13494 0.00006 -0.00187 0.00332 0.00145 -3.13349 D12 -0.00225 0.00009 0.00168 0.00009 0.00177 -0.00048 D13 3.11925 0.00007 0.00038 0.00034 0.00071 3.11995 D14 0.00700 -0.00010 -0.00107 -0.00095 -0.00202 0.00497 D15 -3.13607 -0.00002 -0.00031 -0.00007 -0.00037 -3.13644 D16 -0.00311 -0.00005 -0.00178 0.00077 -0.00101 -0.00412 D17 3.13868 -0.00011 0.00098 -0.00358 -0.00260 3.13608 D18 -3.12190 -0.00002 -0.00034 0.00054 0.00019 -3.12171 D19 0.01990 -0.00008 0.00242 -0.00382 -0.00140 0.01849 D20 -0.82918 -0.00003 0.00624 -0.00124 0.00500 -0.82418 D21 -2.98035 0.00007 0.00741 -0.00140 0.00601 -2.97434 D22 1.23217 -0.00006 0.00809 -0.00294 0.00515 1.23732 D23 2.28754 -0.00006 0.00467 -0.00098 0.00369 2.29123 D24 0.13637 0.00003 0.00584 -0.00114 0.00471 0.14107 D25 -1.93430 -0.00009 0.00652 -0.00268 0.00384 -1.93046 D26 -0.00199 -0.00013 -0.00201 -0.00040 -0.00241 -0.00440 D27 -3.13142 -0.00007 -0.00011 -0.00091 -0.00103 -3.13245 D28 -0.00223 -0.00002 0.00027 -0.00068 -0.00041 -0.00264 D29 -3.13521 0.00001 0.00148 -0.00057 0.00091 -3.13430 D30 1.16790 -0.00004 -0.00013 0.00031 0.00018 1.16808 D31 -1.33270 0.00009 0.00274 0.00150 0.00423 -1.32846 D32 -2.63682 0.00005 0.00392 0.00003 0.00396 -2.63286 D33 -3.00661 -0.00012 -0.00118 0.00046 -0.00073 -3.00734 D34 0.77597 0.00001 0.00168 0.00165 0.00333 0.77930 D35 -0.52815 -0.00003 0.00286 0.00018 0.00305 -0.52510 D36 -0.91017 -0.00002 -0.00212 0.00249 0.00037 -0.90980 D37 2.87242 0.00012 0.00075 0.00368 0.00442 2.87684 D38 1.56829 0.00007 0.00193 0.00221 0.00415 1.57244 D39 -0.03183 0.00019 0.00054 0.00195 0.00248 -0.02935 D40 -2.58891 0.00014 -0.00083 0.00202 0.00119 -2.58772 D41 2.45833 -0.00003 -0.00175 0.00016 -0.00160 2.45673 D42 -0.09875 -0.00007 -0.00312 0.00023 -0.00288 -0.10164 D43 0.07702 -0.00001 -0.00161 0.00129 -0.00032 0.07670 D44 2.66832 0.00001 0.00108 0.00163 0.00271 2.67103 D45 -2.39195 0.00000 -0.00651 0.00306 -0.00345 -2.39540 D46 0.19935 0.00003 -0.00383 0.00341 -0.00042 0.19893 D47 -2.92454 0.00009 0.00348 0.00150 0.00499 -2.91955 D48 0.23354 0.00011 0.00276 0.00278 0.00553 0.23906 D49 -0.29455 0.00003 0.00402 0.00162 0.00565 -0.28890 D50 2.86353 0.00004 0.00329 0.00290 0.00619 2.86971 D51 2.24866 0.00007 0.00547 0.00177 0.00724 2.25590 D52 -0.87645 0.00008 0.00474 0.00305 0.00778 -0.86867 D53 0.09891 -0.00003 -0.00616 -0.00236 -0.00853 0.09039 D54 3.11985 -0.00001 -0.00151 -0.00267 -0.00417 3.11567 D55 -2.48406 -0.00000 -0.00713 -0.00172 -0.00885 -2.49291 D56 0.53687 0.00001 -0.00248 -0.00203 -0.00450 0.53238 D57 1.26315 -0.00008 -0.00871 -0.00175 -0.01046 1.25269 D58 -1.99910 -0.00007 -0.00406 -0.00206 -0.00611 -2.00521 D59 -0.21282 -0.00008 -0.00220 -0.00144 -0.00362 -0.21644 D60 -2.55805 -0.00004 -0.00027 -0.00056 -0.00083 -2.55888 D61 2.27892 0.00007 -0.00005 -0.00109 -0.00114 2.27778 D62 -0.06631 0.00012 0.00187 -0.00021 0.00165 -0.06466 D63 3.13451 0.00002 0.00074 -0.00051 0.00021 3.13472 D64 -0.19772 0.00005 0.00066 -0.00128 -0.00064 -0.19836 D65 -0.02378 0.00001 0.00148 -0.00180 -0.00033 -0.02411 D66 2.92717 0.00003 0.00140 -0.00257 -0.00118 2.92599 D67 -2.83054 0.00007 -0.00543 0.00065 -0.00481 -2.83535 D68 0.49701 -0.00002 -0.00906 0.00024 -0.00885 0.48816 D69 0.49797 0.00003 -0.00522 0.00131 -0.00395 0.49402 D70 -2.45766 -0.00006 -0.00885 0.00089 -0.00799 -2.46565 D71 -0.25970 -0.00005 0.00638 -0.00168 0.00468 -0.25503 D72 2.68326 0.00005 0.01038 -0.00125 0.00909 2.69235 D73 2.74869 0.00003 0.00263 0.00184 0.00447 2.75316 D74 -0.26845 0.00004 -0.00219 0.00209 -0.00010 -0.26854 D75 -0.08244 0.00010 0.00896 0.00059 0.00955 -0.07290 D76 3.04546 0.00004 0.00683 0.00116 0.00799 3.05345 D77 1.24692 0.00006 0.01004 0.00014 0.01018 1.25710 D78 -1.90836 0.00000 0.00791 0.00072 0.00862 -1.89974 D79 -2.69592 0.00005 0.00687 -0.00023 0.00663 -2.68929 D80 0.43198 -0.00001 0.00474 0.00034 0.00508 0.43706 D81 0.00540 0.00016 0.00158 0.00143 0.00301 0.00841 D82 3.13762 0.00012 0.00027 0.00131 0.00158 3.13920 D83 -3.12350 0.00003 0.00011 0.00095 0.00106 -3.12243 D84 0.00872 -0.00001 -0.00120 0.00083 -0.00037 0.00835 D85 -2.95706 -0.00002 0.00042 -0.00014 0.00028 -2.95678 D86 0.18468 -0.00001 0.00012 0.00036 0.00048 0.18516 D87 0.19429 0.00002 0.00179 -0.00001 0.00177 0.19607 D88 -2.94715 0.00003 0.00149 0.00048 0.00197 -2.94518 D89 -3.13299 0.00001 -0.00035 0.00061 0.00026 -3.13273 D90 0.02042 0.00002 -0.00054 0.00098 0.00044 0.02086 D91 0.00846 0.00000 -0.00005 0.00011 0.00006 0.00852 D92 -3.12132 0.00001 -0.00025 0.00049 0.00024 -3.12108 D93 3.13498 -0.00001 0.00032 -0.00064 -0.00033 3.13465 D94 -0.00514 -0.00002 0.00066 -0.00106 -0.00040 -0.00555 D95 -0.00647 -0.00000 0.00003 -0.00016 -0.00013 -0.00660 D96 3.13659 -0.00001 0.00037 -0.00057 -0.00021 3.13639 D97 -0.00476 0.00000 -0.00004 0.00009 0.00005 -0.00471 D98 -3.14023 0.00000 0.00002 0.00005 0.00007 -3.14016 D99 3.12522 -0.00000 0.00016 -0.00029 -0.00013 3.12509 D100 -0.01026 -0.00000 0.00022 -0.00033 -0.00011 -0.01037 D101 -0.00102 -0.00001 0.00016 -0.00025 -0.00009 -0.00111 D102 -3.13923 -0.00001 0.00024 -0.00031 -0.00007 -3.13930 D103 3.13446 -0.00000 0.00009 -0.00020 -0.00011 3.13435 D104 -0.00374 -0.00000 0.00017 -0.00026 -0.00009 -0.00383 D105 0.00297 0.00000 -0.00018 0.00020 0.00003 0.00300 D106 -3.14033 0.00000 -0.00009 0.00019 0.00009 -3.14024 D107 3.14118 0.00000 -0.00026 0.00026 0.00001 3.14118 D108 -0.00213 0.00001 -0.00017 0.00025 0.00007 -0.00205 D109 0.00083 0.00000 0.00009 0.00000 0.00009 0.00092 D110 3.14093 0.00001 -0.00026 0.00042 0.00016 3.14110 D111 -3.13905 0.00000 0.00000 0.00002 0.00002 -3.13903 D112 0.00106 0.00001 -0.00034 0.00044 0.00010 0.00115 Item Value Threshold Converged? Maximum Force 0.000732 0.000002 NO RMS Force 0.000151 0.000001 NO Maximum Displacement 0.051940 0.000006 NO RMS Displacement 0.010577 0.000004 NO Predicted change in Energy=-1.858566D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.694668 5.257124 7.291770 2 9 0 -1.112446 8.021093 3.921016 3 9 0 3.893796 9.706641 3.969129 4 8 0 3.119333 5.637099 4.845673 5 1 0 3.295539 5.418349 3.909530 6 7 0 5.270397 7.448827 0.932033 7 7 0 4.378464 6.038521 2.445712 8 7 0 4.977102 7.081523 3.067962 9 7 0 2.056924 7.510775 8.465117 10 7 0 -0.503026 9.404435 15.385277 11 6 0 4.578979 6.307692 1.167980 12 6 0 5.497861 7.909016 2.151809 13 6 0 4.955541 7.176731 4.518113 14 6 0 3.553812 6.928356 5.042927 15 6 0 2.440362 8.027809 4.934531 16 6 0 1.077145 7.556231 4.598361 17 6 0 0.125793 8.436369 4.236028 18 6 0 0.365129 9.855722 4.414088 19 6 0 1.652914 10.255664 4.363698 20 6 0 2.671918 9.395875 4.448402 21 6 0 3.098985 7.551526 6.294359 22 6 0 2.318594 6.882713 7.355146 23 6 0 1.040994 5.477888 8.861164 24 6 0 1.332485 6.727020 9.334977 25 6 0 0.938414 7.284507 10.643642 26 6 0 0.397403 6.473341 11.649088 27 6 0 0.022167 7.012306 12.869289 28 6 0 0.190482 8.381934 13.102803 29 6 0 0.736118 9.202135 12.109463 30 6 0 1.105683 8.651795 10.891889 31 6 0 -0.193994 8.944787 14.366149 32 1 0 4.212729 5.657281 0.387218 33 1 0 6.021796 8.816124 2.412661 34 1 0 0.852223 6.499836 4.663051 35 1 0 -0.461043 10.481908 4.744906 36 1 0 3.736694 8.328836 6.702258 37 1 0 0.478477 4.687020 9.334964 38 1 0 0.275008 5.407974 11.489367 39 1 0 -0.394463 6.377007 13.642280 40 1 0 0.866994 10.262461 12.292312 41 1 0 1.528424 9.280898 10.117852 42 1 0 5.333030 8.156106 4.798918 43 1 0 5.607593 6.406739 4.938090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.184727 0.000000 3 F 5.972797 5.282598 0.000000 4 O 2.856124 4.944327 4.234299 0.000000 5 H 3.745440 5.119056 4.330232 0.977375 0.000000 6 N 7.618114 7.071223 4.026997 4.819337 4.109550 7 N 5.594428 6.021396 4.001350 2.739774 1.923566 8 N 5.651845 6.220376 2.979412 2.949223 2.510386 9 N 2.566499 5.563648 5.330088 4.211859 5.163893 10 N 9.356009 11.563490 12.237312 11.764250 12.728344 11 C 6.850090 6.550363 4.457438 4.013188 3.155035 12 C 6.922139 6.843889 3.017803 4.251576 3.760749 13 C 4.691626 6.155480 2.798058 2.418557 2.493569 14 C 3.362547 4.922065 2.997916 1.376599 1.905627 15 C 3.713398 3.694550 2.421353 2.486843 2.931081 16 C 3.594673 2.338632 3.599128 2.813319 3.156945 17 C 4.680440 1.343474 3.985307 4.143532 4.388887 18 C 5.585322 2.406701 3.559734 5.056549 5.341550 19 C 5.793164 3.582805 2.340655 4.869685 5.128753 20 C 5.115566 4.060736 1.348801 3.806101 4.062019 21 C 2.869009 4.856892 3.268476 2.400861 3.205696 22 C 1.742366 4.986100 4.681981 2.913794 3.869244 23 C 1.714359 5.959048 7.067732 4.524270 5.441066 24 C 2.542924 6.079743 6.650623 4.953242 5.916221 25 C 3.989643 7.066985 7.690913 6.409900 7.374744 26 C 4.706198 8.024853 9.036634 7.375274 8.331443 27 C 6.081665 9.076155 10.072825 8.709882 9.671243 28 C 6.767209 9.280789 9.944516 9.181094 10.145959 29 C 6.300166 8.477188 8.745885 8.435156 9.386510 30 C 4.983127 7.342408 7.537300 7.049816 8.000248 31 C 8.198338 10.526042 11.197700 10.609355 11.573827 32 H 7.360271 6.814163 5.415636 4.590614 3.647603 33 H 7.429416 7.335163 2.782804 4.944698 4.606297 34 H 3.027244 2.593215 4.473957 2.432582 2.776184 35 H 6.199352 2.675580 4.490824 6.025066 6.359983 36 H 3.735346 5.598586 3.064803 3.327686 4.057694 37 H 2.445155 6.554229 8.102666 5.294385 6.156786 38 H 4.433736 8.126091 9.387659 7.230585 8.159512 39 H 6.778465 9.885418 11.092587 9.501291 10.452826 40 H 7.123473 8.889348 8.873886 9.050937 9.981698 41 H 4.919871 6.852888 6.601745 6.603343 7.522316 42 H 5.277886 6.506388 2.272465 3.353809 3.526711 43 H 4.708758 6.985664 3.842569 2.606209 2.716698 6 7 8 9 10 6 N 0.000000 7 N 2.252938 0.000000 8 N 2.187036 1.354036 0.000000 9 N 8.190092 6.617426 6.151502 0.000000 10 N 15.686079 14.233435 13.680058 7.617605 0.000000 11 C 1.354961 1.321082 2.089796 7.813858 15.412596 12 C 1.323392 2.199586 1.339877 7.201146 14.607245 13 C 3.610144 2.433800 1.453433 4.908402 12.363409 14 C 4.485199 2.866598 2.439201 3.780380 11.382140 15 C 4.936022 3.729306 3.288554 3.588786 10.944255 16 C 5.571074 4.223275 4.216294 3.989215 11.057592 17 C 6.193430 5.200011 5.170608 4.740378 11.208850 18 C 6.479159 5.878127 5.547840 4.977126 11.014733 19 C 5.721962 5.375090 4.775388 4.951694 11.262676 20 C 4.786224 4.265547 3.546225 4.479489 11.388397 21 C 5.786201 4.328780 3.762694 2.408266 9.952515 22 C 7.091545 5.390573 5.048479 1.301910 8.877140 23 C 9.200195 7.253347 7.185109 2.306859 7.769544 24 C 9.307934 7.563993 7.258401 1.376859 6.866133 25 C 10.635245 8.977332 8.587382 2.459316 5.390264 26 C 11.813252 10.036934 9.745730 3.737372 4.833342 27 C 13.047320 11.339160 10.982813 4.877032 3.511168 28 C 13.221342 11.687787 11.193786 5.074510 2.595409 29 C 12.188877 10.801075 10.209392 4.229242 3.508185 30 C 10.862353 9.427524 8.869469 2.845348 4.831661 31 C 14.579882 13.093914 12.564276 6.476511 1.159913 32 H 2.150610 2.100050 3.130354 8.563608 16.162341 33 H 2.150898 3.227493 2.128297 7.352304 14.533003 34 H 5.860149 4.190916 4.460638 4.114488 11.191047 35 H 7.522433 6.960662 6.629343 5.385885 10.694868 36 H 6.035077 4.876022 4.037637 2.568759 9.722498 37 H 10.059788 8.031081 8.077536 3.349884 7.734574 38 H 11.856488 9.951063 9.789306 4.091832 5.635171 39 H 13.956713 12.176147 11.881341 5.839328 3.495017 40 H 12.504497 11.275089 10.587729 4.861598 3.489928 41 H 10.086532 8.803265 8.150557 2.478746 5.646930 42 H 3.931535 3.306499 2.068241 4.958865 12.152731 43 H 4.153089 2.803265 2.085721 5.125043 12.468743 11 12 13 14 15 11 C 0.000000 12 C 2.092009 0.000000 13 C 3.481439 2.535695 0.000000 14 C 4.056033 3.619335 1.517222 0.000000 15 C 4.660406 4.135935 2.687724 1.568540 0.000000 16 C 5.058577 5.064860 3.897745 2.593405 1.481134 17 C 5.811630 5.786293 4.999272 3.830993 2.451950 18 C 6.393923 5.937383 5.315985 4.374084 2.814022 19 C 5.861821 5.018250 4.517856 3.891754 2.430898 20 C 4.892333 3.933325 3.185027 2.686978 1.470220 21 C 5.478801 4.800326 2.596598 1.470132 1.584222 22 C 6.612187 6.183507 3.884417 2.621870 2.680569 23 C 8.508290 8.413650 6.088665 4.795524 4.886591 24 C 8.798602 8.387215 6.044084 4.836995 4.720526 25 C 10.197845 9.658665 7.326052 6.191539 5.949983 26 C 11.285682 10.875392 8.492478 7.335619 7.188555 27 C 12.577028 12.068624 9.700894 8.586705 8.356991 28 C 12.884152 12.178514 9.892179 8.853614 8.479861 29 C 11.952465 11.113111 8.918206 7.940113 7.467472 30 C 10.588343 9.809789 7.590932 6.570687 6.136843 31 C 14.280308 13.515182 11.252891 10.248635 9.835451 32 H 1.080168 3.136184 4.463719 4.870876 5.425748 33 H 3.150109 1.079536 2.873576 4.070985 4.450611 34 H 5.112841 5.465718 4.161299 2.761615 2.220492 35 H 7.457901 6.989454 6.349411 5.369880 3.804828 36 H 5.951697 4.897402 2.753802 2.179029 2.212680 37 H 9.281181 9.336659 7.031701 5.736101 5.862907 38 H 11.218943 10.987420 8.581041 7.390447 7.383642 39 H 13.429374 13.003748 10.607192 9.478488 9.305175 40 H 12.376179 11.393571 9.310001 8.419551 7.848956 41 H 9.911914 9.005351 6.894181 5.949077 5.410054 42 H 4.143541 2.663721 1.086520 2.175437 2.898685 43 H 3.909167 3.167371 1.092904 2.121578 3.557982 16 17 18 19 20 16 C 0.000000 17 C 1.345733 0.000000 18 C 2.414245 1.450362 0.000000 19 C 2.770111 2.378704 1.349401 0.000000 20 C 2.439279 2.729196 2.352427 1.335957 0.000000 21 C 2.638990 3.722840 4.039642 3.623663 2.644157 22 C 3.097529 4.117174 4.615694 4.557268 3.858755 23 C 4.742605 5.566155 6.276839 6.590053 6.122337 24 C 4.815425 5.511556 5.910981 6.104721 5.726734 25 C 6.052975 6.560842 6.763664 6.983980 6.770814 26 C 7.165713 7.673376 7.986661 8.304166 8.097191 27 C 8.355661 8.750536 8.927097 9.247907 9.144065 28 C 8.590314 8.867178 8.814552 9.056574 9.060037 29 C 7.696879 7.934096 7.731986 7.870662 7.904222 30 C 6.388237 6.731053 6.630216 6.744563 6.672726 31 C 9.947540 10.147911 10.009293 10.255657 10.333375 32 H 5.583156 6.264161 6.974712 6.596224 5.731003 33 H 5.551054 6.183182 6.089693 4.996594 3.962579 34 H 1.082010 2.111920 3.400178 3.851878 3.427011 35 H 3.308637 2.188050 1.088168 2.159935 3.329088 36 H 3.478002 4.374066 4.351385 3.677454 2.711491 37 H 5.570115 6.338860 7.137461 7.556625 7.131830 38 H 7.262534 7.861575 8.357640 8.727765 8.439415 39 H 9.238435 9.643092 9.891308 10.262934 10.151043 40 H 8.158721 8.293836 7.904665 7.967474 8.095410 41 H 5.800251 6.105445 5.849496 5.837461 5.784761 42 H 4.302630 5.245065 5.264677 4.259203 2.956586 43 H 4.686333 5.887480 6.297102 5.548301 4.218165 21 22 23 24 25 21 C 0.000000 22 C 1.477021 0.000000 23 C 3.888932 2.423610 0.000000 24 C 3.611882 2.217291 1.367404 0.000000 25 C 4.863706 3.588947 2.540004 1.476038 0.000000 26 C 6.093780 4.721916 3.029464 2.508753 1.400572 27 C 7.279236 5.974625 4.411067 3.780170 2.422211 28 C 7.450093 6.309682 5.210408 4.270765 2.794856 29 C 6.490230 5.521547 4.951203 3.765584 2.422158 30 C 5.130412 4.136345 3.768516 2.485996 1.399672 31 C 8.828289 7.727833 6.621891 5.706253 4.230359 32 H 6.302610 7.324033 9.049854 9.460578 10.888675 33 H 5.020918 6.471472 8.805419 8.618147 9.794676 34 H 2.969032 3.089371 4.324831 4.702037 6.032463 35 H 4.864334 5.243466 6.651309 6.195537 6.853972 36 H 1.085019 2.128038 4.478346 3.908612 4.945251 37 H 4.931302 3.482352 1.079993 2.211544 2.944676 38 H 6.289497 4.841785 2.738444 2.738528 2.162575 39 H 8.220440 6.866183 5.072280 4.653786 3.404695 40 H 6.950281 6.156740 5.890263 4.632695 3.404619 41 H 4.480680 3.742754 4.034816 2.678354 2.147125 42 H 2.755507 4.152428 6.488164 6.214698 7.364315 43 H 3.072966 4.109286 6.091560 6.140989 7.424624 26 27 28 29 30 26 C 0.000000 27 C 1.385704 0.000000 28 C 2.408077 1.399550 0.000000 29 C 2.788008 2.425368 1.398989 0.000000 30 C 2.412607 2.787838 2.408020 1.386340 0.000000 31 C 3.720245 2.453935 1.435503 2.454377 3.720953 32 H 11.918573 13.236276 13.612065 12.730430 11.356450 33 H 11.064990 12.189765 12.184904 11.050583 9.802677 34 H 7.000876 8.264016 8.672347 7.922434 6.594967 35 H 8.029524 8.847442 8.642269 7.570186 6.602223 36 H 6.250188 7.318691 7.317474 6.245317 4.957775 37 H 2.924497 4.255188 5.285067 5.305703 4.305443 38 H 1.084204 2.131195 3.384488 3.872053 3.401378 39 H 2.146893 1.083837 2.157065 3.407211 3.871660 40 H 3.871910 3.407366 2.156605 1.083907 2.147651 41 H 3.392089 3.871140 3.392368 2.144870 1.083335 42 H 8.609119 9.728537 9.769918 8.698842 7.432393 43 H 8.496353 9.719445 9.995451 9.109012 7.794562 31 32 33 34 35 31 C 0.000000 32 H 15.021232 0.000000 33 H 13.473622 4.165745 0.000000 34 H 10.060938 5.503239 6.095402 0.000000 35 H 9.746916 8.006910 7.088118 4.193836 0.000000 36 H 8.635099 6.873394 4.884648 3.977911 5.107635 37 H 6.625225 9.744137 9.782442 5.025213 7.451983 38 H 4.583108 11.782424 11.270655 6.937141 8.471973 39 H 2.675382 14.051367 13.161384 9.066194 9.798873 40 H 2.676333 13.195942 11.237054 8.506656 7.666497 41 H 4.596490 10.724800 8.931762 6.160065 5.853969 42 H 11.077090 5.192523 2.569872 4.779049 6.243681 43 H 11.357306 4.818482 3.514896 4.764227 7.312501 36 37 38 39 40 36 H 0.000000 37 H 5.550671 0.000000 38 H 6.590229 2.280926 0.000000 39 H 8.309032 4.708614 2.454028 0.000000 40 H 6.574405 6.323163 4.955927 4.302377 0.000000 41 H 4.177219 4.776925 4.295538 4.954965 2.475729 42 H 2.490146 7.495129 8.825980 10.685243 8.974027 43 H 3.210453 6.971210 8.506070 10.573008 9.561614 41 42 43 41 H 0.000000 42 H 6.635604 0.000000 43 H 7.192381 1.776243 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3249494 0.0642901 0.0619267 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1509198462 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1167893779 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.012042 -0.005541 0.004545 Rot= 1.000000 0.000106 0.000080 -0.000283 Ang= 0.04 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= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36561243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1475. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3031 908. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3017 2940. Error on total polarization charges = 0.00878 SCF Done: E(RwB97XD) = -1754.31189212 A.U. after 11 cycles NFock= 11 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 0.000069450 0.000097677 -0.000067308 2 9 0.000550496 0.000242927 0.000089305 3 9 0.000727348 0.000097461 -0.000157953 4 8 -0.000039225 0.000133367 0.000523939 5 1 0.000099194 -0.000046323 -0.000437131 6 7 -0.000049522 -0.000156750 0.000865879 7 7 0.000053133 -0.000158773 -0.000340819 8 7 -0.000063757 0.000312215 0.000776023 9 7 0.000044842 -0.000182585 -0.000328673 10 7 -0.000004064 -0.000246241 -0.000110886 11 6 -0.000076427 0.000023870 -0.000353382 12 6 0.000167317 0.000103868 -0.000871309 13 6 0.000224178 -0.000151002 -0.000217299 14 6 -0.000291556 0.000096520 0.000042463 15 6 -0.000227142 0.000052232 -0.000018905 16 6 0.000461725 -0.000179505 0.000096018 17 6 -0.000946627 -0.000011598 -0.000246515 18 6 0.000285452 -0.000275638 0.000108572 19 6 0.000144328 -0.000094512 -0.000232638 20 6 -0.000873897 0.000097842 0.000290906 21 6 0.000110644 -0.000098082 -0.000095418 22 6 -0.000007416 0.000260531 0.000192300 23 6 0.000010915 -0.000092535 0.000031351 24 6 -0.000138405 -0.000035823 0.000088371 25 6 -0.000004941 -0.000254697 0.000003001 26 6 -0.000049371 0.000145003 0.000157028 27 6 0.000123621 -0.000122018 -0.000373428 28 6 -0.000109717 -0.000007829 0.000293141 29 6 0.000058148 -0.000299109 -0.000279084 30 6 -0.000032085 0.000367328 0.000185035 31 6 0.000065041 0.000407952 0.000005507 32 1 -0.000003439 -0.000028564 -0.000035373 33 1 -0.000043305 0.000086575 0.000003656 34 1 -0.000065600 -0.000006655 0.000109957 35 1 -0.000100132 0.000026533 0.000033599 36 1 0.000034701 0.000003681 0.000046540 37 1 -0.000065807 0.000026009 0.000129879 38 1 0.000018559 -0.000085240 -0.000043076 39 1 -0.000030031 -0.000016100 0.000076037 40 1 -0.000008134 0.000088048 0.000057277 41 1 0.000020644 -0.000036585 -0.000023642 42 1 0.000020810 0.000016396 -0.000004203 43 1 -0.000059945 -0.000099870 0.000031260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946627 RMS 0.000248866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000738229 RMS 0.000119662 Search for a local minimum. Step number 6 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-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= -1.47D-05 DEPred=-1.86D-05 R= 7.93D-01 TightC=F SS= 1.41D+00 RLast= 4.44D-02 DXNew= 5.0454D-01 1.3324D-01 Trust test= 7.93D-01 RLast= 4.44D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00335 0.00969 0.01088 0.01090 0.01129 Eigenvalues --- 0.01445 0.01573 0.01587 0.01612 0.01651 Eigenvalues --- 0.01787 0.01795 0.01838 0.01966 0.02026 Eigenvalues --- 0.02098 0.02105 0.02138 0.02152 0.02158 Eigenvalues --- 0.02187 0.02188 0.02213 0.02213 0.02217 Eigenvalues --- 0.02233 0.02302 0.02384 0.02432 0.02462 Eigenvalues --- 0.02513 0.02555 0.02568 0.02591 0.02750 Eigenvalues --- 0.03016 0.04224 0.04653 0.05037 0.05603 Eigenvalues --- 0.06567 0.09164 0.09212 0.10899 0.12376 Eigenvalues --- 0.12802 0.15791 0.15936 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16059 Eigenvalues --- 0.16265 0.17497 0.17899 0.20423 0.20870 Eigenvalues --- 0.21998 0.22732 0.22942 0.23184 0.23445 Eigenvalues --- 0.23762 0.24052 0.24279 0.24508 0.24613 Eigenvalues --- 0.24883 0.24989 0.24999 0.25000 0.25600 Eigenvalues --- 0.27772 0.29861 0.30510 0.30742 0.31727 Eigenvalues --- 0.32420 0.33293 0.33667 0.34400 0.34953 Eigenvalues --- 0.34988 0.35086 0.35172 0.35304 0.35358 Eigenvalues --- 0.35389 0.35426 0.35447 0.35553 0.35693 Eigenvalues --- 0.35893 0.35915 0.36043 0.37042 0.40235 Eigenvalues --- 0.41199 0.41932 0.42544 0.45768 0.46151 Eigenvalues --- 0.46780 0.47912 0.48055 0.48926 0.49009 Eigenvalues --- 0.49861 0.51076 0.52017 0.52679 0.54239 Eigenvalues --- 0.55061 0.56501 0.57842 0.58163 0.61371 Eigenvalues --- 0.62329 0.65198 1.28243 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.16350029D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80793 0.52024 0.00692 -0.08022 -0.36837 RFO-DIIS coefs: 0.11350 Iteration 1 RMS(Cart)= 0.00388531 RMS(Int)= 0.00000689 Iteration 2 RMS(Cart)= 0.00000692 RMS(Int)= 0.00000521 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29259 0.00001 -0.00021 0.00004 -0.00017 3.29242 R2 3.23967 0.00010 -0.00008 0.00032 0.00024 3.23991 R3 2.53880 -0.00060 0.00059 -0.00099 -0.00040 2.53840 R4 2.54886 0.00074 -0.00047 0.00117 0.00069 2.54956 R5 1.84697 0.00045 0.00017 0.00057 0.00074 1.84771 R6 2.60140 -0.00011 -0.00042 -0.00003 -0.00045 2.60095 R7 2.56051 -0.00019 -0.00021 -0.00017 -0.00038 2.56013 R8 2.50085 -0.00047 -0.00013 -0.00042 -0.00055 2.50030 R9 2.55876 0.00044 -0.00105 0.00130 0.00025 2.55900 R10 2.49648 -0.00000 0.00021 -0.00011 0.00010 2.49658 R11 2.53200 0.00038 -0.00002 0.00044 0.00042 2.53242 R12 2.74659 -0.00006 0.00037 -0.00070 -0.00033 2.74626 R13 2.46025 -0.00030 0.00018 -0.00044 -0.00027 2.45999 R14 2.60189 0.00012 -0.00062 0.00041 -0.00021 2.60168 R15 2.19192 -0.00019 0.00000 -0.00014 -0.00014 2.19178 R16 2.04122 0.00005 -0.00013 0.00025 0.00013 2.04135 R17 2.04003 0.00005 -0.00002 0.00018 0.00016 2.04019 R18 2.86713 0.00019 -0.00004 0.00011 0.00007 2.86720 R19 2.05323 0.00002 0.00018 -0.00006 0.00012 2.05334 R20 2.06529 0.00005 0.00020 0.00012 0.00032 2.06561 R21 2.96411 -0.00009 0.00171 -0.00085 0.00086 2.96498 R22 2.77815 -0.00002 -0.00041 0.00012 -0.00030 2.77785 R23 2.79894 -0.00013 -0.00070 0.00010 -0.00060 2.79834 R24 2.77831 -0.00001 -0.00139 0.00089 -0.00049 2.77783 R25 2.99375 -0.00001 0.00106 -0.00005 0.00101 2.99476 R26 2.54307 0.00027 -0.00007 0.00035 0.00028 2.54335 R27 2.04470 0.00003 -0.00008 0.00015 0.00007 2.04477 R28 2.74079 -0.00011 -0.00078 -0.00006 -0.00085 2.73994 R29 2.55000 0.00000 0.00111 -0.00056 0.00055 2.55055 R30 2.05634 0.00010 0.00003 0.00023 0.00026 2.05660 R31 2.52459 -0.00026 0.00125 -0.00086 0.00040 2.52499 R32 2.79117 0.00000 -0.00011 0.00008 -0.00003 2.79114 R33 2.05039 0.00004 0.00007 0.00011 0.00018 2.05057 R34 2.58402 -0.00007 0.00019 -0.00019 0.00000 2.58402 R35 2.04089 0.00007 -0.00005 0.00023 0.00018 2.04107 R36 2.78931 -0.00008 0.00016 -0.00026 -0.00010 2.78921 R37 2.64670 -0.00007 -0.00007 -0.00013 -0.00020 2.64650 R38 2.64500 0.00018 -0.00050 0.00041 -0.00009 2.64491 R39 2.61860 -0.00018 0.00037 -0.00042 -0.00005 2.61856 R40 2.04885 0.00009 0.00002 0.00024 0.00026 2.04911 R41 2.64477 0.00012 -0.00034 0.00026 -0.00007 2.64469 R42 2.04815 0.00007 -0.00001 0.00020 0.00019 2.04834 R43 2.64371 0.00002 -0.00019 0.00008 -0.00011 2.64359 R44 2.71271 -0.00005 0.00029 -0.00013 0.00016 2.71287 R45 2.61980 -0.00021 0.00044 -0.00046 -0.00002 2.61978 R46 2.04829 0.00010 -0.00007 0.00026 0.00019 2.04848 R47 2.04721 0.00000 0.00012 0.00000 0.00012 2.04733 A1 1.55389 0.00008 -0.00081 0.00066 -0.00015 1.55374 A2 1.86532 -0.00010 -0.00030 -0.00005 -0.00035 1.86497 A3 1.79268 0.00046 -0.00233 0.00276 0.00043 1.79311 A4 1.79304 0.00013 -0.00149 0.00156 0.00007 1.79312 A5 1.91063 -0.00028 0.00029 -0.00054 -0.00026 1.91037 A6 2.09718 0.00014 0.00042 -0.00042 -0.00001 2.09718 A7 2.27513 0.00014 -0.00071 0.00099 0.00028 2.27540 A8 1.94956 0.00010 -0.00034 0.00050 0.00016 1.94972 A9 2.00146 -0.00023 0.00230 -0.00248 -0.00017 2.00128 A10 2.15828 0.00011 -0.00128 0.00123 -0.00005 2.15823 A11 2.12345 0.00012 -0.00102 0.00124 0.00022 2.12367 A12 1.92694 -0.00008 0.00123 -0.00130 -0.00007 1.92687 A13 2.21221 0.00003 -0.00093 0.00071 -0.00022 2.21198 A14 2.14404 0.00005 -0.00030 0.00059 0.00029 2.14433 A15 1.92635 0.00014 0.00147 -0.00171 -0.00025 1.92610 A16 1.88783 -0.00009 -0.00104 0.00103 -0.00000 1.88783 A17 1.90541 0.00003 0.00019 -0.00026 -0.00007 1.90534 A18 1.95967 -0.00004 -0.00108 0.00095 -0.00014 1.95953 A19 1.87858 -0.00008 0.00058 -0.00055 0.00003 1.87861 A20 1.90547 0.00005 -0.00009 0.00053 0.00044 1.90591 A21 1.97750 -0.00002 0.00092 -0.00141 -0.00049 1.97701 A22 2.00814 -0.00003 0.00171 -0.00160 0.00011 2.00825 A23 2.00638 -0.00002 -0.00088 0.00136 0.00048 2.00686 A24 2.11435 0.00004 -0.00274 0.00225 -0.00049 2.11386 A25 2.10701 0.00002 0.00040 0.00014 0.00054 2.10754 A26 2.03293 -0.00005 0.00014 -0.00099 -0.00084 2.03210 A27 2.16915 -0.00005 -0.00086 0.00051 -0.00035 2.16880 A28 1.94570 0.00010 0.00082 0.00022 0.00102 1.94672 A29 2.07343 -0.00007 0.00038 -0.00047 -0.00008 2.07336 A30 2.09219 -0.00000 -0.00061 0.00047 -0.00013 2.09206 A31 2.09848 -0.00006 -0.00077 0.00031 -0.00049 2.09799 A32 2.08129 0.00006 0.00060 -0.00008 0.00053 2.08182 A33 2.10329 -0.00000 0.00018 -0.00024 -0.00005 2.10324 A34 2.10893 0.00016 -0.00091 0.00088 -0.00001 2.10892 A35 2.07530 0.00001 -0.00026 0.00005 -0.00021 2.07510 A36 2.08326 -0.00016 0.00101 -0.00084 0.00016 2.08341 A37 2.02968 0.00018 0.00191 -0.00007 0.00183 2.03151 A38 2.06597 -0.00012 -0.00079 -0.00003 -0.00081 2.06516 A39 2.17167 -0.00005 -0.00120 0.00040 -0.00079 2.17088 A40 2.13508 -0.00007 -0.00305 0.00099 -0.00208 2.13300 A41 2.06526 -0.00015 -0.00133 0.00060 -0.00073 2.06453 A42 2.11784 0.00013 -0.00064 0.00008 -0.00056 2.11729 A43 2.09404 0.00002 0.00213 -0.00068 0.00144 2.09548 A44 2.19306 -0.00000 0.00029 -0.00015 0.00014 2.19319 A45 2.02846 0.00001 0.00018 0.00015 0.00033 2.02879 A46 2.13287 -0.00003 -0.00009 -0.00032 -0.00040 2.13247 A47 1.93013 0.00005 -0.00143 0.00098 -0.00046 1.92968 A48 1.94436 -0.00000 0.00021 -0.00017 0.00003 1.94439 A49 1.99229 -0.00006 0.00078 -0.00068 0.00010 1.99239 A50 2.19634 -0.00005 -0.00018 0.00021 0.00003 2.19638 A51 2.09447 0.00011 -0.00061 0.00047 -0.00014 2.09432 A52 1.93217 -0.00013 0.00073 -0.00068 0.00005 1.93222 A53 2.10123 0.00020 -0.00085 0.00117 0.00031 2.10155 A54 2.24974 -0.00007 0.00012 -0.00048 -0.00036 2.24937 A55 1.99681 0.00001 -0.00036 0.00020 -0.00016 1.99665 A56 2.07786 0.00001 -0.00016 0.00008 -0.00008 2.07778 A57 2.20847 -0.00002 0.00052 -0.00027 0.00024 2.20871 A58 2.11865 -0.00002 0.00042 -0.00020 0.00022 2.11887 A59 2.08782 -0.00001 -0.00014 0.00002 -0.00012 2.08770 A60 2.07671 0.00003 -0.00028 0.00018 -0.00010 2.07661 A61 2.10770 -0.00002 0.00014 -0.00008 0.00006 2.10775 A62 2.10245 -0.00003 -0.00008 -0.00017 -0.00025 2.10220 A63 2.07298 0.00005 -0.00006 0.00025 0.00019 2.07317 A64 2.08862 0.00005 0.00011 0.00015 0.00026 2.08887 A65 2.09917 0.00001 0.00011 0.00010 0.00021 2.09937 A66 2.09539 -0.00006 -0.00022 -0.00025 -0.00046 2.09492 A67 2.09692 -0.00008 -0.00024 -0.00026 -0.00050 2.09641 A68 2.09248 0.00011 0.00017 0.00012 0.00029 2.09277 A69 2.09378 -0.00003 0.00007 0.00014 0.00021 2.09399 A70 2.08844 0.00008 0.00010 0.00031 0.00041 2.08886 A71 2.09536 -0.00008 -0.00014 -0.00037 -0.00050 2.09486 A72 2.09938 0.00001 0.00003 0.00006 0.00009 2.09947 A73 2.10796 -0.00006 0.00017 -0.00030 -0.00013 2.10783 A74 2.07966 -0.00002 -0.00020 -0.00007 -0.00027 2.07939 A75 2.09557 0.00008 0.00003 0.00037 0.00040 2.09597 A76 3.14624 -0.00041 -0.00229 -0.00497 -0.00726 3.13897 A77 3.14166 0.00000 0.00003 -0.00003 -0.00000 3.14166 D1 0.00773 -0.00002 0.00016 0.00040 0.00056 0.00829 D2 3.13485 -0.00002 -0.00031 0.00039 0.00008 3.13493 D3 -0.00875 0.00001 0.00010 -0.00065 -0.00055 -0.00930 D4 3.12315 0.00000 -0.00047 -0.00005 -0.00052 3.12263 D5 -0.85602 -0.00001 -0.00270 0.00091 -0.00179 -0.85781 D6 1.68144 -0.00000 -0.00387 0.00065 -0.00323 1.67821 D7 2.90537 0.00000 -0.00347 0.00075 -0.00272 2.90265 D8 -0.00737 -0.00003 -0.00053 0.00040 -0.00013 -0.00751 D9 3.13404 0.00001 -0.00047 0.00059 0.00012 3.13416 D10 0.00664 0.00002 0.00096 -0.00077 0.00019 0.00683 D11 -3.13349 0.00005 0.00033 0.00118 0.00152 -3.13197 D12 -0.00048 -0.00002 0.00071 -0.00062 0.00009 -0.00039 D13 3.11995 0.00001 0.00013 0.00035 0.00048 3.12043 D14 0.00497 0.00003 -0.00010 0.00013 0.00003 0.00500 D15 -3.13644 -0.00001 -0.00016 -0.00007 -0.00022 -3.13667 D16 -0.00412 0.00000 -0.00111 0.00093 -0.00018 -0.00430 D17 3.13608 -0.00003 -0.00051 -0.00094 -0.00145 3.13463 D18 -3.12171 -0.00003 -0.00047 -0.00014 -0.00061 -3.12232 D19 0.01849 -0.00006 0.00013 -0.00201 -0.00188 0.01661 D20 -0.82418 -0.00007 0.00162 -0.00190 -0.00028 -0.82446 D21 -2.97434 -0.00005 0.00272 -0.00266 0.00005 -2.97429 D22 1.23732 -0.00007 0.00331 -0.00374 -0.00043 1.23689 D23 2.29123 -0.00004 0.00092 -0.00073 0.00019 2.29142 D24 0.14107 -0.00001 0.00201 -0.00149 0.00052 0.14159 D25 -1.93046 -0.00003 0.00261 -0.00257 0.00004 -1.93042 D26 -0.00440 0.00001 -0.00037 -0.00003 -0.00040 -0.00480 D27 -3.13245 0.00002 0.00007 -0.00002 0.00005 -3.13240 D28 -0.00264 -0.00000 0.00046 -0.00050 -0.00004 -0.00268 D29 -3.13430 -0.00002 0.00096 -0.00097 -0.00001 -3.13430 D30 1.16808 0.00008 0.00101 -0.00084 0.00017 1.16825 D31 -1.32846 0.00010 0.00046 0.00103 0.00148 -1.32698 D32 -2.63286 0.00005 0.00134 -0.00024 0.00111 -2.63175 D33 -3.00734 0.00003 -0.00002 -0.00008 -0.00010 -3.00744 D34 0.77930 0.00005 -0.00057 0.00179 0.00121 0.78051 D35 -0.52510 -0.00000 0.00031 0.00052 0.00084 -0.52426 D36 -0.90980 0.00001 -0.00040 0.00078 0.00038 -0.90942 D37 2.87684 0.00003 -0.00095 0.00265 0.00169 2.87853 D38 1.57244 -0.00002 -0.00007 0.00138 0.00132 1.57376 D39 -0.02935 0.00005 -0.00188 0.00226 0.00037 -0.02898 D40 -2.58772 0.00002 -0.00238 0.00275 0.00039 -2.58733 D41 2.45673 0.00003 -0.00161 0.00045 -0.00117 2.45557 D42 -0.10164 0.00000 -0.00211 0.00095 -0.00115 -0.10279 D43 0.07670 -0.00003 -0.00230 0.00182 -0.00048 0.07622 D44 2.67103 -0.00002 -0.00079 0.00140 0.00061 2.67164 D45 -2.39540 0.00000 -0.00328 0.00218 -0.00110 -2.39650 D46 0.19893 0.00001 -0.00178 0.00177 -0.00001 0.19892 D47 -2.91955 0.00005 0.00218 0.00113 0.00332 -2.91623 D48 0.23906 0.00006 0.00187 0.00201 0.00388 0.24294 D49 -0.28890 0.00003 0.00208 0.00086 0.00295 -0.28596 D50 2.86971 0.00004 0.00177 0.00174 0.00351 2.87322 D51 2.25590 0.00007 0.00278 0.00139 0.00417 2.26007 D52 -0.86867 0.00009 0.00246 0.00227 0.00473 -0.86394 D53 0.09039 -0.00005 -0.00254 -0.00241 -0.00496 0.08543 D54 3.11567 -0.00005 -0.00112 -0.00243 -0.00355 3.11213 D55 -2.49291 -0.00003 -0.00285 -0.00159 -0.00443 -2.49734 D56 0.53238 -0.00003 -0.00143 -0.00160 -0.00302 0.52936 D57 1.25269 -0.00006 -0.00395 -0.00176 -0.00570 1.24700 D58 -2.00521 -0.00005 -0.00252 -0.00177 -0.00429 -2.00949 D59 -0.21644 -0.00001 -0.00090 -0.00067 -0.00156 -0.21800 D60 -2.55888 -0.00004 0.00067 -0.00125 -0.00058 -2.55946 D61 2.27778 0.00007 0.00039 -0.00022 0.00016 2.27794 D62 -0.06466 0.00005 0.00195 -0.00080 0.00114 -0.06352 D63 3.13472 -0.00000 0.00148 -0.00156 -0.00010 3.13462 D64 -0.19836 0.00002 0.00054 -0.00103 -0.00051 -0.19886 D65 -0.02411 -0.00002 0.00180 -0.00245 -0.00066 -0.02477 D66 2.92599 0.00000 0.00086 -0.00192 -0.00107 2.92493 D67 -2.83535 0.00007 -0.00403 0.00233 -0.00172 -2.83707 D68 0.48816 0.00000 -0.00359 0.00058 -0.00302 0.48514 D69 0.49402 0.00002 -0.00304 0.00171 -0.00135 0.49267 D70 -2.46565 -0.00004 -0.00259 -0.00004 -0.00265 -2.46830 D71 -0.25503 -0.00009 0.00354 -0.00247 0.00106 -0.25396 D72 2.69235 -0.00003 0.00315 -0.00065 0.00248 2.69483 D73 2.75316 0.00005 0.00029 0.00242 0.00272 2.75588 D74 -0.26854 0.00007 -0.00112 0.00240 0.00127 -0.26727 D75 -0.07290 0.00004 0.00429 -0.00044 0.00385 -0.06904 D76 3.05345 0.00003 0.00379 -0.00045 0.00335 3.05680 D77 1.25710 -0.00002 0.00507 -0.00116 0.00391 1.26101 D78 -1.89974 -0.00003 0.00458 -0.00117 0.00340 -1.89634 D79 -2.68929 0.00002 0.00285 -0.00013 0.00273 -2.68657 D80 0.43706 0.00002 0.00236 -0.00014 0.00222 0.43928 D81 0.00841 -0.00001 -0.00033 0.00079 0.00046 0.00887 D82 3.13920 0.00001 -0.00088 0.00130 0.00042 3.13961 D83 -3.12243 0.00000 0.00031 0.00011 0.00042 -3.12201 D84 0.00835 0.00002 -0.00024 0.00062 0.00038 0.00873 D85 -2.95678 0.00001 0.00044 0.00007 0.00050 -2.95628 D86 0.18516 0.00001 0.00018 0.00044 0.00062 0.18578 D87 0.19607 -0.00001 0.00101 -0.00047 0.00054 0.19661 D88 -2.94518 -0.00000 0.00075 -0.00010 0.00066 -2.94452 D89 -3.13273 0.00001 -0.00015 0.00037 0.00022 -3.13251 D90 0.02086 0.00001 -0.00005 0.00046 0.00041 0.02127 D91 0.00852 0.00000 0.00010 -0.00000 0.00010 0.00862 D92 -3.12108 0.00001 0.00021 0.00009 0.00030 -3.12078 D93 3.13465 -0.00000 0.00011 -0.00035 -0.00024 3.13441 D94 -0.00555 -0.00001 0.00024 -0.00063 -0.00039 -0.00594 D95 -0.00660 -0.00000 -0.00014 0.00002 -0.00012 -0.00673 D96 3.13639 -0.00001 -0.00001 -0.00027 -0.00028 3.13611 D97 -0.00471 0.00000 -0.00004 0.00006 0.00002 -0.00469 D98 -3.14016 0.00000 0.00007 -0.00003 0.00004 -3.14012 D99 3.12509 -0.00000 -0.00014 -0.00003 -0.00018 3.12491 D100 -0.01037 -0.00000 -0.00003 -0.00013 -0.00016 -0.01052 D101 -0.00111 -0.00000 0.00002 -0.00013 -0.00012 -0.00123 D102 -3.13930 -0.00000 0.00017 -0.00027 -0.00011 -3.13941 D103 3.13435 -0.00000 -0.00009 -0.00004 -0.00013 3.13422 D104 -0.00383 -0.00000 0.00006 -0.00018 -0.00012 -0.00396 D105 0.00300 0.00000 -0.00006 0.00015 0.00009 0.00309 D106 -3.14024 0.00000 0.00005 0.00005 0.00010 -3.14014 D107 3.14118 0.00001 -0.00021 0.00029 0.00008 3.14127 D108 -0.00205 0.00000 -0.00010 0.00019 0.00009 -0.00196 D109 0.00092 -0.00000 0.00012 -0.00009 0.00003 0.00094 D110 3.14110 0.00001 -0.00001 0.00020 0.00018 3.14128 D111 -3.13903 0.00000 0.00002 0.00000 0.00002 -3.13901 D112 0.00115 0.00001 -0.00012 0.00029 0.00018 0.00133 Item Value Threshold Converged? Maximum Force 0.000738 0.000002 NO RMS Force 0.000120 0.000001 NO Maximum Displacement 0.016434 0.000006 NO RMS Displacement 0.003886 0.000004 NO Predicted change in Energy=-7.413591D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.700191 5.253819 7.294645 2 9 0 -1.109538 8.022239 3.921321 3 9 0 3.899037 9.706267 3.977825 4 8 0 3.119828 5.636391 4.845208 5 1 0 3.293098 5.419875 3.907589 6 7 0 5.264426 7.451454 0.930765 7 7 0 4.373984 6.040143 2.444013 8 7 0 4.974603 7.081929 3.066672 9 7 0 2.058386 7.509085 8.465897 10 7 0 -0.511095 9.401381 15.384357 11 6 0 4.572519 6.310751 1.166220 12 6 0 5.494372 7.910174 2.150313 13 6 0 4.956085 7.174925 4.516834 14 6 0 3.555051 6.926942 5.043788 15 6 0 2.442007 8.027614 4.936983 16 6 0 1.078967 7.556254 4.601177 17 6 0 0.128737 8.436767 4.236276 18 6 0 0.369031 9.855810 4.411836 19 6 0 1.656901 10.256770 4.363926 20 6 0 2.674729 9.395598 4.451961 21 6 0 3.101899 7.549226 6.296082 22 6 0 2.321519 6.880352 7.356817 23 6 0 1.044594 5.475622 8.863229 24 6 0 1.334334 6.725525 9.336083 25 6 0 0.938902 7.284064 10.643828 26 6 0 0.398737 6.473668 11.650199 27 6 0 0.022028 7.013859 12.869376 28 6 0 0.187847 8.384036 13.101218 29 6 0 0.732767 9.203291 12.106790 30 6 0 1.103921 8.651920 10.890178 31 6 0 -0.198299 8.948278 14.363533 32 1 0 4.204619 5.661619 0.385076 33 1 0 6.018482 8.817370 2.410866 34 1 0 0.852617 6.500291 4.668516 35 1 0 -0.458207 10.483105 4.738311 36 1 0 3.740093 8.326208 6.704103 37 1 0 0.482273 4.684827 9.337597 38 1 0 0.278379 5.407717 11.491885 39 1 0 -0.393985 6.379168 13.643339 40 1 0 0.861813 10.264156 12.288404 41 1 0 1.526319 9.280327 10.115298 42 1 0 5.334727 8.153715 4.798365 43 1 0 5.608302 6.403465 4.934298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.190187 0.000000 3 F 5.971642 5.284408 0.000000 4 O 2.856829 4.943012 4.233605 0.000000 5 H 3.746609 5.114263 4.329579 0.977768 0.000000 6 N 7.617896 7.063755 4.029025 4.818362 4.107911 7 N 5.594292 6.014994 4.002326 2.738916 1.922265 8 N 5.651505 6.215414 2.978957 2.948382 2.509387 9 N 2.566390 5.563473 5.325261 4.212248 5.164057 10 N 9.356041 11.561201 12.233201 11.765731 12.729512 11 C 6.850180 6.542594 4.459622 4.012483 3.153678 12 C 6.922152 6.838176 3.018417 4.251001 3.759684 13 C 4.691240 6.153402 2.795634 2.418007 2.493373 14 C 3.362470 4.921178 2.996540 1.376363 1.905471 15 C 3.715211 3.693923 2.420909 2.487129 2.929899 16 C 3.597484 2.338568 3.600545 2.812568 3.153974 17 C 4.685536 1.343262 3.986677 4.142406 4.384387 18 C 5.591144 2.405982 3.559729 5.055511 5.336848 19 C 5.798319 3.583602 2.340792 4.870286 5.126494 20 C 5.117119 4.060587 1.349167 3.805837 4.060184 21 C 2.868938 4.857925 3.265359 2.400895 3.205557 22 C 1.742275 4.987854 4.678883 2.914261 3.869643 23 C 1.714485 5.962213 7.064940 4.525145 5.442173 24 C 2.543077 6.080594 6.646312 4.954005 5.916927 25 C 3.989797 7.066336 7.685380 6.410559 7.375253 26 C 4.706661 8.025492 9.031452 7.376535 8.332815 27 C 6.082071 9.075514 10.066774 8.710973 9.672348 28 C 6.767698 9.278180 9.937683 9.181927 10.146509 29 C 6.300077 8.472949 8.738325 8.435129 9.385970 30 C 4.983019 7.338996 7.530269 7.049749 7.999697 31 C 8.198931 10.522723 11.190427 10.610235 11.574379 32 H 7.360748 6.805719 5.418524 4.590227 3.646561 33 H 7.429525 7.329555 2.781645 4.944375 4.605526 34 H 3.027974 2.593198 4.476161 2.432651 2.775294 35 H 6.207975 2.673493 4.490812 6.025313 6.355996 36 H 3.734904 5.599570 3.059807 3.327962 4.057963 37 H 2.445553 6.558066 8.100389 5.295633 6.158410 38 H 4.434192 8.128682 9.383379 7.232181 8.161509 39 H 6.779225 9.885814 11.087010 9.502932 10.454647 40 H 7.123480 8.883720 8.865759 9.050746 9.980794 41 H 4.919256 6.848056 6.593921 6.602378 7.520655 42 H 5.277373 6.505001 2.268239 3.353340 3.526416 43 H 4.708105 6.983976 3.839912 2.605540 2.716937 6 7 8 9 10 6 N 0.000000 7 N 2.252688 0.000000 8 N 2.186926 1.354166 0.000000 9 N 8.189031 6.616863 6.151294 0.000000 10 N 15.686465 14.234269 13.682036 7.618931 0.000000 11 C 1.354761 1.321136 2.090002 7.812948 15.412675 12 C 1.323101 2.199670 1.340099 7.200937 14.609219 13 C 3.609908 2.433754 1.453258 4.909524 12.367305 14 C 4.484867 2.866338 2.438880 3.780176 11.383486 15 C 4.934348 3.727931 3.287312 3.587377 10.943294 16 C 5.567852 4.220081 4.213747 3.987173 11.054853 17 C 6.186481 5.194047 5.165847 4.740658 11.208014 18 C 6.470214 5.871225 5.542126 4.979603 11.017139 19 C 5.715823 5.371084 4.771753 4.953497 11.264182 20 C 4.783832 4.263613 3.544221 4.477778 11.387133 21 C 5.785561 4.328275 3.762243 2.408034 9.953941 22 C 7.090910 5.390196 5.048250 1.301769 8.878102 23 C 9.199721 7.253265 7.185072 2.306646 7.768968 24 C 9.307093 7.563719 7.258381 1.376750 6.866399 25 C 10.633992 8.976864 8.587260 2.459118 5.390560 26 C 11.812589 10.037150 9.746048 3.737151 4.831484 27 C 13.046251 11.339128 10.982970 4.876743 3.508506 28 C 13.219731 11.687326 11.193776 5.074510 2.595426 29 C 12.186402 10.799686 10.208676 4.228912 3.511250 30 C 10.860056 9.426154 8.868725 2.845033 4.834007 31 C 14.578104 13.093433 12.564284 6.476574 1.159839 32 H 2.150459 2.100282 3.130673 8.562658 16.161752 33 H 2.150587 3.227764 2.128737 7.352373 14.535747 34 H 5.859996 4.190486 4.460378 4.109945 11.185048 35 H 7.512446 6.953688 6.624031 5.391932 10.700992 36 H 6.034917 4.876092 4.037715 2.568997 9.724989 37 H 10.059724 8.031425 8.077848 3.349690 7.732786 38 H 11.856424 9.951780 9.789878 4.091549 5.632403 39 H 13.956251 12.176755 11.881981 5.839241 3.489790 40 H 12.501610 11.273404 10.586875 4.861456 3.494880 41 H 10.083346 8.800943 8.149033 2.478088 5.650548 42 H 3.931468 3.306537 2.068133 4.959915 12.157037 43 H 4.152687 2.803045 2.085645 5.128010 12.475506 11 12 13 14 15 11 C 0.000000 12 C 2.091986 0.000000 13 C 3.481456 2.535896 0.000000 14 C 4.055918 3.619380 1.517258 0.000000 15 C 4.658900 4.134762 2.687785 1.568997 0.000000 16 C 5.055206 5.062391 3.896738 2.592861 1.480819 17 C 5.804514 5.780881 4.997424 3.830310 2.451452 18 C 6.385199 5.930355 5.314059 4.373597 2.813416 19 C 5.856382 5.013261 4.517274 3.892678 2.431856 20 C 4.890192 3.931216 3.184365 2.686911 1.469962 21 C 5.478324 4.800168 2.596888 1.469974 1.584759 22 C 6.611728 6.183464 3.884999 2.621808 2.680732 23 C 8.508092 8.413728 6.089215 4.795503 4.886801 24 C 8.797985 8.387170 6.045180 4.836936 4.719582 25 C 10.196841 9.658371 7.327328 6.191302 5.948132 26 C 11.285425 10.875518 8.493885 7.335696 7.187278 27 C 12.576374 12.068482 9.702361 8.586596 8.355050 28 C 12.882858 12.178099 9.893922 8.853438 8.477205 29 C 11.950169 11.111997 8.919535 7.939335 7.463903 30 C 10.586198 9.808746 7.592114 6.569921 6.133576 31 C 14.278877 13.514693 11.254774 10.248467 9.832532 32 H 1.080235 3.136164 4.463880 4.870994 5.424444 33 H 3.150094 1.079622 2.874268 4.071178 4.449288 34 H 5.112697 5.465804 4.161321 2.761523 2.220574 35 H 7.448259 6.982185 6.348831 5.370833 3.805279 36 H 5.951735 4.897712 2.754675 2.179181 2.212893 37 H 9.281441 9.337080 7.032449 5.736361 5.863462 38 H 11.219379 10.987896 8.582266 7.390709 7.383216 39 H 13.429420 13.004091 10.608938 9.478777 9.303808 40 H 12.373427 11.392222 9.311482 8.418728 7.844904 41 H 9.908770 9.003542 6.894840 5.947637 5.405805 42 H 4.143664 2.664016 1.086581 2.175419 2.898783 43 H 3.908946 3.167606 1.093075 2.121757 3.558551 16 17 18 19 20 16 C 0.000000 17 C 1.345880 0.000000 18 C 2.414087 1.449912 0.000000 19 C 2.771837 2.379914 1.349693 0.000000 20 C 2.439653 2.729094 2.351520 1.336167 0.000000 21 C 2.639130 3.724275 4.042187 3.626574 2.644305 22 C 3.097471 4.119284 4.619358 4.560626 3.858680 23 C 4.742920 5.569189 6.281506 6.593786 6.122323 24 C 4.814006 5.512699 5.914279 6.107052 5.725435 25 C 6.050400 6.560627 6.765823 6.984961 6.768375 26 C 7.164036 7.674172 7.989597 8.305697 8.095212 27 C 8.353109 8.750227 8.929002 9.248349 9.141246 28 C 8.586619 8.865297 8.815005 9.055690 9.056351 29 C 7.691997 7.930789 7.731132 7.868658 7.899659 30 C 6.383779 6.728424 6.630107 6.743389 6.668668 31 C 9.943477 10.145439 10.009084 10.254075 10.329262 32 H 5.579861 6.256676 6.965469 6.590715 5.729111 33 H 5.548575 6.177870 6.082642 4.990963 3.959937 34 H 1.082047 2.112054 3.399889 3.853671 3.427797 35 H 3.308802 2.187245 1.088305 2.159877 3.328656 36 H 3.478033 4.375418 4.354104 3.680107 2.711225 37 H 5.570889 6.342359 7.142479 7.560668 7.132158 38 H 7.262163 7.863931 8.361868 8.730489 8.438378 39 H 9.236656 9.643640 9.893931 10.263987 10.148758 40 H 8.153118 8.289361 7.902525 7.964268 8.090173 41 H 5.794660 6.101454 5.848074 5.835133 5.779751 42 H 4.302015 5.243891 5.263522 4.258871 2.955987 43 H 4.685591 5.886186 6.296158 5.548590 4.217980 21 22 23 24 25 21 C 0.000000 22 C 1.477006 0.000000 23 C 3.888776 2.423443 0.000000 24 C 3.611700 2.217205 1.367405 0.000000 25 C 4.863308 3.588740 2.540112 1.475984 0.000000 26 C 6.093478 4.721822 3.029922 2.508765 1.400465 27 C 7.278765 5.974428 4.411466 3.780138 2.422134 28 C 7.449731 6.309656 5.210896 4.270987 2.795136 29 C 6.489456 5.521088 4.951105 3.765371 2.422020 30 C 5.129675 4.135896 3.768409 2.485819 1.399624 31 C 8.827934 7.727863 6.622497 5.706562 4.230725 32 H 6.302305 7.323698 9.049830 9.459966 10.887572 33 H 5.020911 6.471632 8.805670 8.618335 9.794633 34 H 2.967913 3.086921 4.322316 4.697762 6.027114 35 H 4.869153 5.250074 6.659447 6.202589 6.860095 36 H 1.085114 2.128118 4.478099 3.908603 4.945116 37 H 4.931332 3.482333 1.080087 2.211439 2.944620 38 H 6.289253 4.841680 2.738892 2.738456 2.162445 39 H 8.220245 6.866258 5.073003 4.653977 3.404774 40 H 6.949586 6.156412 5.890270 4.632642 3.404631 41 H 4.479461 3.741850 4.034293 2.677882 2.146968 42 H 2.755736 4.152897 6.488493 6.215606 7.365393 43 H 3.073968 4.110835 6.093014 6.143797 7.428155 26 27 28 29 30 26 C 0.000000 27 C 1.385680 0.000000 28 C 2.408202 1.399512 0.000000 29 C 2.787632 2.424933 1.398930 0.000000 30 C 2.412405 2.787644 2.408247 1.386330 0.000000 31 C 3.720528 2.454186 1.435589 2.454548 3.721264 32 H 11.918354 13.235572 13.610521 12.727756 11.354003 33 H 11.065250 12.189773 12.184733 11.049827 9.801991 34 H 6.996471 8.258797 8.666077 7.915080 6.587999 35 H 8.036425 8.853277 8.646485 7.573033 6.605978 36 H 6.249834 7.318255 7.317437 6.245183 4.957692 37 H 2.924903 4.255547 5.285422 5.305440 4.305204 38 H 1.084343 2.131405 3.384763 3.871816 3.401238 39 H 2.147078 1.083936 2.156831 3.406790 3.871565 40 H 3.871633 3.406934 2.156327 1.084007 2.147779 41 H 3.391858 3.871010 3.392722 2.145157 1.083400 42 H 8.610121 9.729607 9.771427 8.700156 7.433580 43 H 8.499871 9.723399 10.000129 9.113424 7.798557 31 32 33 34 35 31 C 0.000000 32 H 15.019490 0.000000 33 H 13.473372 4.165655 0.000000 34 H 10.054373 5.503376 6.095244 0.000000 35 H 9.750290 7.996207 7.080902 4.193559 0.000000 36 H 8.635089 6.873567 4.885098 3.976821 5.112950 37 H 6.625725 9.744620 9.783002 5.023284 7.460426 38 H 4.583575 11.783083 11.271177 6.934107 8.480146 39 H 2.675313 14.051461 13.161801 9.061795 9.805404 40 H 2.676104 13.192683 11.236110 8.498791 7.667743 41 H 4.596963 10.721267 8.930405 6.152228 5.856365 42 H 11.078725 5.192764 2.570625 4.779119 6.244016 43 H 11.362357 4.818307 3.516091 4.764090 7.313303 36 37 38 39 40 36 H 0.000000 37 H 5.550526 0.000000 38 H 6.589682 2.281469 0.000000 39 H 8.308703 4.709356 2.454494 0.000000 40 H 6.574538 6.322992 4.955788 4.301861 0.000000 41 H 4.177007 4.776346 4.295283 4.954933 2.476262 42 H 2.490873 7.495607 8.826685 10.686474 8.975611 43 H 3.212375 6.972727 8.508909 10.577118 9.566449 41 42 43 41 H 0.000000 42 H 6.636490 0.000000 43 H 7.195949 1.776709 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251419 0.0643055 0.0619309 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.2913242382 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2571914009 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.003190 -0.000143 -0.000100 Rot= 1.000000 -0.000019 0.000055 -0.000037 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1806 1314. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1806 1314. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31189803 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000036958 0.000098753 -0.000034607 2 9 0.000405036 0.000173880 0.000046763 3 9 0.000526710 0.000100207 -0.000098477 4 8 -0.000113948 0.000004782 0.000257933 5 1 0.000084592 -0.000035336 -0.000125415 6 7 -0.000019123 -0.000066603 0.000535950 7 7 0.000099772 -0.000117986 -0.000348166 8 7 -0.000047434 0.000328786 0.000482603 9 7 0.000055545 -0.000039258 -0.000259014 10 7 0.000030734 0.000076702 -0.000051974 11 6 -0.000125101 -0.000114501 -0.000260320 12 6 0.000120645 0.000156054 -0.000537685 13 6 0.000310734 -0.000119190 -0.000076018 14 6 -0.000169328 0.000176435 0.000060316 15 6 -0.000215818 -0.000068277 0.000085594 16 6 0.000404672 -0.000041140 0.000097120 17 6 -0.000751517 -0.000065270 -0.000228057 18 6 0.000118913 -0.000078422 0.000156748 19 6 0.000180083 -0.000179588 -0.000271328 20 6 -0.000684123 0.000104563 0.000222695 21 6 0.000114805 -0.000045778 -0.000179347 22 6 0.000070911 0.000229359 0.000095499 23 6 0.000002336 -0.000180136 0.000089646 24 6 -0.000148527 -0.000095880 0.000051554 25 6 -0.000016485 -0.000201512 -0.000018509 26 6 -0.000065312 -0.000012063 0.000156107 27 6 0.000017061 -0.000215799 -0.000146305 28 6 0.000006190 0.000263552 0.000117627 29 6 0.000090942 -0.000104644 -0.000262696 30 6 -0.000004319 0.000395837 0.000155693 31 6 -0.000038394 -0.000240275 -0.000025849 32 1 -0.000002762 -0.000007920 0.000018842 33 1 -0.000028950 -0.000003708 0.000031179 34 1 -0.000028969 0.000019218 0.000099898 35 1 -0.000056644 -0.000012327 0.000034079 36 1 0.000022206 -0.000049098 -0.000005981 37 1 -0.000014812 0.000048600 0.000078915 38 1 0.000008081 0.000005453 0.000000802 39 1 -0.000002892 -0.000015579 0.000004110 40 1 0.000002381 0.000035482 0.000004530 41 1 -0.000011684 -0.000027744 0.000034567 42 1 0.000041887 -0.000073843 -0.000002314 43 1 -0.000131137 -0.000005786 0.000013291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000751517 RMS 0.000185508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000536418 RMS 0.000093018 Search for a local minimum. Step number 7 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 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= -5.91D-06 DEPred=-7.41D-06 R= 7.97D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 5.0454D-01 6.2903D-02 Trust test= 7.97D-01 RLast= 2.10D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00238 0.00955 0.01089 0.01102 0.01119 Eigenvalues --- 0.01446 0.01577 0.01612 0.01648 0.01669 Eigenvalues --- 0.01787 0.01811 0.01857 0.01990 0.02094 Eigenvalues --- 0.02104 0.02114 0.02152 0.02155 0.02158 Eigenvalues --- 0.02187 0.02188 0.02212 0.02213 0.02217 Eigenvalues --- 0.02252 0.02381 0.02395 0.02468 0.02503 Eigenvalues --- 0.02531 0.02549 0.02564 0.02728 0.02923 Eigenvalues --- 0.03880 0.04605 0.05038 0.05603 0.06145 Eigenvalues --- 0.06578 0.09162 0.09191 0.10810 0.12525 Eigenvalues --- 0.12849 0.15720 0.15827 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16141 Eigenvalues --- 0.16336 0.17478 0.17872 0.20467 0.20865 Eigenvalues --- 0.21911 0.22377 0.22912 0.23208 0.23285 Eigenvalues --- 0.23779 0.24124 0.24243 0.24522 0.24656 Eigenvalues --- 0.24879 0.24976 0.24999 0.25583 0.26033 Eigenvalues --- 0.28111 0.29863 0.30530 0.30697 0.32013 Eigenvalues --- 0.32505 0.33271 0.33826 0.34533 0.34943 Eigenvalues --- 0.34976 0.35099 0.35228 0.35314 0.35385 Eigenvalues --- 0.35403 0.35425 0.35438 0.35644 0.35733 Eigenvalues --- 0.35909 0.35928 0.36138 0.37207 0.40344 Eigenvalues --- 0.41631 0.41962 0.42534 0.45764 0.46242 Eigenvalues --- 0.46807 0.47116 0.47967 0.48998 0.49216 Eigenvalues --- 0.50024 0.50359 0.51310 0.52434 0.54015 Eigenvalues --- 0.54542 0.56314 0.56709 0.57910 0.61171 Eigenvalues --- 0.62761 0.64428 1.28324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.57284015D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26433 0.09813 -0.17237 -0.39613 0.05463 RFO-DIIS coefs: 0.01477 0.13665 Iteration 1 RMS(Cart)= 0.00340100 RMS(Int)= 0.00000550 Iteration 2 RMS(Cart)= 0.00000610 RMS(Int)= 0.00000390 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29242 0.00005 -0.00024 0.00020 -0.00004 3.29238 R2 3.23991 0.00003 0.00052 -0.00029 0.00023 3.24014 R3 2.53840 -0.00044 -0.00078 0.00009 -0.00070 2.53770 R4 2.54956 0.00054 0.00103 -0.00004 0.00099 2.55055 R5 1.84771 0.00014 0.00166 -0.00103 0.00063 1.84834 R6 2.60095 0.00002 -0.00047 0.00018 -0.00029 2.60066 R7 2.56013 -0.00005 -0.00087 0.00056 -0.00032 2.55981 R8 2.50030 -0.00024 -0.00123 0.00056 -0.00067 2.49963 R9 2.55900 0.00036 0.00009 0.00037 0.00047 2.55947 R10 2.49658 -0.00005 0.00030 -0.00027 0.00003 2.49661 R11 2.53242 0.00023 0.00090 -0.00035 0.00056 2.53298 R12 2.74626 0.00007 -0.00068 0.00049 -0.00019 2.74607 R13 2.45999 -0.00016 -0.00048 0.00016 -0.00032 2.45967 R14 2.60168 0.00022 -0.00080 0.00088 0.00007 2.60175 R15 2.19178 -0.00002 -0.00030 0.00019 -0.00011 2.19167 R16 2.04135 -0.00001 0.00027 -0.00021 0.00006 2.04141 R17 2.04019 -0.00001 0.00036 -0.00028 0.00008 2.04027 R18 2.86720 0.00024 -0.00002 0.00046 0.00045 2.86765 R19 2.05334 -0.00005 0.00034 -0.00030 0.00004 2.05338 R20 2.06561 -0.00007 0.00089 -0.00078 0.00011 2.06572 R21 2.96498 -0.00000 0.00081 -0.00025 0.00057 2.96554 R22 2.77785 -0.00011 0.00014 -0.00053 -0.00039 2.77746 R23 2.79834 -0.00014 -0.00017 -0.00043 -0.00060 2.79774 R24 2.77783 0.00001 0.00000 -0.00032 -0.00033 2.77750 R25 2.99476 -0.00007 0.00097 -0.00033 0.00064 2.99540 R26 2.54335 0.00023 0.00022 0.00019 0.00042 2.54376 R27 2.04477 -0.00001 0.00018 -0.00015 0.00003 2.04480 R28 2.73994 -0.00005 -0.00078 0.00009 -0.00068 2.73926 R29 2.55055 0.00005 0.00011 0.00031 0.00042 2.55097 R30 2.05660 0.00005 0.00039 -0.00014 0.00025 2.05685 R31 2.52499 -0.00022 0.00000 0.00008 0.00008 2.52507 R32 2.79114 0.00001 -0.00010 0.00010 -0.00001 2.79113 R33 2.05057 -0.00002 0.00048 -0.00040 0.00008 2.05065 R34 2.58402 -0.00005 0.00006 -0.00008 -0.00003 2.58400 R35 2.04107 0.00001 0.00036 -0.00023 0.00013 2.04120 R36 2.78921 -0.00004 -0.00013 -0.00000 -0.00013 2.78907 R37 2.64650 0.00004 -0.00050 0.00040 -0.00010 2.64640 R38 2.64491 0.00025 -0.00058 0.00080 0.00022 2.64512 R39 2.61856 -0.00019 0.00021 -0.00045 -0.00024 2.61832 R40 2.04911 -0.00001 0.00060 -0.00043 0.00017 2.04928 R41 2.64469 0.00016 -0.00046 0.00059 0.00012 2.64482 R42 2.04834 0.00001 0.00041 -0.00026 0.00015 2.04849 R43 2.64359 0.00010 -0.00035 0.00038 0.00003 2.64362 R44 2.71287 -0.00013 0.00056 -0.00062 -0.00006 2.71281 R45 2.61978 -0.00023 0.00031 -0.00057 -0.00026 2.61952 R46 2.04848 0.00004 0.00036 -0.00017 0.00018 2.04866 R47 2.04733 -0.00004 0.00037 -0.00035 0.00002 2.04735 A1 1.55374 0.00013 -0.00094 0.00105 0.00011 1.55385 A2 1.86497 -0.00003 0.00023 -0.00078 -0.00054 1.86443 A3 1.79311 0.00031 -0.00023 0.00090 0.00067 1.79377 A4 1.79312 0.00015 -0.00043 0.00067 0.00024 1.79336 A5 1.91037 -0.00021 -0.00059 0.00020 -0.00040 1.90997 A6 2.09718 0.00016 0.00002 -0.00005 -0.00003 2.09715 A7 2.27540 0.00005 0.00057 -0.00012 0.00045 2.27586 A8 1.94972 0.00003 0.00022 -0.00006 0.00016 1.94988 A9 2.00128 -0.00020 0.00069 -0.00107 -0.00038 2.00090 A10 2.15823 0.00012 -0.00075 0.00092 0.00016 2.15840 A11 2.12367 0.00008 0.00007 0.00015 0.00022 2.12389 A12 1.92687 -0.00005 0.00057 -0.00070 -0.00013 1.92674 A13 2.21198 0.00006 -0.00099 0.00096 -0.00003 2.21195 A14 2.14433 -0.00001 0.00042 -0.00026 0.00016 2.14449 A15 1.92610 0.00018 0.00015 0.00002 0.00017 1.92627 A16 1.88783 -0.00012 -0.00053 0.00047 -0.00005 1.88777 A17 1.90534 0.00005 -0.00046 0.00056 0.00010 1.90544 A18 1.95953 -0.00002 -0.00060 0.00059 -0.00001 1.95952 A19 1.87861 -0.00011 0.00055 -0.00104 -0.00048 1.87813 A20 1.90591 0.00003 0.00090 -0.00061 0.00029 1.90620 A21 1.97701 0.00002 -0.00109 0.00060 -0.00048 1.97653 A22 2.00825 -0.00010 0.00144 -0.00137 0.00006 2.00831 A23 2.00686 -0.00008 0.00015 -0.00015 0.00000 2.00686 A24 2.11386 0.00010 -0.00041 0.00044 0.00004 2.11389 A25 2.10754 0.00003 0.00045 0.00008 0.00053 2.10808 A26 2.03210 -0.00003 -0.00090 -0.00002 -0.00092 2.03118 A27 2.16880 0.00001 -0.00031 -0.00016 -0.00047 2.16833 A28 1.94672 0.00002 0.00114 -0.00017 0.00097 1.94769 A29 2.07336 -0.00005 0.00014 -0.00020 -0.00006 2.07330 A30 2.09206 0.00005 -0.00063 0.00074 0.00010 2.09216 A31 2.09799 0.00005 -0.00072 0.00060 -0.00012 2.09787 A32 2.08182 -0.00002 0.00090 -0.00062 0.00028 2.08210 A33 2.10324 -0.00003 -0.00019 0.00002 -0.00017 2.10307 A34 2.10892 0.00013 -0.00014 0.00042 0.00027 2.10919 A35 2.07510 0.00003 -0.00031 0.00022 -0.00009 2.07501 A36 2.08341 -0.00016 0.00020 -0.00041 -0.00021 2.08320 A37 2.03151 0.00006 0.00197 -0.00053 0.00144 2.03295 A38 2.06516 -0.00006 -0.00094 0.00016 -0.00076 2.06440 A39 2.17088 0.00001 -0.00117 0.00068 -0.00048 2.17041 A40 2.13300 0.00002 -0.00171 0.00036 -0.00137 2.13163 A41 2.06453 -0.00008 -0.00062 -0.00020 -0.00080 2.06373 A42 2.11729 0.00006 -0.00045 0.00016 -0.00027 2.11701 A43 2.09548 0.00001 0.00110 0.00008 0.00118 2.09666 A44 2.19319 -0.00006 0.00032 -0.00049 -0.00017 2.19302 A45 2.02879 0.00000 0.00102 -0.00089 0.00013 2.02892 A46 2.13247 -0.00011 0.00016 -0.00062 -0.00046 2.13201 A47 1.92968 0.00007 -0.00100 0.00100 -0.00001 1.92966 A48 1.94439 0.00004 -0.00058 0.00079 0.00021 1.94460 A49 1.99239 -0.00008 0.00067 -0.00076 -0.00009 1.99230 A50 2.19638 -0.00011 0.00019 -0.00039 -0.00020 2.19618 A51 2.09432 0.00019 -0.00086 0.00114 0.00028 2.09461 A52 1.93222 -0.00013 0.00071 -0.00092 -0.00021 1.93201 A53 2.10155 0.00016 0.00010 0.00055 0.00065 2.10219 A54 2.24937 -0.00003 -0.00082 0.00037 -0.00045 2.24892 A55 1.99665 0.00006 -0.00066 0.00070 0.00003 1.99668 A56 2.07778 0.00004 -0.00034 0.00033 -0.00000 2.07777 A57 2.20871 -0.00010 0.00100 -0.00102 -0.00002 2.20869 A58 2.11887 -0.00009 0.00085 -0.00086 -0.00001 2.11886 A59 2.08770 0.00003 -0.00035 0.00030 -0.00005 2.08765 A60 2.07661 0.00006 -0.00050 0.00056 0.00006 2.07667 A61 2.10775 -0.00002 0.00031 -0.00032 -0.00001 2.10775 A62 2.10220 0.00001 -0.00064 0.00048 -0.00016 2.10204 A63 2.07317 0.00001 0.00032 -0.00016 0.00016 2.07333 A64 2.08887 -0.00002 0.00064 -0.00050 0.00014 2.08901 A65 2.09937 0.00000 0.00058 -0.00043 0.00015 2.09952 A66 2.09492 0.00002 -0.00122 0.00093 -0.00028 2.09464 A67 2.09641 0.00004 -0.00136 0.00108 -0.00028 2.09614 A68 2.09277 -0.00008 0.00055 -0.00050 0.00005 2.09282 A69 2.09399 0.00004 0.00081 -0.00058 0.00023 2.09422 A70 2.08886 0.00000 0.00106 -0.00076 0.00030 2.08916 A71 2.09486 0.00000 -0.00128 0.00092 -0.00036 2.09450 A72 2.09947 -0.00000 0.00023 -0.00017 0.00006 2.09953 A73 2.10783 -0.00006 -0.00016 -0.00005 -0.00021 2.10762 A74 2.07939 0.00003 -0.00086 0.00072 -0.00014 2.07925 A75 2.09597 0.00003 0.00102 -0.00067 0.00035 2.09632 A76 3.13897 0.00021 -0.00035 0.00175 0.00140 3.14037 A77 3.14166 -0.00000 0.00002 -0.00020 -0.00017 3.14149 D1 0.00829 -0.00005 0.00001 -0.00111 -0.00109 0.00719 D2 3.13493 -0.00004 0.00032 -0.00162 -0.00130 3.13363 D3 -0.00930 0.00005 0.00001 0.00112 0.00113 -0.00817 D4 3.12263 0.00002 -0.00086 0.00106 0.00020 3.12283 D5 -0.85781 0.00000 -0.00233 0.00109 -0.00124 -0.85905 D6 1.67821 0.00008 -0.00256 0.00079 -0.00178 1.67644 D7 2.90265 0.00002 -0.00185 0.00032 -0.00152 2.90113 D8 -0.00751 -0.00002 0.00014 -0.00088 -0.00074 -0.00824 D9 3.13416 0.00001 0.00001 0.00027 0.00028 3.13444 D10 0.00683 0.00000 0.00008 0.00015 0.00023 0.00706 D11 -3.13197 0.00001 0.00319 -0.00195 0.00124 -3.13073 D12 -0.00039 -0.00003 0.00033 -0.00105 -0.00072 -0.00111 D13 3.12043 0.00000 0.00028 0.00031 0.00060 3.12103 D14 0.00500 0.00003 -0.00029 0.00121 0.00091 0.00592 D15 -3.13667 0.00000 -0.00016 0.00008 -0.00008 -3.13674 D16 -0.00430 0.00002 -0.00027 0.00059 0.00032 -0.00398 D17 3.13463 0.00001 -0.00324 0.00259 -0.00065 3.13398 D18 -3.12232 -0.00002 -0.00021 -0.00096 -0.00117 -3.12349 D19 0.01661 -0.00003 -0.00318 0.00104 -0.00214 0.01448 D20 -0.82446 -0.00005 -0.00060 -0.00195 -0.00256 -0.82702 D21 -2.97429 -0.00006 0.00040 -0.00301 -0.00262 -2.97690 D22 1.23689 -0.00006 -0.00012 -0.00287 -0.00299 1.23390 D23 2.29142 -0.00002 -0.00067 -0.00027 -0.00094 2.29048 D24 0.14159 -0.00003 0.00033 -0.00133 -0.00100 0.14060 D25 -1.93042 -0.00002 -0.00019 -0.00118 -0.00137 -1.93178 D26 -0.00480 0.00004 -0.00004 0.00076 0.00073 -0.00407 D27 -3.13240 0.00003 -0.00034 0.00126 0.00092 -3.13148 D28 -0.00268 0.00000 0.00005 0.00013 0.00018 -0.00250 D29 -3.13430 -0.00002 0.00028 -0.00084 -0.00057 -3.13487 D30 1.16825 0.00012 0.00243 -0.00046 0.00197 1.17023 D31 -1.32698 0.00011 0.00200 0.00055 0.00255 -1.32444 D32 -2.63175 0.00006 0.00175 0.00028 0.00203 -2.62973 D33 -3.00744 0.00008 0.00145 0.00056 0.00201 -3.00543 D34 0.78051 0.00007 0.00102 0.00157 0.00259 0.78310 D35 -0.52426 0.00002 0.00077 0.00130 0.00207 -0.52219 D36 -0.90942 0.00003 0.00257 -0.00053 0.00204 -0.90737 D37 2.87853 0.00002 0.00214 0.00049 0.00262 2.88115 D38 1.57376 -0.00003 0.00189 0.00022 0.00210 1.57586 D39 -0.02898 0.00001 -0.00093 0.00065 -0.00028 -0.02926 D40 -2.58733 -0.00000 -0.00115 0.00139 0.00025 -2.58709 D41 2.45557 0.00006 -0.00135 0.00030 -0.00105 2.45451 D42 -0.10279 0.00005 -0.00157 0.00105 -0.00053 -0.10332 D43 0.07622 -0.00001 -0.00153 0.00094 -0.00058 0.07564 D44 2.67164 -0.00001 -0.00003 -0.00010 -0.00013 2.67151 D45 -2.39650 0.00001 -0.00040 -0.00008 -0.00048 -2.39698 D46 0.19892 0.00001 0.00109 -0.00112 -0.00002 0.19889 D47 -2.91623 0.00002 0.00326 0.00081 0.00407 -2.91217 D48 0.24294 0.00003 0.00400 0.00072 0.00472 0.24766 D49 -0.28596 0.00002 0.00307 0.00016 0.00322 -0.28273 D50 2.87322 0.00003 0.00382 0.00006 0.00388 2.87710 D51 2.26007 0.00008 0.00385 0.00100 0.00484 2.26491 D52 -0.86394 0.00009 0.00460 0.00090 0.00550 -0.85845 D53 0.08543 -0.00004 -0.00393 -0.00208 -0.00601 0.07942 D54 3.11213 -0.00004 -0.00331 -0.00162 -0.00494 3.10719 D55 -2.49734 -0.00004 -0.00358 -0.00141 -0.00499 -2.50233 D56 0.52936 -0.00004 -0.00296 -0.00095 -0.00392 0.52544 D57 1.24700 -0.00005 -0.00468 -0.00190 -0.00657 1.24042 D58 -2.00949 -0.00005 -0.00406 -0.00143 -0.00550 -2.01499 D59 -0.21800 0.00001 -0.00170 0.00043 -0.00127 -0.21927 D60 -2.55946 -0.00003 0.00031 -0.00140 -0.00108 -2.56054 D61 2.27794 0.00005 -0.00022 0.00099 0.00077 2.27872 D62 -0.06352 0.00001 0.00179 -0.00084 0.00096 -0.06256 D63 3.13462 -0.00001 0.00108 -0.00172 -0.00064 3.13398 D64 -0.19886 0.00000 -0.00049 -0.00033 -0.00081 -0.19968 D65 -0.02477 -0.00003 0.00033 -0.00163 -0.00129 -0.02607 D66 2.92493 -0.00001 -0.00123 -0.00024 -0.00147 2.92346 D67 -2.83707 0.00006 -0.00318 0.00238 -0.00080 -2.83787 D68 0.48514 0.00001 -0.00247 0.00056 -0.00190 0.48324 D69 0.49267 0.00003 -0.00166 0.00099 -0.00066 0.49201 D70 -2.46830 -0.00002 -0.00095 -0.00083 -0.00176 -2.47006 D71 -0.25396 -0.00010 0.00162 -0.00190 -0.00027 -0.25424 D72 2.69483 -0.00005 0.00091 -0.00003 0.00089 2.69572 D73 2.75588 0.00006 0.00147 0.00228 0.00375 2.75964 D74 -0.26727 0.00007 0.00086 0.00182 0.00268 -0.26459 D75 -0.06904 0.00001 0.00378 -0.00109 0.00269 -0.06635 D76 3.05680 0.00002 0.00412 -0.00165 0.00247 3.05927 D77 1.26101 -0.00003 0.00413 -0.00159 0.00255 1.26355 D78 -1.89634 -0.00003 0.00447 -0.00214 0.00233 -1.89401 D79 -2.68657 0.00002 0.00194 0.00033 0.00227 -2.68430 D80 0.43928 0.00002 0.00228 -0.00023 0.00205 0.44133 D81 0.00887 -0.00004 -0.00003 -0.00097 -0.00100 0.00787 D82 3.13961 -0.00002 -0.00030 0.00011 -0.00019 3.13943 D83 -3.12201 -0.00001 0.00093 -0.00090 0.00002 -3.12199 D84 0.00873 0.00002 0.00067 0.00017 0.00084 0.00957 D85 -2.95628 0.00002 0.00048 0.00051 0.00099 -2.95529 D86 0.18578 0.00002 0.00059 0.00047 0.00106 0.18684 D87 0.19661 -0.00001 0.00076 -0.00061 0.00015 0.19675 D88 -2.94452 -0.00001 0.00087 -0.00065 0.00022 -2.94430 D89 -3.13251 0.00000 0.00033 -0.00013 0.00020 -3.13231 D90 0.02127 0.00000 0.00076 -0.00038 0.00037 0.02165 D91 0.00862 0.00000 0.00022 -0.00009 0.00013 0.00875 D92 -3.12078 0.00000 0.00065 -0.00035 0.00030 -3.12048 D93 3.13441 -0.00000 -0.00039 0.00021 -0.00018 3.13423 D94 -0.00594 -0.00000 -0.00062 0.00025 -0.00037 -0.00630 D95 -0.00673 -0.00000 -0.00028 0.00017 -0.00011 -0.00684 D96 3.13611 -0.00000 -0.00051 0.00021 -0.00030 3.13581 D97 -0.00469 -0.00000 0.00002 -0.00003 -0.00001 -0.00470 D98 -3.14012 -0.00000 0.00011 -0.00010 0.00001 -3.14012 D99 3.12491 -0.00000 -0.00041 0.00023 -0.00018 3.12473 D100 -0.01052 -0.00000 -0.00032 0.00015 -0.00017 -0.01069 D101 -0.00123 -0.00000 -0.00019 0.00006 -0.00013 -0.00136 D102 -3.13941 -0.00000 -0.00008 -0.00009 -0.00017 -3.13957 D103 3.13422 -0.00000 -0.00028 0.00014 -0.00014 3.13408 D104 -0.00396 -0.00000 -0.00017 -0.00001 -0.00018 -0.00414 D105 0.00309 0.00000 0.00013 0.00002 0.00014 0.00324 D106 -3.14014 0.00000 0.00021 -0.00012 0.00009 -3.14005 D107 3.14127 0.00001 0.00001 0.00017 0.00018 3.14145 D108 -0.00196 0.00000 0.00010 0.00003 0.00013 -0.00184 D109 0.00094 -0.00000 0.00011 -0.00014 -0.00002 0.00092 D110 3.14128 0.00000 0.00034 -0.00018 0.00016 3.14144 D111 -3.13901 0.00000 0.00003 -0.00000 0.00003 -3.13898 D112 0.00133 0.00000 0.00026 -0.00004 0.00022 0.00155 Item Value Threshold Converged? Maximum Force 0.000536 0.000002 NO RMS Force 0.000093 0.000001 NO Maximum Displacement 0.020032 0.000006 NO RMS Displacement 0.003401 0.000004 NO Predicted change in Energy=-5.683779D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702594 5.252686 7.296464 2 9 0 -1.107050 8.023165 3.918479 3 9 0 3.904361 9.705464 3.985346 4 8 0 3.118662 5.636020 4.846227 5 1 0 3.290059 5.420514 3.907686 6 7 0 5.260715 7.454505 0.930483 7 7 0 4.371587 6.041213 2.442048 8 7 0 4.972507 7.082370 3.066005 9 7 0 2.058197 7.508731 8.466516 10 7 0 -0.514010 9.403321 15.383044 11 6 0 4.568607 6.313814 1.164430 12 6 0 5.491763 7.911782 2.149980 13 6 0 4.955993 7.172458 4.516274 14 6 0 3.555029 6.926023 5.044816 15 6 0 2.442725 8.027941 4.938741 16 6 0 1.079916 7.556756 4.603161 17 6 0 0.130859 8.437118 4.234053 18 6 0 0.372250 9.856057 4.405935 19 6 0 1.660316 10.257370 4.360080 20 6 0 2.677043 9.395408 4.453553 21 6 0 3.103347 7.548258 6.297423 22 6 0 2.322591 6.879724 7.358091 23 6 0 1.047245 5.474097 8.865338 24 6 0 1.334950 6.724851 9.337143 25 6 0 0.939008 7.283627 10.644554 26 6 0 0.400813 6.473004 11.651725 27 6 0 0.023388 7.013408 12.870445 28 6 0 0.186418 8.384157 13.101268 29 6 0 0.729551 9.203504 12.105917 30 6 0 1.101488 8.652118 10.889707 31 6 0 -0.200734 8.948585 14.363158 32 1 0 4.200244 5.665793 0.382538 33 1 0 6.015520 8.819106 2.410971 34 1 0 0.852055 6.501363 4.674478 35 1 0 -0.455906 10.484796 4.727711 36 1 0 3.742463 8.324574 6.705383 37 1 0 0.485787 4.683151 9.340631 38 1 0 0.282795 5.406579 11.494231 39 1 0 -0.391142 6.378602 13.645219 40 1 0 0.856488 10.264837 12.286862 41 1 0 1.522657 9.280524 10.114142 42 1 0 5.336893 8.149974 4.799253 43 1 0 5.606957 6.398647 4.931490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.194269 0.000000 3 F 5.969801 5.286667 0.000000 4 O 2.855845 4.941237 4.233062 0.000000 5 H 3.745935 5.109645 4.329457 0.978101 0.000000 6 N 7.618001 7.056906 4.029727 4.819578 4.109056 7 N 5.595592 6.010279 4.003350 2.741182 1.924335 8 N 5.651270 6.210702 2.977709 2.949213 2.510144 9 N 2.566168 5.564897 5.321170 4.211665 5.163436 10 N 9.355955 11.562560 12.227871 11.764921 12.728611 11 C 6.851414 6.536035 4.461175 4.014646 3.155650 12 C 6.922058 6.832593 3.017566 4.252111 3.760777 13 C 4.690372 6.151549 2.793552 2.417704 2.492995 14 C 3.361769 4.920095 2.994964 1.376212 1.905211 15 C 3.716005 3.693489 2.420626 2.487315 2.929117 16 C 3.598659 2.338621 3.602241 2.811546 3.151499 17 C 4.689277 1.342894 3.988719 4.140999 4.380292 18 C 5.596070 2.405293 3.560251 5.054240 5.332533 19 C 5.802672 3.583992 2.341104 4.870317 5.124051 20 C 5.117992 4.060630 1.349690 3.805551 4.058761 21 C 2.868771 4.859255 3.262034 2.400595 3.205153 22 C 1.742254 4.990073 4.675705 2.913759 3.869185 23 C 1.714606 5.967424 7.062713 4.524405 5.441636 24 C 2.542992 6.083659 6.642866 4.953333 5.916313 25 C 3.989674 7.069184 7.681385 6.409844 7.374553 26 C 4.706603 8.029927 9.027570 7.375774 8.332204 27 C 6.081870 9.079383 10.062510 8.710108 9.671582 28 C 6.767618 9.280463 9.933227 9.181286 10.145823 29 C 6.299732 8.473514 8.733560 8.434328 9.384999 30 C 4.982858 7.339704 7.525679 7.049077 7.998858 31 C 8.198811 10.524692 11.185869 10.609592 11.573670 32 H 7.362831 6.799077 5.420952 4.592954 3.649009 33 H 7.428912 7.323736 2.778719 4.945129 4.606379 34 H 3.026123 2.593358 4.478588 2.432247 2.774900 35 H 6.215512 2.671792 4.491146 6.025131 6.352294 36 H 3.734560 5.601380 3.054779 3.327748 4.057752 37 H 2.446141 6.564492 8.098726 5.295248 6.158290 38 H 4.434046 8.134508 9.379740 7.231234 8.160852 39 H 6.779242 9.890732 11.082983 9.502232 10.454125 40 H 7.123316 8.883153 8.861016 9.050216 9.979996 41 H 4.918859 6.847084 6.589024 6.601558 7.519541 42 H 5.276217 6.505094 2.265865 3.353016 3.526241 43 H 4.706419 6.981629 3.837846 2.603936 2.715315 6 7 8 9 10 6 N 0.000000 7 N 2.252282 0.000000 8 N 2.186779 1.354413 0.000000 9 N 8.188459 6.618127 6.151464 0.000000 10 N 15.685084 14.235246 13.682037 7.618666 0.000000 11 C 1.354592 1.321150 2.090407 7.813479 15.412561 12 C 1.322747 2.199802 1.340393 7.200726 14.608490 13 C 3.609751 2.433857 1.453158 4.910674 12.368686 14 C 4.485130 2.867762 2.439135 3.779959 11.383016 15 C 4.933156 3.728415 3.286494 3.586452 10.941546 16 C 5.565797 4.219287 4.211906 3.985581 11.052434 17 C 6.180171 5.189934 5.161514 4.742392 11.209345 18 C 6.460906 5.865543 5.536345 4.984042 11.022130 19 C 5.707983 5.367106 4.767166 4.957433 11.267778 20 C 4.780637 4.262425 3.541835 4.477320 11.385809 21 C 5.785073 4.329381 3.762031 2.408083 9.953644 22 C 7.090634 5.391565 5.048279 1.301599 8.877765 23 C 9.199852 7.254759 7.185158 2.306690 7.768964 24 C 9.306770 7.565109 7.258568 1.376788 6.866278 25 C 10.633416 8.978157 8.587434 2.459087 5.390515 26 C 11.812155 10.038508 9.746091 3.737005 4.831811 27 C 13.045568 11.340346 10.982967 4.876513 3.509079 28 C 13.218954 11.688627 11.194097 5.074530 2.595341 29 C 12.185268 10.800689 10.208913 4.228805 3.510831 30 C 10.859079 9.427265 8.869003 2.845080 4.833655 31 C 14.577258 13.094724 12.564667 6.476599 1.159782 32 H 2.150426 2.100447 3.131146 8.563614 16.161946 33 H 2.150282 3.228030 2.129132 7.351675 14.534468 34 H 5.861933 4.193160 4.461264 4.104769 11.178591 35 H 7.502090 6.947976 6.618567 5.399661 10.710233 36 H 6.034201 4.877045 4.037469 2.569813 9.725382 37 H 10.060364 8.033319 8.078232 3.349695 7.732423 38 H 11.856073 9.953040 9.789621 4.091229 5.633091 39 H 13.955843 12.178196 11.882079 5.839128 3.490566 40 H 12.500501 11.274541 10.587441 4.861611 3.493826 41 H 10.082015 8.801737 8.149208 2.478048 5.650170 42 H 3.931522 3.306827 2.068020 4.960832 12.158148 43 H 4.152442 2.802003 2.085675 5.130535 12.479154 11 12 13 14 15 11 C 0.000000 12 C 2.092135 0.000000 13 C 3.481694 2.536335 0.000000 14 C 4.057035 3.619770 1.517494 0.000000 15 C 4.658651 4.133681 2.688280 1.569298 0.000000 16 C 5.053785 5.060488 3.896050 2.592116 1.480499 17 C 5.798673 5.775693 4.996091 3.829580 2.451272 18 C 6.376853 5.922749 5.312681 4.373025 2.812962 19 C 5.849955 5.006627 4.516920 3.893158 2.432564 20 C 4.888003 3.928135 3.184188 2.686692 1.469788 21 C 5.478911 4.799788 2.597310 1.469769 1.585098 22 C 6.612586 6.183301 3.885412 2.621505 2.680688 23 C 8.509354 8.413803 6.089097 4.795150 4.887499 24 C 8.798792 8.387086 6.045915 4.836662 4.719232 25 C 10.197416 9.658155 7.328325 6.191003 5.947392 26 C 11.286240 10.875247 8.494325 7.335227 7.186890 27 C 12.576933 12.068080 9.702992 8.586070 8.354304 28 C 12.883245 12.177871 9.895413 8.853255 8.476123 29 C 11.950096 11.111611 8.921359 7.939106 7.462260 30 C 10.586293 9.808437 7.593896 6.569781 6.132089 31 C 14.279183 13.514481 11.256447 10.248318 9.831333 32 H 1.080267 3.136294 4.464187 4.872506 5.424722 33 H 3.150224 1.079664 2.875126 4.071231 4.447520 34 H 5.115503 5.467108 4.161455 2.761079 2.220475 35 H 7.439072 6.974228 6.348617 5.371501 3.805618 36 H 5.952129 4.897157 2.755400 2.179120 2.213218 37 H 9.283251 9.337522 7.032341 5.736266 5.864628 38 H 11.220342 10.987467 8.581900 7.389938 7.383176 39 H 13.430317 13.003835 10.609416 9.478337 9.303434 40 H 12.373314 11.392059 9.314010 8.418850 7.843133 41 H 9.908407 9.003063 6.896947 5.947460 5.403727 42 H 4.144115 2.664464 1.086600 2.175637 2.900096 43 H 3.908467 3.168540 1.093134 2.121645 3.559075 16 17 18 19 20 16 C 0.000000 17 C 1.346101 0.000000 18 C 2.413809 1.449552 0.000000 19 C 2.772954 2.380848 1.349914 0.000000 20 C 2.440049 2.729387 2.350858 1.336207 0.000000 21 C 2.639104 3.726024 4.045065 3.629728 2.644533 22 C 3.097137 4.121745 4.623593 4.564556 3.858839 23 C 4.743911 5.573873 6.288359 6.599463 6.123460 24 C 4.813283 5.515725 5.920139 6.111932 5.725604 25 C 6.049206 6.563397 6.771926 6.989853 6.768226 26 C 7.163655 7.678051 7.996707 8.311188 8.095390 27 C 8.352213 8.753615 8.935898 9.253601 9.141109 28 C 8.584915 8.867548 8.820988 9.060335 9.055872 29 C 7.689336 7.931710 7.735839 7.872417 7.898622 30 C 6.381297 6.729494 6.634799 6.747233 6.667753 31 C 9.941569 10.147430 10.014894 10.258557 10.328675 32 H 5.579054 6.250944 6.956980 6.584426 5.727420 33 H 5.546117 6.172421 6.074673 4.983517 3.955970 34 H 1.082063 2.112166 3.399456 3.854831 3.428540 35 H 3.308728 2.186544 1.088437 2.159923 3.328257 36 H 3.478224 4.377650 4.357893 3.683949 2.711557 37 H 5.572631 6.347865 7.150040 7.566857 7.133758 38 H 7.262611 7.868764 8.369576 8.736353 8.438858 39 H 9.236389 9.647799 9.901506 10.269719 10.148970 40 H 8.150024 8.289441 7.906364 7.967437 8.088946 41 H 5.791227 6.101138 5.851350 5.838014 5.778241 42 H 4.302582 5.244491 5.264323 4.260424 2.957265 43 H 4.684348 5.884677 6.295399 5.549075 4.218222 21 22 23 24 25 21 C 0.000000 22 C 1.477002 0.000000 23 C 3.888944 2.423652 0.000000 24 C 3.611804 2.217221 1.367392 0.000000 25 C 4.863326 3.588632 2.540024 1.475915 0.000000 26 C 6.093308 4.721646 3.029792 2.508650 1.400412 27 C 7.278518 5.974131 4.411195 3.779904 2.421975 28 C 7.449799 6.309567 5.210813 4.270955 2.795175 29 C 6.489480 5.520831 4.950834 3.765147 2.421855 30 C 5.129817 4.135793 3.768399 2.485823 1.399739 31 C 8.828020 7.727763 6.622352 5.706500 4.230734 32 H 6.303390 7.325132 9.051853 9.461314 10.888619 33 H 5.019992 6.470930 8.805209 8.617744 9.793905 34 H 2.966186 3.083410 4.319338 4.692929 6.021737 35 H 4.873965 5.256947 6.669822 6.212183 6.870394 36 H 1.085157 2.128298 4.478261 3.909142 4.945705 37 H 4.931691 3.482707 1.080155 2.211251 2.944164 38 H 6.288809 4.841341 2.738617 2.738230 2.162378 39 H 8.220076 6.866109 5.072903 4.653902 3.404755 40 H 6.949931 6.156397 5.890195 4.632630 3.404643 41 H 4.479584 3.741597 4.034156 2.677765 2.146993 42 H 2.755957 4.152975 6.488023 6.216025 7.366104 43 H 3.074970 4.111799 6.092695 6.145424 7.430480 26 27 28 29 30 26 C 0.000000 27 C 1.385555 0.000000 28 C 2.408246 1.399576 0.000000 29 C 2.787470 2.424807 1.398944 0.000000 30 C 2.412499 2.787650 2.408352 1.386192 0.000000 31 C 3.720515 2.454249 1.435560 2.454700 3.721362 32 H 11.919808 13.236691 13.611260 12.727872 11.354340 33 H 11.064387 12.188798 12.184009 11.049037 9.801254 34 H 6.991881 8.253651 8.660184 7.908404 6.581569 35 H 8.048006 8.864783 8.656889 7.581883 6.614710 36 H 6.249898 7.318378 7.318220 6.246272 4.958891 37 H 2.924372 4.254821 5.284834 5.304698 4.304815 38 H 1.084434 2.131468 3.384942 3.871743 3.401358 39 H 2.147120 1.084015 2.156782 3.406680 3.871649 40 H 3.871567 3.406819 2.156202 1.084104 2.147773 41 H 3.391881 3.871024 3.392923 2.145254 1.083410 42 H 8.610080 9.729812 9.772701 8.702003 7.435350 43 H 8.501236 9.725285 10.003488 9.117495 7.802418 31 32 33 34 35 31 C 0.000000 32 H 15.020089 0.000000 33 H 13.472690 4.165712 0.000000 34 H 10.048273 5.507204 6.095636 0.000000 35 H 9.760477 7.986429 7.072564 4.193010 0.000000 36 H 8.635954 6.874377 4.883987 3.975316 5.118989 37 H 6.625030 9.747318 9.782856 5.021258 7.471607 38 H 4.583705 11.784877 11.270098 6.930487 8.492336 39 H 2.675164 14.053029 13.160916 9.057307 9.817687 40 H 2.676050 13.192605 11.235612 8.491887 7.675384 41 H 4.597216 10.721002 8.929590 6.145193 5.863329 42 H 11.080224 5.193313 2.571414 4.779881 6.246041 43 H 11.366082 4.817560 3.518318 4.762951 7.314126 36 37 38 39 40 36 H 0.000000 37 H 5.550715 0.000000 38 H 6.589163 2.280910 0.000000 39 H 8.308719 4.708826 2.454744 0.000000 40 H 6.576197 6.322414 4.955811 4.301690 0.000000 41 H 4.178638 4.775904 4.295271 4.955025 2.476563 42 H 2.491189 7.495078 8.825693 10.686405 8.978360 43 H 3.214379 6.972075 8.508847 10.578595 9.571618 41 42 43 41 H 0.000000 42 H 6.638869 0.000000 43 H 7.200459 1.776954 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252225 0.0643065 0.0619270 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3196154583 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2854828170 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000806 0.000892 -0.000584 Rot= 1.000000 -0.000022 0.000046 0.000029 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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= 36456588. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1919 75. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2253 2162. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31190413 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000016056 -0.000033556 0.000046840 2 9 0.000182907 0.000055573 0.000014822 3 9 0.000232060 0.000075106 -0.000014447 4 8 -0.000082703 -0.000092192 -0.000205272 5 1 0.000035505 -0.000046089 0.000173469 6 7 -0.000012362 0.000084767 0.000095348 7 7 -0.000022606 -0.000036893 -0.000140790 8 7 0.000003462 0.000190417 0.000138531 9 7 0.000064064 0.000064125 -0.000085228 10 7 -0.000017646 0.000078761 0.000088562 11 6 -0.000030109 -0.000219526 -0.000045061 12 6 0.000033042 0.000135027 -0.000136583 13 6 0.000251656 -0.000058915 0.000007699 14 6 0.000047120 0.000205757 0.000064494 15 6 -0.000214837 -0.000097817 0.000173560 16 6 0.000260560 0.000087064 0.000074456 17 6 -0.000378946 -0.000061643 -0.000184094 18 6 -0.000043219 0.000026105 0.000156356 19 6 0.000193244 -0.000125788 -0.000257835 20 6 -0.000375788 0.000050817 0.000114477 21 6 0.000075341 0.000016230 -0.000200353 22 6 0.000026462 0.000139325 0.000002520 23 6 -0.000065148 -0.000116166 0.000019783 24 6 -0.000043086 -0.000106935 0.000039164 25 6 -0.000012258 -0.000083946 -0.000027454 26 6 -0.000042578 -0.000124385 0.000069667 27 6 -0.000047490 -0.000160015 0.000045716 28 6 0.000005964 0.000095273 0.000041923 29 6 0.000065890 0.000108608 -0.000111812 30 6 0.000007586 0.000218880 0.000075841 31 6 0.000031382 -0.000176661 -0.000190560 32 1 -0.000006029 0.000010538 0.000045922 33 1 -0.000013034 -0.000056542 0.000043999 34 1 -0.000007801 0.000029525 0.000062512 35 1 -0.000000889 -0.000034953 0.000033028 36 1 -0.000004566 -0.000050975 -0.000036882 37 1 0.000016409 0.000055631 0.000004005 38 1 0.000000121 0.000066597 0.000025140 39 1 0.000018359 -0.000004820 -0.000046818 40 1 0.000004674 -0.000019905 -0.000025000 41 1 -0.000027543 -0.000012408 0.000055351 42 1 0.000044348 -0.000114106 0.000005301 43 1 -0.000135462 0.000040106 -0.000010299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378946 RMS 0.000110022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234096 RMS 0.000057468 Search for a local minimum. Step number 8 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed 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= -6.10D-06 DEPred=-5.68D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 5.0454D-01 6.6303D-02 Trust test= 1.07D+00 RLast= 2.21D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00258 0.00887 0.01038 0.01089 0.01118 Eigenvalues --- 0.01446 0.01581 0.01596 0.01612 0.01669 Eigenvalues --- 0.01787 0.01835 0.01850 0.02023 0.02092 Eigenvalues --- 0.02102 0.02105 0.02152 0.02155 0.02158 Eigenvalues --- 0.02187 0.02188 0.02213 0.02214 0.02217 Eigenvalues --- 0.02249 0.02374 0.02395 0.02458 0.02481 Eigenvalues --- 0.02504 0.02555 0.02690 0.02712 0.02893 Eigenvalues --- 0.04077 0.04604 0.05087 0.05625 0.06072 Eigenvalues --- 0.06541 0.09171 0.09179 0.10928 0.12416 Eigenvalues --- 0.12866 0.15720 0.15850 0.15991 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16262 Eigenvalues --- 0.16700 0.17529 0.17886 0.20507 0.20914 Eigenvalues --- 0.22018 0.22817 0.22972 0.23190 0.23368 Eigenvalues --- 0.23834 0.24225 0.24358 0.24603 0.24753 Eigenvalues --- 0.24866 0.24999 0.25024 0.25570 0.26055 Eigenvalues --- 0.28342 0.30110 0.30611 0.30803 0.31195 Eigenvalues --- 0.32563 0.33397 0.33915 0.34541 0.34966 Eigenvalues --- 0.35025 0.35120 0.35219 0.35311 0.35384 Eigenvalues --- 0.35402 0.35428 0.35522 0.35653 0.35770 Eigenvalues --- 0.35906 0.35960 0.36874 0.37254 0.40152 Eigenvalues --- 0.41599 0.42033 0.42545 0.45817 0.46453 Eigenvalues --- 0.46742 0.47684 0.47965 0.48636 0.49203 Eigenvalues --- 0.50135 0.50891 0.52088 0.52797 0.54134 Eigenvalues --- 0.54762 0.56646 0.57418 0.58614 0.61422 Eigenvalues --- 0.62662 0.65098 1.29201 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-9.60411906D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.89380 -0.41624 -0.20739 -0.33499 -0.17861 RFO-DIIS coefs: 0.10847 0.11781 0.01716 Iteration 1 RMS(Cart)= 0.00500960 RMS(Int)= 0.00000886 Iteration 2 RMS(Cart)= 0.00001361 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29238 0.00009 -0.00013 0.00027 0.00014 3.29252 R2 3.24014 -0.00003 0.00053 -0.00038 0.00015 3.24028 R3 2.53770 -0.00019 -0.00128 0.00047 -0.00082 2.53688 R4 2.55055 0.00023 0.00174 -0.00055 0.00119 2.55173 R5 1.84834 -0.00015 0.00145 -0.00103 0.00042 1.84876 R6 2.60066 0.00015 -0.00049 0.00037 -0.00012 2.60054 R7 2.55981 0.00012 -0.00071 0.00055 -0.00016 2.55965 R8 2.49963 -0.00001 -0.00123 0.00056 -0.00068 2.49895 R9 2.55947 0.00014 0.00094 -0.00047 0.00047 2.55994 R10 2.49661 -0.00008 0.00011 -0.00014 -0.00003 2.49658 R11 2.53298 0.00004 0.00101 -0.00043 0.00058 2.53356 R12 2.74607 -0.00001 -0.00068 0.00033 -0.00035 2.74572 R13 2.45967 -0.00001 -0.00064 0.00034 -0.00030 2.45937 R14 2.60175 0.00017 -0.00011 0.00028 0.00017 2.60192 R15 2.19167 0.00011 -0.00027 0.00022 -0.00005 2.19162 R16 2.04141 -0.00004 0.00026 -0.00026 -0.00000 2.04140 R17 2.04027 -0.00004 0.00029 -0.00028 0.00001 2.04027 R18 2.86765 0.00009 0.00042 0.00005 0.00047 2.86812 R19 2.05338 -0.00009 0.00015 -0.00026 -0.00011 2.05326 R20 2.06572 -0.00011 0.00050 -0.00055 -0.00005 2.06568 R21 2.96554 0.00008 0.00055 0.00067 0.00122 2.96676 R22 2.77746 -0.00009 -0.00029 -0.00034 -0.00063 2.77683 R23 2.79774 -0.00014 -0.00064 -0.00034 -0.00098 2.79675 R24 2.77750 0.00002 -0.00007 -0.00032 -0.00040 2.77710 R25 2.99540 -0.00009 0.00105 -0.00041 0.00064 2.99604 R26 2.54376 0.00012 0.00060 -0.00009 0.00052 2.54428 R27 2.04480 -0.00002 0.00015 -0.00016 -0.00001 2.04479 R28 2.73926 0.00000 -0.00101 0.00011 -0.00089 2.73837 R29 2.55097 0.00009 0.00029 0.00040 0.00069 2.55166 R30 2.05685 -0.00001 0.00047 -0.00024 0.00024 2.05708 R31 2.52507 -0.00014 -0.00017 0.00029 0.00012 2.52519 R32 2.79113 0.00004 -0.00001 0.00008 0.00007 2.79120 R33 2.05065 -0.00005 0.00031 -0.00030 0.00001 2.05066 R34 2.58400 -0.00001 -0.00007 0.00007 -0.00000 2.58399 R35 2.04120 -0.00005 0.00035 -0.00031 0.00003 2.04123 R36 2.78907 0.00000 -0.00027 0.00017 -0.00010 2.78898 R37 2.64640 0.00008 -0.00034 0.00033 -0.00001 2.64638 R38 2.64512 0.00018 0.00011 0.00024 0.00035 2.64547 R39 2.61832 -0.00009 -0.00028 0.00002 -0.00026 2.61806 R40 2.04928 -0.00007 0.00048 -0.00043 0.00005 2.04933 R41 2.64482 0.00011 0.00002 0.00018 0.00020 2.64502 R42 2.04849 -0.00004 0.00037 -0.00029 0.00008 2.04857 R43 2.64362 0.00009 -0.00009 0.00020 0.00011 2.64373 R44 2.71281 -0.00013 0.00013 -0.00033 -0.00020 2.71261 R45 2.61952 -0.00013 -0.00028 -0.00006 -0.00034 2.61919 R46 2.04866 -0.00002 0.00040 -0.00028 0.00013 2.04879 R47 2.04735 -0.00006 0.00017 -0.00022 -0.00005 2.04729 A1 1.55385 0.00007 -0.00002 0.00012 0.00010 1.55395 A2 1.86443 0.00010 -0.00042 0.00044 0.00002 1.86444 A3 1.79377 0.00008 0.00154 -0.00096 0.00059 1.79436 A4 1.79336 0.00006 0.00065 -0.00052 0.00012 1.79348 A5 1.90997 -0.00003 -0.00081 0.00053 -0.00028 1.90970 A6 2.09715 -0.00003 -0.00007 -0.00036 -0.00043 2.09672 A7 2.27586 0.00006 0.00091 -0.00018 0.00073 2.27659 A8 1.94988 -0.00003 0.00042 -0.00035 0.00007 1.94996 A9 2.00090 -0.00007 -0.00101 0.00074 -0.00027 2.00063 A10 2.15840 0.00006 0.00032 -0.00012 0.00020 2.15860 A11 2.12389 0.00001 0.00069 -0.00063 0.00007 2.12395 A12 1.92674 -0.00004 -0.00037 0.00021 -0.00016 1.92658 A13 2.21195 0.00007 -0.00016 0.00031 0.00016 2.21211 A14 2.14449 -0.00004 0.00052 -0.00052 -0.00000 2.14449 A15 1.92627 -0.00009 -0.00040 -0.00017 -0.00058 1.92569 A16 1.88777 -0.00000 -0.00006 0.00039 0.00033 1.88811 A17 1.90544 0.00009 0.00000 0.00023 0.00023 1.90567 A18 1.95952 0.00007 -0.00003 0.00055 0.00052 1.96004 A19 1.87813 -0.00005 -0.00031 -0.00052 -0.00083 1.87730 A20 1.90620 -0.00002 0.00082 -0.00048 0.00034 1.90654 A21 1.97653 -0.00004 -0.00127 0.00036 -0.00090 1.97563 A22 2.00831 -0.00007 0.00001 -0.00017 -0.00015 2.00816 A23 2.00686 -0.00002 0.00064 -0.00038 0.00027 2.00713 A24 2.11389 0.00013 0.00050 0.00004 0.00054 2.11443 A25 2.10808 0.00005 0.00065 0.00008 0.00073 2.10880 A26 2.03118 0.00001 -0.00151 0.00023 -0.00127 2.02991 A27 2.16833 0.00002 -0.00058 0.00005 -0.00053 2.16780 A28 1.94769 -0.00003 0.00147 -0.00037 0.00109 1.94878 A29 2.07330 -0.00000 -0.00019 0.00022 0.00003 2.07333 A30 2.09216 0.00005 0.00013 0.00023 0.00036 2.09252 A31 2.09787 0.00010 -0.00037 0.00051 0.00014 2.09801 A32 2.08210 -0.00006 0.00064 -0.00045 0.00019 2.08229 A33 2.10307 -0.00005 -0.00029 -0.00005 -0.00034 2.10273 A34 2.10919 0.00005 0.00050 -0.00025 0.00025 2.10944 A35 2.07501 0.00006 -0.00019 0.00022 0.00003 2.07504 A36 2.08320 -0.00011 -0.00040 -0.00002 -0.00042 2.08278 A37 2.03295 -0.00002 0.00219 -0.00048 0.00171 2.03467 A38 2.06440 -0.00001 -0.00111 0.00018 -0.00093 2.06347 A39 2.17041 0.00003 -0.00079 0.00022 -0.00056 2.16984 A40 2.13163 0.00003 -0.00179 -0.00001 -0.00181 2.12982 A41 2.06373 -0.00002 -0.00087 -0.00010 -0.00096 2.06277 A42 2.11701 -0.00001 -0.00041 -0.00023 -0.00063 2.11638 A43 2.09666 0.00003 0.00137 0.00039 0.00177 2.09843 A44 2.19302 -0.00005 -0.00006 -0.00019 -0.00025 2.19277 A45 2.02892 -0.00001 0.00059 -0.00055 0.00004 2.02896 A46 2.13201 -0.00011 -0.00048 -0.00014 -0.00061 2.13139 A47 1.92966 0.00005 -0.00011 0.00002 -0.00009 1.92957 A48 1.94460 0.00005 -0.00008 0.00042 0.00034 1.94495 A49 1.99230 -0.00005 -0.00007 0.00000 -0.00007 1.99223 A50 2.19618 -0.00007 -0.00001 -0.00032 -0.00033 2.19585 A51 2.09461 0.00011 0.00008 0.00031 0.00039 2.09500 A52 1.93201 -0.00005 -0.00017 -0.00003 -0.00019 1.93182 A53 2.10219 0.00006 0.00106 -0.00036 0.00070 2.10289 A54 2.24892 -0.00001 -0.00090 0.00039 -0.00051 2.24841 A55 1.99668 0.00005 -0.00016 0.00025 0.00009 1.99677 A56 2.07777 0.00003 -0.00011 0.00013 0.00002 2.07779 A57 2.20869 -0.00008 0.00027 -0.00038 -0.00011 2.20858 A58 2.11886 -0.00007 0.00025 -0.00034 -0.00009 2.11877 A59 2.08765 0.00003 -0.00018 0.00015 -0.00002 2.08763 A60 2.07667 0.00004 -0.00008 0.00019 0.00011 2.07678 A61 2.10775 -0.00002 0.00009 -0.00012 -0.00004 2.10771 A62 2.10204 0.00003 -0.00046 0.00037 -0.00008 2.10196 A63 2.07333 -0.00001 0.00037 -0.00025 0.00012 2.07345 A64 2.08901 -0.00005 0.00043 -0.00039 0.00005 2.08905 A65 2.09952 -0.00001 0.00040 -0.00030 0.00010 2.09962 A66 2.09464 0.00006 -0.00083 0.00068 -0.00015 2.09449 A67 2.09614 0.00009 -0.00088 0.00078 -0.00010 2.09604 A68 2.09282 -0.00007 0.00030 -0.00034 -0.00003 2.09279 A69 2.09422 -0.00002 0.00058 -0.00045 0.00013 2.09436 A70 2.08916 -0.00005 0.00080 -0.00063 0.00017 2.08933 A71 2.09450 0.00005 -0.00097 0.00074 -0.00023 2.09427 A72 2.09953 0.00000 0.00016 -0.00010 0.00006 2.09959 A73 2.10762 -0.00001 -0.00036 0.00017 -0.00019 2.10743 A74 2.07925 0.00003 -0.00049 0.00041 -0.00008 2.07917 A75 2.09632 -0.00002 0.00085 -0.00058 0.00027 2.09659 A76 3.14037 0.00009 -0.00054 0.00076 0.00023 3.14060 A77 3.14149 0.00001 -0.00013 0.00039 0.00025 3.14174 D1 0.00719 0.00001 -0.00022 0.00017 -0.00005 0.00714 D2 3.13363 0.00000 -0.00056 -0.00015 -0.00070 3.13293 D3 -0.00817 -0.00001 0.00018 -0.00014 0.00004 -0.00813 D4 3.12283 -0.00000 -0.00041 0.00005 -0.00036 3.12246 D5 -0.85905 0.00003 -0.00167 0.00161 -0.00007 -0.85911 D6 1.67644 0.00010 -0.00258 0.00196 -0.00062 1.67582 D7 2.90113 0.00003 -0.00195 0.00149 -0.00046 2.90067 D8 -0.00824 0.00003 -0.00031 0.00095 0.00064 -0.00760 D9 3.13444 -0.00001 0.00040 -0.00049 -0.00009 3.13435 D10 0.00706 -0.00002 -0.00001 -0.00048 -0.00048 0.00657 D11 -3.13073 -0.00002 0.00282 -0.00220 0.00062 -3.13011 D12 -0.00111 0.00001 -0.00046 0.00065 0.00019 -0.00092 D13 3.12103 0.00002 0.00092 0.00029 0.00121 3.12224 D14 0.00592 -0.00003 0.00047 -0.00101 -0.00053 0.00538 D15 -3.13674 0.00001 -0.00022 0.00041 0.00019 -3.13656 D16 -0.00398 0.00000 0.00031 -0.00011 0.00020 -0.00379 D17 3.13398 0.00001 -0.00239 0.00154 -0.00085 3.13313 D18 -3.12349 0.00000 -0.00125 0.00031 -0.00094 -3.12443 D19 0.01448 0.00000 -0.00394 0.00196 -0.00199 0.01249 D20 -0.82702 0.00000 -0.00343 0.00083 -0.00261 -0.82962 D21 -2.97690 -0.00002 -0.00309 -0.00000 -0.00310 -2.98000 D22 1.23390 -0.00005 -0.00404 0.00022 -0.00382 1.23008 D23 2.29048 0.00000 -0.00175 0.00038 -0.00137 2.28912 D24 0.14060 -0.00002 -0.00141 -0.00045 -0.00186 0.13874 D25 -1.93178 -0.00005 -0.00236 -0.00022 -0.00258 -1.93437 D26 -0.00407 -0.00000 0.00020 -0.00016 0.00005 -0.00403 D27 -3.13148 0.00000 0.00052 0.00015 0.00067 -3.13081 D28 -0.00250 -0.00000 -0.00007 0.00005 -0.00002 -0.00252 D29 -3.13487 -0.00000 -0.00064 0.00034 -0.00030 -3.13517 D30 1.17023 0.00006 0.00361 -0.00020 0.00342 1.17364 D31 -1.32444 0.00006 0.00482 -0.00051 0.00432 -1.32012 D32 -2.62973 0.00003 0.00386 -0.00024 0.00361 -2.62612 D33 -3.00543 0.00004 0.00323 0.00055 0.00379 -3.00164 D34 0.78310 0.00004 0.00444 0.00024 0.00468 0.78778 D35 -0.52219 0.00001 0.00347 0.00051 0.00398 -0.51821 D36 -0.90737 0.00003 0.00403 -0.00006 0.00397 -0.90341 D37 2.88115 0.00003 0.00523 -0.00037 0.00487 2.88602 D38 1.57586 0.00000 0.00427 -0.00010 0.00416 1.58002 D39 -0.02926 0.00001 0.00038 -0.00056 -0.00017 -0.02943 D40 -2.58709 0.00004 0.00114 -0.00027 0.00087 -2.58622 D41 2.45451 0.00002 -0.00127 -0.00007 -0.00134 2.45318 D42 -0.10332 0.00004 -0.00052 0.00022 -0.00030 -0.10361 D43 0.07564 0.00001 -0.00044 0.00025 -0.00019 0.07545 D44 2.67151 -0.00000 0.00051 -0.00031 0.00020 2.67171 D45 -2.39698 0.00004 -0.00001 0.00003 0.00002 -2.39696 D46 0.19889 0.00003 0.00094 -0.00053 0.00040 0.19930 D47 -2.91217 0.00002 0.00566 0.00053 0.00618 -2.90599 D48 0.24766 0.00002 0.00688 -0.00011 0.00677 0.25443 D49 -0.28273 0.00001 0.00447 0.00039 0.00485 -0.27788 D50 2.87710 0.00002 0.00569 -0.00025 0.00544 2.88254 D51 2.26491 0.00005 0.00672 0.00059 0.00730 2.27221 D52 -0.85845 0.00005 0.00795 -0.00006 0.00789 -0.85055 D53 0.07942 -0.00004 -0.00799 -0.00114 -0.00913 0.07029 D54 3.10719 -0.00004 -0.00688 -0.00058 -0.00748 3.09971 D55 -2.50233 -0.00003 -0.00644 -0.00103 -0.00748 -2.50981 D56 0.52544 -0.00003 -0.00534 -0.00048 -0.00582 0.51962 D57 1.24042 -0.00004 -0.00861 -0.00123 -0.00984 1.23059 D58 -2.01499 -0.00005 -0.00751 -0.00067 -0.00818 -2.02318 D59 -0.21927 -0.00000 -0.00204 0.00010 -0.00194 -0.22120 D60 -2.56054 -0.00002 -0.00124 -0.00045 -0.00168 -2.56223 D61 2.27872 0.00001 0.00085 0.00011 0.00095 2.27967 D62 -0.06256 -0.00001 0.00165 -0.00044 0.00121 -0.06135 D63 3.13398 -0.00001 -0.00072 -0.00012 -0.00083 3.13316 D64 -0.19968 -0.00001 -0.00125 -0.00042 -0.00167 -0.20134 D65 -0.02607 -0.00001 -0.00195 0.00053 -0.00142 -0.02749 D66 2.92346 -0.00001 -0.00248 0.00022 -0.00226 2.92120 D67 -2.83787 0.00003 -0.00114 0.00004 -0.00109 -2.83896 D68 0.48324 0.00000 -0.00276 0.00044 -0.00232 0.48093 D69 0.49201 0.00003 -0.00070 0.00039 -0.00029 0.49172 D70 -2.47006 0.00000 -0.00232 0.00079 -0.00152 -2.47158 D71 -0.25424 -0.00008 -0.00050 -0.00055 -0.00104 -0.25528 D72 2.69572 -0.00006 0.00123 -0.00099 0.00025 2.69597 D73 2.75964 0.00005 0.00479 0.00114 0.00592 2.76556 D74 -0.26459 0.00006 0.00369 0.00055 0.00423 -0.26036 D75 -0.06635 -0.00001 0.00424 -0.00059 0.00364 -0.06271 D76 3.05927 -0.00001 0.00389 -0.00093 0.00295 3.06222 D77 1.26355 -0.00000 0.00397 -0.00020 0.00378 1.26733 D78 -1.89401 -0.00001 0.00362 -0.00054 0.00308 -1.89092 D79 -2.68430 0.00002 0.00314 0.00020 0.00334 -2.68095 D80 0.44133 0.00001 0.00279 -0.00014 0.00265 0.44398 D81 0.00787 0.00001 -0.00010 0.00008 -0.00002 0.00785 D82 3.13943 0.00001 0.00052 -0.00023 0.00029 3.13972 D83 -3.12199 0.00000 0.00053 -0.00012 0.00041 -3.12158 D84 0.00957 0.00000 0.00115 -0.00043 0.00072 0.01029 D85 -2.95529 0.00000 0.00102 0.00004 0.00106 -2.95423 D86 0.18684 0.00000 0.00129 -0.00021 0.00108 0.18792 D87 0.19675 0.00000 0.00038 0.00036 0.00074 0.19749 D88 -2.94430 0.00000 0.00064 0.00012 0.00075 -2.94355 D89 -3.13231 -0.00000 0.00045 -0.00031 0.00015 -3.13217 D90 0.02165 -0.00000 0.00082 -0.00050 0.00032 0.02197 D91 0.00875 -0.00000 0.00019 -0.00006 0.00013 0.00888 D92 -3.12048 -0.00000 0.00056 -0.00025 0.00030 -3.12017 D93 3.13423 0.00000 -0.00046 0.00034 -0.00013 3.13410 D94 -0.00630 0.00000 -0.00083 0.00054 -0.00028 -0.00659 D95 -0.00684 0.00000 -0.00021 0.00009 -0.00011 -0.00695 D96 3.13581 0.00000 -0.00057 0.00030 -0.00027 3.13554 D97 -0.00470 -0.00000 0.00003 -0.00005 -0.00002 -0.00472 D98 -3.14012 -0.00000 0.00004 -0.00003 0.00001 -3.14011 D99 3.12473 0.00000 -0.00033 0.00015 -0.00019 3.12454 D100 -0.01069 0.00000 -0.00032 0.00017 -0.00016 -0.01085 D101 -0.00136 0.00000 -0.00025 0.00013 -0.00012 -0.00148 D102 -3.13957 -0.00000 -0.00029 0.00011 -0.00017 -3.13975 D103 3.13408 0.00000 -0.00025 0.00010 -0.00015 3.13393 D104 -0.00414 -0.00000 -0.00029 0.00009 -0.00020 -0.00434 D105 0.00324 0.00000 0.00023 -0.00009 0.00014 0.00338 D106 -3.14005 -0.00000 0.00019 -0.00010 0.00009 -3.13996 D107 3.14145 0.00000 0.00028 -0.00008 0.00019 -3.14154 D108 -0.00184 0.00000 0.00023 -0.00009 0.00014 -0.00169 D109 0.00092 -0.00000 -0.00001 -0.00002 -0.00002 0.00090 D110 3.14144 -0.00000 0.00036 -0.00023 0.00013 3.14158 D111 -3.13898 -0.00000 0.00004 -0.00001 0.00003 -3.13895 D112 0.00155 -0.00000 0.00041 -0.00022 0.00019 0.00173 Item Value Threshold Converged? Maximum Force 0.000234 0.000002 NO RMS Force 0.000057 0.000001 NO Maximum Displacement 0.028463 0.000006 NO RMS Displacement 0.005008 0.000004 NO Predicted change in Energy=-4.288966D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.707247 5.250910 7.299416 2 9 0 -1.103144 8.022635 3.914131 3 9 0 3.911459 9.704902 3.995962 4 8 0 3.117735 5.635340 4.847376 5 1 0 3.287873 5.420180 3.908293 6 7 0 5.253342 7.460143 0.930399 7 7 0 4.366097 6.044093 2.440074 8 7 0 4.969470 7.083266 3.065505 9 7 0 2.059073 7.508390 8.467595 10 7 0 -0.518717 9.404411 15.381522 11 6 0 4.560963 6.319383 1.162718 12 6 0 5.487745 7.914370 2.150006 13 6 0 4.956735 7.168577 4.515914 14 6 0 3.555753 6.924665 5.046292 15 6 0 2.444108 8.028261 4.941219 16 6 0 1.081777 7.557086 4.605984 17 6 0 0.134105 8.436623 4.230408 18 6 0 0.376371 9.855553 4.397076 19 6 0 1.664667 10.257643 4.353803 20 6 0 2.680119 9.395004 4.455451 21 6 0 3.105967 7.547008 6.299139 22 6 0 2.324945 6.878944 7.359957 23 6 0 1.050746 5.472578 8.867857 24 6 0 1.336480 6.724179 9.338609 25 6 0 0.939407 7.283353 10.645449 26 6 0 0.403084 6.472444 11.653379 27 6 0 0.024405 7.013128 12.871429 28 6 0 0.184239 8.384579 13.100972 29 6 0 0.725668 9.204140 12.104790 30 6 0 1.098899 8.652630 10.889236 31 6 0 -0.204466 8.949253 14.362153 32 1 0 4.190239 5.673703 0.380010 33 1 0 6.012353 8.820954 2.411872 34 1 0 0.852160 6.502486 4.683085 35 1 0 -0.453094 10.485924 4.712649 36 1 0 3.746302 8.322509 6.706746 37 1 0 0.489795 4.681724 9.343943 38 1 0 0.287751 5.405551 11.496880 39 1 0 -0.388680 6.378192 13.646926 40 1 0 0.850150 10.265976 12.284902 41 1 0 1.518857 9.281050 10.113066 42 1 0 5.341811 8.143613 4.801557 43 1 0 5.605202 6.390643 4.927249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.200087 0.000000 3 F 5.967361 5.289892 0.000000 4 O 2.854779 4.938212 4.232758 0.000000 5 H 3.745229 5.104296 4.330749 0.978324 0.000000 6 N 7.617077 7.044428 4.029550 4.820107 4.110033 7 N 5.595697 6.000005 4.003624 2.742369 1.925488 8 N 5.650276 6.203162 2.976259 2.949657 2.510760 9 N 2.566055 5.567593 5.315213 4.211303 5.163120 10 N 9.355582 11.565116 12.220790 11.764264 12.727890 11 C 6.851598 6.523301 4.462160 4.015909 3.157137 12 C 6.921170 6.823758 3.016328 4.252849 3.761914 13 C 4.688763 6.149284 2.792113 2.417148 2.492227 14 C 3.360803 4.918602 2.993232 1.376149 1.905328 15 C 3.717221 3.692958 2.420279 2.487700 2.929328 16 C 3.600587 2.338648 3.604489 2.810071 3.149603 17 C 4.694928 1.342461 3.991478 4.138826 4.375950 18 C 5.603350 2.404536 3.560959 5.052529 5.328066 19 C 5.809115 3.584600 2.341291 4.870391 5.121946 20 C 5.119387 4.060727 1.350320 3.805284 4.058075 21 C 2.868630 4.861182 3.257291 2.400464 3.205095 22 C 1.742329 4.993349 4.671137 2.913440 3.869006 23 C 1.714683 5.973394 7.059150 4.523628 5.441025 24 C 2.542892 6.087916 6.637703 4.952739 5.915799 25 C 3.989529 7.073132 7.675459 6.409268 7.374007 26 C 4.706377 8.035407 9.021835 7.375076 8.331603 27 C 6.081505 9.084254 10.056279 8.709330 9.670859 28 C 6.767385 9.283664 9.926562 9.180717 10.145223 29 C 6.299456 8.475105 8.726575 8.433764 9.384338 30 C 4.982830 7.341524 7.518976 7.048675 7.998369 31 C 8.198454 10.527460 11.178987 10.608960 11.572985 32 H 7.363571 6.784349 5.422490 4.594464 3.650661 33 H 7.427465 7.316037 2.775692 4.945567 4.607313 34 H 3.023706 2.593329 4.481842 2.431412 2.775678 35 H 6.226058 2.669829 4.491431 6.024710 6.348510 36 H 3.734130 5.604084 3.047398 3.327647 4.057710 37 H 2.446682 6.571301 8.095739 5.294768 6.157990 38 H 4.433688 8.141364 9.374404 7.230319 8.160122 39 H 6.778980 9.896563 11.076971 9.501519 10.453506 40 H 7.123242 8.883566 8.853979 9.049946 9.979569 41 H 4.918755 6.847284 6.582033 6.601144 7.518972 42 H 5.274190 6.506889 2.265505 3.352618 3.526141 43 H 4.703214 6.977945 3.836714 2.600837 2.711104 6 7 8 9 10 6 N 0.000000 7 N 2.252003 0.000000 8 N 2.186618 1.354660 0.000000 9 N 8.186269 6.617971 6.150912 0.000000 10 N 15.682212 14.234965 13.681819 7.618548 0.000000 11 C 1.354508 1.321134 2.090692 7.812453 15.410871 12 C 1.322388 2.200039 1.340702 7.199482 14.607217 13 C 3.609557 2.433605 1.452972 4.911996 12.370972 14 C 4.484319 2.867828 2.438702 3.779696 11.382769 15 C 4.929628 3.726485 3.284627 3.585226 10.939472 16 C 5.560690 4.215100 4.208532 3.983656 11.049272 17 C 6.168481 5.180661 5.154545 4.745616 11.212053 18 C 6.445206 5.854485 5.527678 4.990970 11.030084 19 C 5.694233 5.358553 4.760053 4.963590 11.274119 20 C 4.774008 4.258271 3.537967 4.476864 11.384712 21 C 5.782917 4.328864 3.760863 2.408253 9.953791 22 C 7.088901 5.391524 5.047532 1.301442 8.877494 23 C 9.198667 7.254970 7.184567 2.306830 7.768549 24 C 9.304916 7.565110 7.258058 1.376879 6.866017 25 C 10.631251 8.978093 8.587025 2.459135 5.390305 26 C 11.810285 10.038623 9.745592 3.736937 4.831686 27 C 13.043382 11.340304 10.982474 4.876363 3.509099 28 C 13.216401 11.688480 11.193858 5.074534 2.595209 29 C 12.182297 10.800248 10.208655 4.228797 3.510780 30 C 10.856328 9.426951 8.868765 2.845271 4.833475 31 C 14.574537 13.094502 12.564465 6.476535 1.159756 32 H 2.150461 2.100471 3.131446 8.562534 16.159759 33 H 2.150039 3.228299 2.129413 7.350036 14.532967 34 H 5.862607 4.193921 4.461626 4.097681 11.169468 35 H 7.484930 6.936790 6.610247 5.410758 10.723751 36 H 6.031669 4.876456 4.036149 2.571016 9.726902 37 H 10.059757 8.034001 8.077975 3.349726 7.731314 38 H 11.854491 9.953210 9.788836 4.090976 5.633091 39 H 13.953963 12.178385 11.881640 5.839034 3.490520 40 H 12.497421 11.274166 10.587527 4.861852 3.493586 41 H 10.078862 8.801107 8.148933 2.478252 5.650093 42 H 3.932025 3.307054 2.068055 4.961826 12.160224 43 H 4.152402 2.800271 2.085658 5.134048 12.485071 11 12 13 14 15 11 C 0.000000 12 C 2.092283 0.000000 13 C 3.481622 2.536867 0.000000 14 C 4.056964 3.619472 1.517743 0.000000 15 C 4.656008 4.131291 2.689467 1.569943 0.000000 16 C 5.049032 5.056880 3.895427 2.591213 1.479978 17 C 5.787097 5.767346 4.994719 3.828754 2.451148 18 C 6.362105 5.911316 5.311656 4.372649 2.812583 19 C 5.837932 4.996356 4.517335 3.894161 2.433666 20 C 4.882531 3.923024 3.184904 2.686709 1.469577 21 C 5.477855 4.798241 2.597777 1.469437 1.585436 22 C 6.612009 6.182151 3.885716 2.621074 2.680564 23 C 8.509282 8.413016 6.088725 4.794578 4.887889 24 C 8.798088 8.386034 6.046663 4.836255 4.718529 25 C 10.196426 9.657024 7.329618 6.190678 5.946197 26 C 11.285626 10.874144 8.494925 7.334673 7.186058 27 C 12.575992 12.066865 9.703952 8.585513 8.353065 28 C 12.881874 12.176696 9.897404 8.853041 8.474405 29 C 11.948232 11.110292 8.923928 7.939004 7.460059 30 C 10.584663 9.807198 7.596351 6.569779 6.130117 31 C 14.277627 13.513282 11.258651 10.248097 9.829403 32 H 1.080265 3.136399 4.464064 4.872542 5.421951 33 H 3.150361 1.079667 2.876051 4.070745 4.445034 34 H 5.116809 5.467957 4.161629 2.760356 2.220117 35 H 7.423128 6.962298 6.348995 5.372591 3.806065 36 H 5.950835 4.895210 2.756166 2.178850 2.213454 37 H 9.283792 9.337142 7.031917 5.735912 5.865375 38 H 11.220087 10.986271 8.581466 7.389021 7.382762 39 H 13.429739 13.002745 10.610068 9.477769 9.302513 40 H 12.371286 11.390937 9.317462 8.419153 7.840775 41 H 9.906292 9.001678 6.899975 5.947580 5.401257 42 H 4.144718 2.665440 1.086541 2.176174 2.903358 43 H 3.907327 3.169955 1.093109 2.121224 3.560127 16 17 18 19 20 16 C 0.000000 17 C 1.346375 0.000000 18 C 2.413336 1.449081 0.000000 19 C 2.774233 2.382008 1.350280 0.000000 20 C 2.440349 2.729712 2.350057 1.336271 0.000000 21 C 2.638980 3.728676 4.049434 3.634448 2.644923 22 C 3.096725 4.125557 4.629881 4.570397 3.859127 23 C 4.744438 5.579581 6.297073 6.606847 6.124509 24 C 4.812104 5.520135 5.928411 6.118935 5.725724 25 C 6.047342 6.567443 6.780515 6.996943 6.767956 26 C 7.162600 7.683153 8.006251 8.318842 8.095456 27 C 8.350540 8.758175 8.945274 9.261063 9.140834 28 C 8.582258 8.870859 8.829410 9.067139 9.055132 29 C 7.685811 7.933784 7.743074 7.878412 7.897385 30 C 6.378069 6.731826 6.642079 6.753373 6.666706 31 C 9.938581 10.150354 10.023049 10.265116 10.327743 32 H 5.573915 6.237909 6.940482 6.571305 5.721692 33 H 5.542750 6.165110 6.064300 4.973685 3.950890 34 H 1.082057 2.112204 3.398711 3.856138 3.429272 35 H 3.308368 2.185633 1.088561 2.160045 3.327654 36 H 3.478329 4.381010 4.363626 3.689754 2.712070 37 H 5.573724 6.354056 7.159110 7.574476 7.135116 38 H 7.262508 7.874810 8.379593 8.744269 8.439247 39 H 9.235295 9.653044 9.911461 10.277573 10.148985 40 H 8.146013 8.290605 7.912693 7.972819 8.087502 41 H 5.787145 6.102153 5.857292 5.843296 5.776688 42 H 4.304666 5.247120 5.267820 4.265089 2.961481 43 H 4.682433 5.882561 6.295027 5.550707 4.219584 21 22 23 24 25 21 C 0.000000 22 C 1.477038 0.000000 23 C 3.889153 2.423884 0.000000 24 C 3.611996 2.217224 1.367390 0.000000 25 C 4.863529 3.588554 2.539909 1.475864 0.000000 26 C 6.093287 4.721468 3.029576 2.508536 1.400406 27 C 7.278465 5.973844 4.410812 3.779663 2.421825 28 C 7.450031 6.309423 5.210552 4.270827 2.795097 29 C 6.489799 5.520658 4.950552 3.764977 2.421731 30 C 5.130275 4.135815 3.768425 2.485923 1.399925 31 C 8.828220 7.727538 6.621942 5.706265 4.230550 32 H 6.302460 7.324725 9.052095 9.460653 10.887522 33 H 5.018054 6.469307 8.803915 8.616261 9.792385 34 H 2.963494 3.078385 4.314216 4.685895 6.013913 35 H 4.880685 5.266502 6.682883 6.225175 6.884304 36 H 1.085162 2.128573 4.478676 3.910065 4.946907 37 H 4.932042 3.483067 1.080173 2.211001 2.943560 38 H 6.288457 4.840990 2.738323 2.738018 2.162344 39 H 8.220016 6.865893 5.072631 4.653759 3.404702 40 H 6.950601 6.156467 5.890085 4.632654 3.404675 41 H 4.480163 3.741591 4.034121 2.677804 2.147088 42 H 2.756390 4.152864 6.487100 6.216295 7.366973 43 H 3.076596 4.112979 6.092152 6.147629 7.434003 26 27 28 29 30 26 C 0.000000 27 C 1.385419 0.000000 28 C 2.408252 1.399683 0.000000 29 C 2.787471 2.424879 1.399002 0.000000 30 C 2.412733 2.787758 2.408367 1.386014 0.000000 31 C 3.720371 2.454225 1.435453 2.454752 3.721276 32 H 11.919286 13.235702 13.609547 12.725475 11.352279 33 H 11.062769 12.187129 12.182537 11.047558 9.799800 34 H 6.984809 8.245903 8.651544 7.899154 6.572694 35 H 8.063175 8.879978 8.670975 7.594485 6.627207 36 H 6.250522 7.319175 7.319718 6.248230 4.960942 37 H 2.923644 4.253845 5.283916 5.303787 4.304304 38 H 1.084461 2.131442 3.385031 3.871771 3.401576 39 H 2.147092 1.084056 2.156824 3.406749 3.871797 40 H 3.871637 3.406888 2.156168 1.084173 2.147706 41 H 3.392017 3.871101 3.393000 2.145234 1.083382 42 H 8.609953 9.730141 9.774401 8.704637 7.437825 43 H 8.503502 9.728453 10.008616 9.123745 7.808243 31 32 33 34 35 31 C 0.000000 32 H 15.018089 0.000000 33 H 13.471248 4.165783 0.000000 34 H 10.039297 5.508730 6.096006 0.000000 35 H 9.774258 7.968047 7.061707 4.191937 0.000000 36 H 8.637513 6.873198 4.881535 3.972876 5.127545 37 H 6.623914 9.748303 9.781896 5.016979 7.485096 38 H 4.583656 11.784996 11.268248 6.924567 8.507928 39 H 2.675040 14.052540 13.159284 9.050170 9.833561 40 H 2.675994 13.189830 11.234463 8.482422 7.686732 41 H 4.597246 10.718285 8.928135 6.135926 5.874080 42 H 11.082204 5.193906 2.572744 4.781662 6.251019 43 H 11.371726 4.815964 3.521264 4.760623 7.315759 36 37 38 39 40 36 H 0.000000 37 H 5.551123 0.000000 38 H 6.589052 2.280326 0.000000 39 H 8.309305 4.708013 2.454850 0.000000 40 H 6.578798 6.321627 4.955906 4.301705 0.000000 41 H 4.181307 4.775387 4.295353 4.955143 2.476715 42 H 2.491465 7.493998 8.824277 10.686243 8.982199 43 H 3.217799 6.971010 8.509157 10.581094 9.579342 41 42 43 41 H 0.000000 42 H 6.642354 0.000000 43 H 7.207314 1.777098 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253888 0.0643140 0.0619298 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4587480644 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.4246115282 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.003623 -0.000088 -0.000061 Rot= 1.000000 -0.000008 0.000052 -0.000056 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 4639 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= 36414768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2091 300. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2047 764. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31190852 A.U. after 11 cycles NFock= 11 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 -0.000061008 -0.000095326 0.000066019 2 9 -0.000079521 -0.000079618 -0.000028381 3 9 -0.000062127 -0.000026935 0.000085767 4 8 -0.000066426 -0.000137830 -0.000422348 5 1 -0.000015517 0.000020872 0.000357803 6 7 0.000083614 0.000092652 -0.000314392 7 7 0.000089820 0.000011803 0.000001252 8 7 0.000075769 0.000067117 -0.000217749 9 7 0.000027836 0.000124342 0.000071023 10 7 -0.000049361 0.000098215 0.000148782 11 6 -0.000134659 -0.000175801 0.000107798 12 6 -0.000104101 0.000070450 0.000294971 13 6 0.000036132 0.000035553 0.000032996 14 6 0.000245191 0.000131357 0.000048812 15 6 -0.000160245 -0.000084710 0.000266781 16 6 0.000073791 0.000167423 0.000017631 17 6 0.000067059 -0.000029817 -0.000074639 18 6 -0.000158836 0.000112853 0.000115281 19 6 0.000128367 -0.000071071 -0.000181787 20 6 0.000025260 0.000034489 -0.000026959 21 6 -0.000033656 0.000019019 -0.000174641 22 6 0.000040302 0.000013268 -0.000050799 23 6 -0.000033933 -0.000033986 -0.000009740 24 6 0.000010262 -0.000073126 0.000004839 25 6 -0.000006247 0.000052764 -0.000023796 26 6 0.000002426 -0.000163243 -0.000039606 27 6 -0.000090034 -0.000040014 0.000205344 28 6 0.000013317 -0.000032675 -0.000073011 29 6 0.000016521 0.000239263 0.000059418 30 6 0.000015100 -0.000029552 -0.000025491 31 6 0.000066668 -0.000157626 -0.000200016 32 1 0.000005377 0.000013334 0.000043257 33 1 0.000008511 -0.000078062 0.000045290 34 1 0.000009320 0.000018588 0.000013033 35 1 0.000048360 -0.000038041 0.000022662 36 1 -0.000012225 -0.000030927 -0.000061063 37 1 0.000041555 0.000030712 -0.000051220 38 1 -0.000006194 0.000086197 0.000034633 39 1 0.000028114 0.000004889 -0.000071153 40 1 0.000003957 -0.000059559 -0.000041369 41 1 -0.000029643 0.000007198 0.000047386 42 1 0.000030439 -0.000077052 0.000014564 43 1 -0.000089336 0.000062612 -0.000017182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422348 RMS 0.000105907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000350724 RMS 0.000054122 Search for a local minimum. Step number 9 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- 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= -4.39D-06 DEPred=-4.29D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 5.0454D-01 9.6599D-02 Trust test= 1.02D+00 RLast= 3.22D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00261 0.00793 0.01035 0.01090 0.01123 Eigenvalues --- 0.01448 0.01540 0.01599 0.01618 0.01664 Eigenvalues --- 0.01788 0.01826 0.01850 0.01988 0.02085 Eigenvalues --- 0.02101 0.02106 0.02152 0.02153 0.02158 Eigenvalues --- 0.02187 0.02188 0.02213 0.02214 0.02217 Eigenvalues --- 0.02262 0.02380 0.02416 0.02455 0.02476 Eigenvalues --- 0.02525 0.02583 0.02658 0.02771 0.02871 Eigenvalues --- 0.04087 0.04618 0.05086 0.05670 0.06336 Eigenvalues --- 0.06581 0.09166 0.09238 0.11034 0.12426 Eigenvalues --- 0.12927 0.15789 0.15880 0.15992 0.15999 Eigenvalues --- 0.16000 0.16001 0.16005 0.16015 0.16235 Eigenvalues --- 0.16623 0.17692 0.17909 0.20493 0.20904 Eigenvalues --- 0.22040 0.22922 0.22996 0.23151 0.23340 Eigenvalues --- 0.23870 0.24200 0.24311 0.24620 0.24663 Eigenvalues --- 0.24878 0.25000 0.25043 0.25603 0.25756 Eigenvalues --- 0.28413 0.30147 0.30417 0.30878 0.31438 Eigenvalues --- 0.32680 0.33432 0.33954 0.34501 0.34965 Eigenvalues --- 0.35025 0.35137 0.35210 0.35310 0.35387 Eigenvalues --- 0.35411 0.35431 0.35551 0.35658 0.35744 Eigenvalues --- 0.35914 0.35954 0.36678 0.37203 0.40201 Eigenvalues --- 0.41929 0.42545 0.43307 0.45841 0.46330 Eigenvalues --- 0.46747 0.47919 0.48390 0.48530 0.49239 Eigenvalues --- 0.50120 0.51064 0.52060 0.52960 0.54242 Eigenvalues --- 0.55154 0.56702 0.57653 0.59723 0.61879 Eigenvalues --- 0.62526 0.67660 1.29325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.65840975D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22448 0.24577 -0.33458 -0.14381 -0.12657 RFO-DIIS coefs: 0.08022 0.01154 0.05524 -0.01228 Iteration 1 RMS(Cart)= 0.00218290 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29252 0.00009 0.00010 0.00016 0.00025 3.29278 R2 3.24028 -0.00007 0.00020 -0.00026 -0.00006 3.24022 R3 2.53688 0.00010 -0.00078 0.00051 -0.00027 2.53661 R4 2.55173 -0.00009 0.00096 -0.00055 0.00041 2.55214 R5 1.84876 -0.00035 0.00043 -0.00062 -0.00020 1.84857 R6 2.60054 0.00015 -0.00002 0.00019 0.00016 2.60071 R7 2.55965 0.00020 -0.00018 0.00033 0.00015 2.55980 R8 2.49895 0.00024 -0.00057 0.00054 -0.00003 2.49892 R9 2.55994 -0.00006 0.00060 -0.00043 0.00017 2.56010 R10 2.49658 -0.00008 -0.00004 -0.00005 -0.00009 2.49649 R11 2.53356 -0.00016 0.00050 -0.00043 0.00006 2.53362 R12 2.74572 0.00004 -0.00028 0.00018 -0.00010 2.74562 R13 2.45937 0.00012 -0.00030 0.00028 -0.00003 2.45934 R14 2.60192 0.00008 0.00022 -0.00005 0.00017 2.60210 R15 2.19162 0.00018 -0.00008 0.00013 0.00005 2.19168 R16 2.04140 -0.00004 0.00006 -0.00010 -0.00004 2.04136 R17 2.04027 -0.00005 0.00005 -0.00012 -0.00006 2.04021 R18 2.86812 0.00000 0.00036 -0.00018 0.00018 2.86830 R19 2.05326 -0.00006 -0.00001 -0.00011 -0.00012 2.05314 R20 2.06568 -0.00010 0.00001 -0.00017 -0.00016 2.06551 R21 2.96676 0.00006 -0.00021 0.00067 0.00046 2.96723 R22 2.77683 -0.00005 -0.00013 -0.00007 -0.00020 2.77664 R23 2.79675 -0.00011 -0.00024 -0.00021 -0.00045 2.79630 R24 2.77710 -0.00002 0.00015 -0.00017 -0.00001 2.77708 R25 2.99604 -0.00009 0.00007 -0.00030 -0.00023 2.99581 R26 2.54428 -0.00002 0.00035 -0.00019 0.00016 2.54444 R27 2.04479 -0.00002 0.00003 -0.00005 -0.00002 2.04478 R28 2.73837 0.00006 -0.00021 0.00005 -0.00016 2.73820 R29 2.55166 0.00010 -0.00005 0.00026 0.00021 2.55187 R30 2.05708 -0.00005 0.00017 -0.00017 0.00000 2.05709 R31 2.52519 -0.00004 -0.00040 0.00027 -0.00014 2.52505 R32 2.79120 0.00005 0.00005 0.00007 0.00012 2.79131 R33 2.05066 -0.00005 0.00004 -0.00010 -0.00006 2.05059 R34 2.58399 0.00001 -0.00006 0.00006 -0.00001 2.58399 R35 2.04123 -0.00007 0.00009 -0.00017 -0.00008 2.04116 R36 2.78898 0.00003 -0.00014 0.00014 0.00000 2.78898 R37 2.64638 0.00008 -0.00005 0.00012 0.00007 2.64646 R38 2.64547 0.00004 0.00032 -0.00015 0.00018 2.64565 R39 2.61806 0.00004 -0.00028 0.00023 -0.00005 2.61802 R40 2.04933 -0.00009 0.00011 -0.00021 -0.00010 2.04923 R41 2.64502 0.00002 0.00019 -0.00009 0.00010 2.64512 R42 2.04857 -0.00007 0.00011 -0.00017 -0.00006 2.04851 R43 2.64373 0.00005 0.00008 0.00002 0.00010 2.64383 R44 2.71261 -0.00007 -0.00015 -0.00002 -0.00017 2.71245 R45 2.61919 0.00001 -0.00033 0.00021 -0.00012 2.61907 R46 2.04879 -0.00006 0.00016 -0.00020 -0.00004 2.04875 R47 2.04729 -0.00004 -0.00003 -0.00005 -0.00007 2.04722 A1 1.55395 0.00002 0.00025 -0.00020 0.00005 1.55400 A2 1.86444 0.00007 -0.00029 0.00058 0.00029 1.86473 A3 1.79436 -0.00013 0.00096 -0.00077 0.00019 1.79455 A4 1.79348 0.00004 0.00042 -0.00025 0.00018 1.79366 A5 1.90970 0.00008 -0.00035 0.00027 -0.00008 1.90961 A6 2.09672 -0.00010 -0.00027 -0.00007 -0.00034 2.09638 A7 2.27659 0.00002 0.00064 -0.00021 0.00043 2.27702 A8 1.94996 -0.00006 0.00020 -0.00024 -0.00004 1.94992 A9 2.00063 0.00000 -0.00069 0.00048 -0.00022 2.00041 A10 2.15860 0.00002 0.00037 -0.00018 0.00020 2.15879 A11 2.12395 -0.00002 0.00032 -0.00030 0.00002 2.12398 A12 1.92658 0.00001 -0.00034 0.00027 -0.00007 1.92651 A13 2.21211 0.00005 0.00020 0.00009 0.00028 2.21239 A14 2.14449 -0.00006 0.00014 -0.00036 -0.00021 2.14428 A15 1.92569 -0.00005 -0.00028 -0.00004 -0.00032 1.92537 A16 1.88811 0.00003 0.00022 0.00014 0.00037 1.88847 A17 1.90567 0.00002 0.00008 -0.00003 0.00005 1.90572 A18 1.96004 0.00003 0.00030 0.00004 0.00034 1.96038 A19 1.87730 -0.00001 -0.00059 0.00010 -0.00048 1.87682 A20 1.90654 -0.00002 0.00027 -0.00023 0.00004 1.90657 A21 1.97563 -0.00001 -0.00066 0.00028 -0.00038 1.97525 A22 2.00816 -0.00003 -0.00028 -0.00000 -0.00029 2.00787 A23 2.00713 -0.00002 0.00022 -0.00003 0.00019 2.00732 A24 2.11443 0.00005 0.00067 -0.00023 0.00044 2.11487 A25 2.10880 0.00004 0.00038 -0.00002 0.00036 2.10917 A26 2.02991 0.00007 -0.00065 0.00021 -0.00045 2.02947 A27 2.16780 -0.00004 -0.00045 -0.00020 -0.00064 2.16716 A28 1.94878 -0.00004 0.00050 -0.00025 0.00025 1.94903 A29 2.07333 0.00003 -0.00001 0.00033 0.00031 2.07364 A30 2.09252 0.00002 0.00035 0.00016 0.00051 2.09303 A31 2.09801 0.00010 0.00018 0.00018 0.00036 2.09837 A32 2.08229 -0.00006 0.00003 -0.00014 -0.00011 2.08218 A33 2.10273 -0.00004 -0.00022 -0.00002 -0.00025 2.10248 A34 2.10944 -0.00004 0.00048 -0.00042 0.00006 2.10950 A35 2.07504 0.00008 0.00007 0.00018 0.00025 2.07528 A36 2.08278 -0.00004 -0.00055 0.00014 -0.00040 2.08238 A37 2.03467 -0.00008 0.00044 -0.00022 0.00022 2.03489 A38 2.06347 0.00004 -0.00034 0.00021 -0.00013 2.06334 A39 2.16984 0.00003 0.00001 -0.00006 -0.00004 2.16980 A40 2.12982 0.00002 -0.00000 -0.00025 -0.00025 2.12957 A41 2.06277 -0.00005 -0.00038 -0.00004 -0.00042 2.06235 A42 2.11638 0.00002 0.00016 -0.00025 -0.00009 2.11629 A43 2.09843 0.00003 0.00021 0.00032 0.00054 2.09897 A44 2.19277 0.00002 -0.00023 0.00012 -0.00011 2.19266 A45 2.02896 -0.00006 0.00007 -0.00025 -0.00019 2.02877 A46 2.13139 -0.00004 -0.00016 0.00008 -0.00008 2.13132 A47 1.92957 -0.00001 0.00036 -0.00039 -0.00003 1.92954 A48 1.94495 0.00004 0.00006 0.00009 0.00015 1.94510 A49 1.99223 -0.00001 -0.00025 0.00019 -0.00006 1.99218 A50 2.19585 -0.00003 -0.00013 -0.00004 -0.00017 2.19568 A51 2.09500 0.00004 0.00037 -0.00014 0.00023 2.09522 A52 1.93182 0.00003 -0.00031 0.00028 -0.00003 1.93179 A53 2.10289 -0.00004 0.00074 -0.00056 0.00018 2.10307 A54 2.24841 0.00001 -0.00043 0.00028 -0.00015 2.24826 A55 1.99677 0.00003 0.00011 -0.00003 0.00008 1.99685 A56 2.07779 0.00002 0.00002 0.00003 0.00005 2.07784 A57 2.20858 -0.00005 -0.00012 -0.00000 -0.00012 2.20846 A58 2.11877 -0.00004 -0.00010 -0.00001 -0.00011 2.11867 A59 2.08763 0.00002 -0.00001 0.00005 0.00004 2.08767 A60 2.07678 0.00001 0.00011 -0.00004 0.00007 2.07685 A61 2.10771 -0.00001 -0.00004 0.00001 -0.00003 2.10768 A62 2.10196 0.00003 -0.00010 0.00015 0.00005 2.10201 A63 2.07345 -0.00002 0.00014 -0.00016 -0.00002 2.07343 A64 2.08905 -0.00005 0.00008 -0.00016 -0.00009 2.08897 A65 2.09962 -0.00001 0.00009 -0.00012 -0.00003 2.09959 A66 2.09449 0.00007 -0.00016 0.00028 0.00012 2.09461 A67 2.09604 0.00010 -0.00015 0.00031 0.00016 2.09620 A68 2.09279 -0.00006 0.00001 -0.00011 -0.00011 2.09268 A69 2.09436 -0.00004 0.00014 -0.00020 -0.00005 2.09430 A70 2.08933 -0.00008 0.00020 -0.00031 -0.00011 2.08922 A71 2.09427 0.00007 -0.00025 0.00035 0.00009 2.09436 A72 2.09959 0.00000 0.00005 -0.00004 0.00001 2.09960 A73 2.10743 0.00003 -0.00020 0.00020 -0.00000 2.10743 A74 2.07917 0.00002 -0.00007 0.00011 0.00004 2.07921 A75 2.09659 -0.00005 0.00028 -0.00031 -0.00003 2.09655 A76 3.14060 0.00006 0.00006 0.00030 0.00036 3.14096 A77 3.14174 -0.00001 -0.00003 -0.00047 -0.00050 3.14124 D1 0.00714 0.00001 -0.00001 0.00004 0.00003 0.00717 D2 3.13293 0.00001 -0.00043 0.00036 -0.00006 3.13287 D3 -0.00813 -0.00001 -0.00001 -0.00006 -0.00008 -0.00820 D4 3.12246 -0.00000 -0.00011 -0.00004 -0.00015 3.12232 D5 -0.85911 0.00004 0.00023 0.00128 0.00152 -0.85760 D6 1.67582 0.00007 0.00008 0.00127 0.00135 1.67718 D7 2.90067 0.00000 0.00018 0.00096 0.00113 2.90180 D8 -0.00760 -0.00002 -0.00010 -0.00033 -0.00043 -0.00803 D9 3.13435 -0.00000 0.00017 -0.00013 0.00004 3.13439 D10 0.00657 0.00001 -0.00008 0.00017 0.00009 0.00666 D11 -3.13011 -0.00002 0.00074 -0.00081 -0.00006 -3.13018 D12 -0.00092 -0.00001 -0.00027 -0.00022 -0.00048 -0.00140 D13 3.12224 -0.00001 0.00075 -0.00080 -0.00006 3.12218 D14 0.00538 0.00002 0.00022 0.00035 0.00057 0.00595 D15 -3.13656 0.00000 -0.00004 0.00015 0.00011 -3.13644 D16 -0.00379 0.00000 0.00023 0.00002 0.00025 -0.00353 D17 3.13313 0.00003 -0.00056 0.00096 0.00040 3.13353 D18 -3.12443 0.00000 -0.00091 0.00069 -0.00022 -3.12464 D19 0.01249 0.00003 -0.00169 0.00162 -0.00007 0.01242 D20 -0.82962 -0.00000 -0.00303 0.00037 -0.00267 -0.83229 D21 -2.98000 -0.00003 -0.00337 0.00024 -0.00313 -2.98313 D22 1.23008 -0.00004 -0.00387 0.00045 -0.00341 1.22666 D23 2.28912 -0.00000 -0.00179 -0.00036 -0.00215 2.28697 D24 0.13874 -0.00003 -0.00213 -0.00048 -0.00261 0.13613 D25 -1.93437 -0.00004 -0.00263 -0.00027 -0.00290 -1.93727 D26 -0.00403 -0.00000 0.00004 -0.00001 0.00003 -0.00399 D27 -3.13081 -0.00000 0.00043 -0.00031 0.00012 -3.13069 D28 -0.00252 -0.00000 -0.00005 -0.00004 -0.00010 -0.00261 D29 -3.13517 0.00000 -0.00047 0.00038 -0.00009 -3.13526 D30 1.17364 -0.00002 0.00115 -0.00033 0.00082 1.17446 D31 -1.32012 -0.00001 0.00172 -0.00042 0.00130 -1.31882 D32 -2.62612 -0.00000 0.00112 0.00002 0.00114 -2.62498 D33 -3.00164 0.00000 0.00144 -0.00014 0.00130 -3.00034 D34 0.78778 0.00001 0.00201 -0.00023 0.00177 0.78956 D35 -0.51821 0.00002 0.00140 0.00021 0.00161 -0.51660 D36 -0.90341 -0.00001 0.00157 -0.00033 0.00123 -0.90217 D37 2.88602 -0.00000 0.00214 -0.00043 0.00171 2.88773 D38 1.58002 0.00001 0.00153 0.00002 0.00155 1.58157 D39 -0.02943 -0.00002 0.00006 -0.00039 -0.00033 -0.02976 D40 -2.58622 0.00003 0.00109 0.00015 0.00123 -2.58499 D41 2.45318 -0.00002 -0.00064 -0.00020 -0.00084 2.45234 D42 -0.10361 0.00003 0.00039 0.00034 0.00072 -0.10289 D43 0.07545 0.00003 0.00021 0.00035 0.00056 0.07601 D44 2.67171 0.00001 0.00001 0.00029 0.00030 2.67201 D45 -2.39696 0.00000 0.00055 -0.00012 0.00043 -2.39653 D46 0.19930 -0.00001 0.00035 -0.00018 0.00018 0.19948 D47 -2.90599 0.00004 0.00296 0.00059 0.00355 -2.90243 D48 0.25443 0.00003 0.00349 -0.00006 0.00343 0.25787 D49 -0.27788 -0.00001 0.00181 0.00011 0.00192 -0.27596 D50 2.88254 -0.00002 0.00234 -0.00054 0.00180 2.88434 D51 2.27221 0.00002 0.00323 0.00053 0.00376 2.27597 D52 -0.85055 0.00001 0.00376 -0.00012 0.00364 -0.84691 D53 0.07029 -0.00003 -0.00407 -0.00064 -0.00471 0.06558 D54 3.09971 -0.00002 -0.00401 -0.00032 -0.00433 3.09538 D55 -2.50981 -0.00001 -0.00277 -0.00026 -0.00303 -2.51283 D56 0.51962 -0.00001 -0.00271 0.00007 -0.00265 0.51697 D57 1.23059 -0.00004 -0.00407 -0.00074 -0.00482 1.22577 D58 -2.02318 -0.00004 -0.00402 -0.00042 -0.00444 -2.02761 D59 -0.22120 0.00001 -0.00056 -0.00024 -0.00081 -0.22201 D60 -2.56223 0.00000 -0.00093 -0.00001 -0.00094 -2.56317 D61 2.27967 0.00001 0.00101 0.00008 0.00109 2.28076 D62 -0.06135 0.00001 0.00065 0.00031 0.00096 -0.06039 D63 3.13316 -0.00001 -0.00081 0.00030 -0.00050 3.13265 D64 -0.20134 -0.00001 -0.00080 -0.00023 -0.00103 -0.20237 D65 -0.02749 0.00000 -0.00135 0.00096 -0.00038 -0.02787 D66 2.92120 0.00000 -0.00134 0.00043 -0.00091 2.92029 D67 -2.83896 0.00001 0.00066 -0.00040 0.00026 -2.83870 D68 0.48093 0.00000 0.00004 -0.00004 0.00000 0.48093 D69 0.49172 0.00002 0.00060 0.00018 0.00080 0.49252 D70 -2.47158 0.00002 -0.00001 0.00055 0.00054 -2.47104 D71 -0.25528 -0.00005 -0.00166 -0.00003 -0.00169 -0.25697 D72 2.69597 -0.00005 -0.00104 -0.00039 -0.00142 2.69455 D73 2.76556 0.00004 0.00277 0.00026 0.00302 2.76858 D74 -0.26036 0.00004 0.00274 -0.00009 0.00265 -0.25771 D75 -0.06271 -0.00004 0.00093 -0.00052 0.00041 -0.06230 D76 3.06222 -0.00004 0.00049 -0.00017 0.00031 3.06254 D77 1.26733 0.00002 0.00062 0.00006 0.00068 1.26801 D78 -1.89092 0.00002 0.00018 0.00040 0.00058 -1.89034 D79 -2.68095 0.00000 0.00111 -0.00037 0.00074 -2.68021 D80 0.44398 0.00000 0.00067 -0.00002 0.00065 0.44463 D81 0.00785 0.00001 0.00004 0.00007 0.00011 0.00796 D82 3.13972 0.00000 0.00050 -0.00039 0.00011 3.13982 D83 -3.12158 0.00000 0.00014 0.00005 0.00019 -3.12139 D84 0.01029 -0.00000 0.00059 -0.00041 0.00018 0.01048 D85 -2.95423 0.00000 0.00049 -0.00004 0.00046 -2.95377 D86 0.18792 -0.00000 0.00061 -0.00022 0.00039 0.18830 D87 0.19749 0.00001 0.00002 0.00044 0.00046 0.19796 D88 -2.94355 0.00000 0.00013 0.00026 0.00039 -2.94316 D89 -3.13217 -0.00000 0.00018 -0.00023 -0.00004 -3.13221 D90 0.02197 -0.00001 0.00030 -0.00034 -0.00004 0.02193 D91 0.00888 -0.00000 0.00007 -0.00005 0.00002 0.00890 D92 -3.12017 -0.00000 0.00019 -0.00016 0.00003 -3.12014 D93 3.13410 0.00000 -0.00017 0.00023 0.00007 3.13417 D94 -0.00659 0.00001 -0.00034 0.00041 0.00007 -0.00652 D95 -0.00695 0.00000 -0.00006 0.00006 -0.00000 -0.00695 D96 3.13554 0.00000 -0.00023 0.00023 0.00000 3.13555 D97 -0.00472 -0.00000 0.00001 -0.00005 -0.00004 -0.00475 D98 -3.14011 -0.00000 -0.00001 0.00001 0.00000 -3.14010 D99 3.12454 0.00000 -0.00011 0.00006 -0.00004 3.12450 D100 -0.01085 0.00000 -0.00012 0.00012 -0.00000 -0.01085 D101 -0.00148 0.00000 -0.00011 0.00014 0.00003 -0.00145 D102 -3.13975 0.00000 -0.00017 0.00021 0.00003 -3.13972 D103 3.13393 0.00000 -0.00009 0.00008 -0.00001 3.13392 D104 -0.00434 0.00000 -0.00016 0.00014 -0.00001 -0.00435 D105 0.00338 -0.00000 0.00012 -0.00013 -0.00001 0.00337 D106 -3.13996 -0.00000 0.00006 -0.00006 -0.00000 -3.13996 D107 -3.14154 -0.00000 0.00019 -0.00020 -0.00001 -3.14155 D108 -0.00169 -0.00000 0.00013 -0.00013 -0.00000 -0.00170 D109 0.00090 0.00000 -0.00004 0.00003 -0.00001 0.00089 D110 3.14158 -0.00000 0.00013 -0.00015 -0.00001 3.14157 D111 -3.13895 -0.00000 0.00002 -0.00003 -0.00001 -3.13896 D112 0.00173 -0.00000 0.00019 -0.00021 -0.00002 0.00172 Item Value Threshold Converged? Maximum Force 0.000351 0.000002 NO RMS Force 0.000054 0.000001 NO Maximum Displacement 0.015974 0.000006 NO RMS Displacement 0.002182 0.000004 NO Predicted change in Energy=-1.700077D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.707869 5.251162 7.300229 2 9 0 -1.101294 8.022021 3.909728 3 9 0 3.914518 9.704530 3.999804 4 8 0 3.116984 5.635747 4.847705 5 1 0 3.287973 5.420083 3.909002 6 7 0 5.249861 7.461626 0.930563 7 7 0 4.365886 6.043842 2.440334 8 7 0 4.968462 7.083598 3.065756 9 7 0 2.059226 7.508837 8.468306 10 7 0 -0.519326 9.403543 15.382239 11 6 0 4.558788 6.319985 1.162916 12 6 0 5.484976 7.915667 2.150087 13 6 0 4.956912 7.167629 4.516197 14 6 0 3.555784 6.924841 5.046983 15 6 0 2.444292 8.028966 4.942178 16 6 0 1.082340 7.557777 4.606469 17 6 0 0.135379 8.436525 4.226963 18 6 0 0.377834 9.855629 4.391116 19 6 0 1.666320 10.257580 4.348664 20 6 0 2.681303 9.395095 4.455195 21 6 0 3.106350 7.547377 6.299737 22 6 0 2.325300 6.879442 7.360703 23 6 0 1.051200 5.472730 8.868580 24 6 0 1.336734 6.724375 9.339324 25 6 0 0.939503 7.283330 10.646212 26 6 0 0.403831 6.471968 11.654177 27 6 0 0.025020 7.012331 12.872301 28 6 0 0.184138 8.383921 13.101821 29 6 0 0.724922 9.203993 12.105634 30 6 0 1.098244 8.652782 10.890044 31 6 0 -0.204662 8.948206 14.363046 32 1 0 4.187998 5.674190 0.380362 33 1 0 6.008915 8.822568 2.412051 34 1 0 0.852078 6.503525 4.686230 35 1 0 -0.451984 10.486781 4.704195 36 1 0 3.747151 8.322560 6.707130 37 1 0 0.490252 4.681963 9.344723 38 1 0 0.289134 5.405065 11.497660 39 1 0 -0.387530 6.377081 13.647779 40 1 0 0.848815 10.265869 12.285786 41 1 0 1.517671 9.281491 10.113876 42 1 0 5.343733 8.141618 4.802802 43 1 0 5.604095 6.388147 4.926393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.202361 0.000000 3 F 5.966120 5.291250 0.000000 4 O 2.854538 4.936394 4.232020 0.000000 5 H 3.745089 5.102524 4.330969 0.978219 0.000000 6 N 7.616069 7.037517 4.029144 4.819440 4.109501 7 N 5.595710 5.996864 4.004537 2.742578 1.925605 8 N 5.649784 6.199586 2.975320 2.949507 2.510456 9 N 2.566116 5.570716 5.313255 4.211421 5.163329 10 N 9.355295 11.570040 12.219222 11.764159 12.727870 11 C 6.851039 6.517549 4.462978 4.015552 3.156863 12 C 6.920266 6.818108 3.014602 4.252360 3.761454 13 C 4.688279 6.148143 2.790898 2.417002 2.491578 14 C 3.360523 4.917879 2.991979 1.376235 1.905524 15 C 3.717381 3.692856 2.420154 2.487758 2.930106 16 C 3.601125 2.338639 3.605250 2.809301 3.149764 17 C 4.697257 1.342317 3.992659 4.137590 4.374800 18 C 5.606518 2.404512 3.561473 5.051616 5.326858 19 C 5.811857 3.584701 2.341359 4.869786 5.120981 20 C 5.119959 4.060901 1.350536 3.804810 4.057967 21 C 2.868682 4.862274 3.255171 2.400592 3.205306 22 C 1.742462 4.995625 4.669301 2.913537 3.869200 23 C 1.714652 5.976816 7.057740 4.523436 5.440896 24 C 2.542834 6.091665 6.636020 4.952680 5.915819 25 C 3.989448 7.077482 7.673830 6.409262 7.374077 26 C 4.706139 8.040184 9.020188 7.374857 8.331415 27 C 6.081257 9.089322 10.054717 8.709154 9.670722 28 C 6.767156 9.288589 9.925041 9.180658 10.145248 29 C 6.299442 8.479682 8.725166 8.433971 9.384668 30 C 4.982914 7.345791 7.517511 7.048948 7.998763 31 C 8.198127 10.532504 11.177497 10.608837 11.572951 32 H 7.363053 6.778299 5.423909 4.594094 3.650467 33 H 7.426186 7.310198 2.772241 4.944847 4.606658 34 H 3.022215 2.593154 4.482873 2.430826 2.776962 35 H 6.230253 2.669799 4.491594 6.024173 6.347522 36 H 3.734156 5.605641 3.044251 3.327692 4.057677 37 H 2.446739 6.574814 8.094438 5.294581 6.157851 38 H 4.433387 8.146071 9.372655 7.229928 8.159718 39 H 6.778627 9.901764 11.075331 9.501184 10.453179 40 H 7.123274 8.887977 8.852747 9.050286 9.980063 41 H 4.918977 6.851037 6.580707 6.601652 7.519635 42 H 5.273651 6.507708 2.264984 3.352584 3.525874 43 H 4.701958 6.976059 3.835575 2.599619 2.708626 6 7 8 9 10 6 N 0.000000 7 N 2.251873 0.000000 8 N 2.186581 1.354748 0.000000 9 N 8.185349 6.618408 6.150775 0.000000 10 N 15.681375 14.235371 13.681876 7.618485 0.000000 11 C 1.354590 1.321085 2.090870 7.812164 15.410540 12 C 1.322373 2.200075 1.340736 7.198692 14.606686 13 C 3.609574 2.433396 1.452919 4.912451 12.371717 14 C 4.483631 2.868282 2.438467 3.779708 11.382795 15 C 4.928098 3.727259 3.284222 3.585023 10.939259 16 C 5.557856 4.214952 4.207207 3.983777 11.049407 17 C 6.162354 5.178239 5.151456 4.748766 11.216236 18 C 6.437649 5.851481 5.524002 4.995797 11.036941 19 C 5.687051 5.355835 4.756486 4.968039 11.280346 20 C 4.770620 4.257743 3.536192 4.477724 11.386150 21 C 5.781870 4.329208 3.760477 2.408452 9.954030 22 C 7.087926 5.391868 5.047232 1.301429 8.877389 23 C 9.197639 7.255043 7.184192 2.306960 7.768243 24 C 9.303943 7.565378 7.257833 1.376970 6.865838 25 C 10.630372 8.978467 8.586951 2.459250 5.390124 26 C 11.809289 10.038728 9.745303 3.737004 4.831646 27 C 13.042467 11.340504 10.982305 4.876442 3.509130 28 C 13.215585 11.688896 11.193891 5.074563 2.595149 29 C 12.181672 10.800981 10.208972 4.228957 3.510572 30 C 10.855691 9.427706 8.869070 2.845507 4.833218 31 C 14.573721 13.094895 12.564503 6.476491 1.159785 32 H 2.150628 2.100422 3.131596 8.562268 16.159309 33 H 2.150147 3.228260 2.129293 7.348753 14.532077 34 H 5.862038 4.195498 4.461731 4.095358 11.166713 35 H 7.476824 6.933732 6.606615 5.416904 10.733059 36 H 6.030595 4.876570 4.035621 2.571571 9.727737 37 H 10.058751 8.034042 8.077601 3.349776 7.730729 38 H 11.853345 9.953045 9.788289 4.090974 5.633062 39 H 13.952921 12.178375 11.881289 5.839044 3.490730 40 H 12.496963 11.275115 10.588073 4.862044 3.493342 41 H 10.078412 8.802155 8.149521 2.478606 5.649770 42 H 3.932611 3.307280 2.068227 4.962290 12.161103 43 H 4.152649 2.798606 2.085582 5.134899 12.486538 11 12 13 14 15 11 C 0.000000 12 C 2.092494 0.000000 13 C 3.481594 2.537102 0.000000 14 C 4.056827 3.618773 1.517841 0.000000 15 C 4.655592 4.129693 2.690097 1.570188 0.000000 16 C 5.047364 5.054216 3.895212 2.590866 1.479741 17 C 5.782273 5.762195 4.994090 3.828419 2.451268 18 C 6.356291 5.904961 5.311210 4.372533 2.812581 19 C 5.832669 4.990033 4.517064 3.894210 2.433972 20 C 4.880610 3.919542 3.184921 2.686463 1.469570 21 C 5.477500 4.797197 2.598039 1.469332 1.585313 22 C 6.611659 6.181248 3.885827 2.620964 2.680453 23 C 8.508718 8.412161 6.088556 4.794390 4.887912 24 C 8.797660 8.385238 6.046877 4.836172 4.718425 25 C 10.196086 9.656361 7.330078 6.190704 5.946123 26 C 11.285093 10.873363 8.495013 7.334502 7.186004 27 C 12.575536 12.066193 9.704234 8.585427 8.353040 28 C 12.881571 12.176150 9.898064 8.853097 8.474318 29 C 11.948185 11.109942 8.925025 7.939324 7.460029 30 C 10.584627 9.806814 7.597429 6.570133 6.130098 31 C 14.277305 13.512752 11.259340 10.248121 9.829278 32 H 1.080243 3.136605 4.463935 4.872491 5.421775 33 H 3.150576 1.079633 2.876277 4.069655 4.442734 34 H 5.117337 5.467167 4.161684 2.760014 2.219826 35 H 7.416919 6.955687 6.348879 5.372813 3.806034 36 H 5.950410 4.894102 2.756370 2.178607 2.213300 37 H 9.283214 9.336321 7.031660 5.735726 5.865416 38 H 11.219357 10.985309 8.581120 7.388638 7.382677 39 H 13.429115 13.001942 10.610081 9.477524 9.302442 40 H 12.371425 11.390778 9.318909 8.419645 7.840782 41 H 9.906493 9.001495 6.901507 5.948202 5.401288 42 H 4.145269 2.666064 1.086475 2.176450 2.904975 43 H 3.906543 3.171022 1.093023 2.120887 3.560463 16 17 18 19 20 16 C 0.000000 17 C 1.346461 0.000000 18 C 2.413054 1.448995 0.000000 19 C 2.774245 2.382191 1.350393 0.000000 20 C 2.440350 2.729959 2.349929 1.336197 0.000000 21 C 2.638917 3.730100 4.051624 3.636698 2.645196 22 C 3.096916 4.128025 4.633439 4.573669 3.859692 23 C 4.744889 5.582778 6.301659 6.610810 6.125369 24 C 4.812399 5.523671 5.933717 6.123630 5.726721 25 C 6.047662 6.571395 6.786636 7.002395 6.769204 26 C 7.163067 7.687331 8.012608 8.324377 8.096721 27 C 8.351013 8.762555 8.952057 9.267033 9.142269 28 C 8.582557 8.875148 8.836279 9.073325 9.056625 29 C 7.686042 7.937885 7.749766 7.884596 7.898935 30 C 6.378291 6.735764 6.648450 6.759271 6.668162 31 C 9.938835 10.154685 10.030060 10.271459 10.329280 32 H 5.572521 6.233021 6.934546 6.566106 5.720098 33 H 5.539523 6.159656 6.057474 4.966675 3.946546 34 H 1.082048 2.112125 3.398323 3.856147 3.429376 35 H 3.307985 2.185473 1.088563 2.160126 3.327351 36 H 3.478345 4.382820 4.366522 3.692767 2.712485 37 H 5.574219 6.357211 7.163636 7.578341 7.135951 38 H 7.263047 7.878860 8.385604 8.749383 8.440328 39 H 9.235791 9.657459 9.918260 10.283488 10.150357 40 H 8.146177 8.294584 7.919339 7.979116 8.089155 41 H 5.787247 6.105771 5.863348 5.849147 5.778202 42 H 4.305681 5.248382 5.269485 4.266955 2.963202 43 H 4.681523 5.881489 6.294741 5.550888 4.219772 21 22 23 24 25 21 C 0.000000 22 C 1.477100 0.000000 23 C 3.889313 2.424018 0.000000 24 C 3.612196 2.217262 1.367386 0.000000 25 C 4.863824 3.588611 2.539828 1.475866 0.000000 26 C 6.093450 4.721440 3.029375 2.508498 1.400444 27 C 7.278699 5.973832 4.410578 3.779609 2.421816 28 C 7.450333 6.309395 5.210294 4.270709 2.794976 29 C 6.490301 5.520789 4.950485 3.765009 2.421756 30 C 5.130821 4.136018 3.768455 2.486033 1.400018 31 C 8.828480 7.727438 6.621577 5.706059 4.230340 32 H 6.302205 7.324441 9.051515 9.460211 10.887136 33 H 5.016484 6.467915 8.802677 8.615034 9.791303 34 H 2.962225 3.076444 4.312104 4.683476 6.011417 35 H 4.883399 5.270980 6.688973 6.232144 6.892452 36 H 1.085128 2.128710 4.479012 3.910594 4.947651 37 H 4.932190 3.483195 1.080133 2.210884 2.943265 38 H 6.288451 4.840886 2.738136 2.737967 2.162366 39 H 8.220128 6.865795 5.072330 4.653653 3.404660 40 H 6.951219 6.156650 5.890028 4.632697 3.404697 41 H 4.480927 3.741933 4.034230 2.677967 2.147162 42 H 2.756778 4.152937 6.486861 6.216483 7.367452 43 H 3.077113 4.113117 6.091607 6.147957 7.434790 26 27 28 29 30 26 C 0.000000 27 C 1.385394 0.000000 28 C 2.408216 1.399735 0.000000 29 C 2.787629 2.425082 1.399055 0.000000 30 C 2.412894 2.787872 2.408284 1.385952 0.000000 31 C 3.720214 2.454116 1.435364 2.454682 3.721100 32 H 11.918694 13.235163 13.609153 12.725345 11.352180 33 H 11.061609 12.186091 12.181610 11.046793 9.798974 34 H 6.982421 8.243462 8.648943 7.896598 6.570176 35 H 8.071764 8.889167 8.680253 7.603416 6.635622 36 H 6.251060 7.319856 7.320580 6.249371 4.962109 37 H 2.923211 4.253336 5.283369 5.303438 4.304076 38 H 1.084406 2.131361 3.384958 3.871873 3.401694 39 H 2.147023 1.084024 2.156916 3.406934 3.871879 40 H 3.871772 3.407072 2.156254 1.084151 2.147641 41 H 3.392135 3.871176 3.392898 2.145124 1.083342 42 H 8.609977 9.730407 9.775165 8.705941 7.439085 43 H 8.503696 9.728985 10.009829 9.125613 7.810019 31 32 33 34 35 31 C 0.000000 32 H 15.017659 0.000000 33 H 13.470360 4.166027 0.000000 34 H 10.036630 5.509687 6.094492 0.000000 35 H 9.783750 7.961532 7.054555 4.191327 0.000000 36 H 8.638362 6.872859 4.879887 3.971697 5.131114 37 H 6.623239 9.747697 9.780705 5.015034 7.491209 38 H 4.583462 11.784222 11.266922 6.922363 8.516118 39 H 2.675021 14.051827 13.158135 9.047761 9.842839 40 H 2.676015 13.189874 11.233895 8.479888 7.695544 41 H 4.597059 10.718421 8.927486 6.133470 5.881914 42 H 11.083029 5.194410 2.573296 4.782459 6.252987 43 H 11.373037 4.814713 3.523096 4.759481 7.316028 36 37 38 39 40 36 H 0.000000 37 H 5.551417 0.000000 38 H 6.589297 2.280014 0.000000 39 H 8.309818 4.707464 2.454730 0.000000 40 H 6.580137 6.321267 4.955986 4.301889 0.000000 41 H 4.182828 4.775232 4.295444 4.955185 2.476603 42 H 2.491642 7.493633 8.823765 10.686187 8.983974 43 H 3.218885 6.970229 8.508632 10.581222 9.581758 41 42 43 41 H 0.000000 42 H 6.644213 0.000000 43 H 7.209735 1.776999 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3254319 0.0643071 0.0619238 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.4587053505 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.4245689482 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000482 0.000509 -0.000506 Rot= 1.000000 -0.000014 0.000019 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36435675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3222 3158. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1918. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2388 1627. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191062 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000045695 -0.000074574 0.000041854 2 9 -0.000162027 -0.000110751 -0.000035633 3 9 -0.000149029 -0.000037333 0.000101193 4 8 -0.000041755 -0.000075856 -0.000266437 5 1 -0.000010507 0.000033858 0.000262018 6 7 0.000048358 0.000111713 -0.000377379 7 7 0.000009476 0.000036590 0.000083830 8 7 0.000129888 -0.000053952 -0.000307094 9 7 0.000006259 0.000085250 0.000101483 10 7 -0.000019588 0.000057299 0.000104479 11 6 0.000000143 -0.000081831 0.000184624 12 6 -0.000138686 -0.000006635 0.000321610 13 6 -0.000087888 0.000049372 0.000023954 14 6 0.000250474 0.000009309 -0.000004539 15 6 -0.000119027 -0.000002102 0.000244200 16 6 -0.000006508 0.000124436 -0.000013200 17 6 0.000224057 0.000030458 -0.000000244 18 6 -0.000154590 0.000060048 0.000041890 19 6 0.000059738 0.000003305 -0.000097468 20 6 0.000160605 0.000009811 -0.000061326 21 6 -0.000086547 -0.000019962 -0.000130329 22 6 0.000025281 -0.000036774 -0.000043014 23 6 -0.000003673 0.000022124 -0.000017678 24 6 0.000025085 -0.000026398 -0.000013935 25 6 -0.000000549 0.000089888 -0.000007881 26 6 0.000021315 -0.000100876 -0.000071620 27 6 -0.000062988 0.000034909 0.000178877 28 6 0.000029019 -0.000076917 -0.000092830 29 6 -0.000012232 0.000182120 0.000109253 30 6 0.000007702 -0.000130738 -0.000060083 31 6 0.000008816 -0.000071299 -0.000109714 32 1 0.000007144 0.000016304 0.000024865 33 1 0.000015805 -0.000052247 0.000017622 34 1 0.000005898 0.000007111 -0.000006278 35 1 0.000048947 -0.000019284 0.000013767 36 1 -0.000002532 -0.000005729 -0.000049171 37 1 0.000032888 0.000001056 -0.000050426 38 1 -0.000006180 0.000050277 0.000022561 39 1 0.000019101 0.000004187 -0.000047712 40 1 0.000001569 -0.000048036 -0.000029621 41 1 -0.000016566 0.000014933 0.000020815 42 1 0.000022241 -0.000037972 0.000007379 43 1 -0.000033244 0.000034909 -0.000012663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377379 RMS 0.000096911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260708 RMS 0.000046957 Search for a local minimum. Step number 10 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.10D-06 DEPred=-1.70D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 5.0454D-01 4.9462D-02 Trust test= 1.24D+00 RLast= 1.65D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00216 0.00635 0.01051 0.01090 0.01137 Eigenvalues --- 0.01448 0.01526 0.01624 0.01661 0.01697 Eigenvalues --- 0.01788 0.01827 0.01851 0.01947 0.02087 Eigenvalues --- 0.02099 0.02105 0.02152 0.02153 0.02158 Eigenvalues --- 0.02187 0.02188 0.02213 0.02214 0.02217 Eigenvalues --- 0.02321 0.02385 0.02410 0.02480 0.02486 Eigenvalues --- 0.02526 0.02570 0.02626 0.02913 0.03002 Eigenvalues --- 0.04079 0.04628 0.05095 0.05671 0.06533 Eigenvalues --- 0.06669 0.09156 0.09308 0.10953 0.12763 Eigenvalues --- 0.12839 0.15820 0.15938 0.15989 0.15999 Eigenvalues --- 0.16000 0.16001 0.16005 0.16022 0.16111 Eigenvalues --- 0.16664 0.17564 0.17902 0.20402 0.20887 Eigenvalues --- 0.22017 0.22799 0.22983 0.23147 0.23433 Eigenvalues --- 0.23940 0.24160 0.24257 0.24317 0.24639 Eigenvalues --- 0.24955 0.25000 0.25018 0.25578 0.25729 Eigenvalues --- 0.28505 0.30015 0.30499 0.30834 0.32580 Eigenvalues --- 0.33007 0.33478 0.33988 0.34452 0.34999 Eigenvalues --- 0.35011 0.35149 0.35219 0.35309 0.35378 Eigenvalues --- 0.35423 0.35431 0.35569 0.35629 0.35726 Eigenvalues --- 0.35922 0.35951 0.36379 0.37345 0.40324 Eigenvalues --- 0.41940 0.42547 0.43515 0.45825 0.46321 Eigenvalues --- 0.46790 0.47917 0.48115 0.49280 0.49579 Eigenvalues --- 0.50143 0.51173 0.52035 0.53221 0.54281 Eigenvalues --- 0.55162 0.56814 0.57632 0.59283 0.61826 Eigenvalues --- 0.63386 0.70113 1.28569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.37125200D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47135 -0.00503 -0.34165 -0.14371 -0.09488 RFO-DIIS coefs: -0.00293 0.19536 -0.05596 -0.00319 -0.01937 Iteration 1 RMS(Cart)= 0.00266741 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000471 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29278 0.00004 0.00029 -0.00001 0.00028 3.29305 R2 3.24022 -0.00006 -0.00001 -0.00012 -0.00013 3.24009 R3 2.53661 0.00019 -0.00058 0.00047 -0.00011 2.53650 R4 2.55214 -0.00018 0.00075 -0.00046 0.00029 2.55243 R5 1.84857 -0.00026 -0.00014 -0.00021 -0.00036 1.84821 R6 2.60071 0.00006 0.00019 -0.00005 0.00014 2.60084 R7 2.55980 0.00014 0.00014 0.00011 0.00025 2.56005 R8 2.49892 0.00021 -0.00026 0.00040 0.00013 2.49906 R9 2.56010 -0.00015 0.00039 -0.00032 0.00007 2.56018 R10 2.49649 -0.00004 -0.00013 0.00001 -0.00012 2.49637 R11 2.53362 -0.00016 0.00027 -0.00033 -0.00007 2.53356 R12 2.74562 0.00006 -0.00014 0.00013 -0.00001 2.74561 R13 2.45934 0.00011 -0.00013 0.00016 0.00003 2.45938 R14 2.60210 0.00001 0.00038 -0.00020 0.00018 2.60227 R15 2.19168 0.00012 0.00004 0.00003 0.00008 2.19176 R16 2.04136 -0.00003 -0.00007 0.00001 -0.00006 2.04131 R17 2.04021 -0.00003 -0.00009 0.00001 -0.00008 2.04013 R18 2.86830 -0.00002 0.00039 -0.00021 0.00018 2.86848 R19 2.05314 -0.00003 -0.00015 -0.00001 -0.00015 2.05299 R20 2.06551 -0.00005 -0.00028 0.00009 -0.00019 2.06533 R21 2.96723 0.00009 0.00018 0.00065 0.00083 2.96805 R22 2.77664 -0.00002 -0.00030 0.00004 -0.00026 2.77638 R23 2.79630 -0.00006 -0.00050 -0.00007 -0.00057 2.79573 R24 2.77708 -0.00001 -0.00001 -0.00002 -0.00003 2.77706 R25 2.99581 -0.00007 -0.00022 -0.00022 -0.00044 2.99537 R26 2.54444 -0.00005 0.00032 -0.00020 0.00013 2.54457 R27 2.04478 -0.00001 -0.00004 0.00003 -0.00001 2.04476 R28 2.73820 0.00003 -0.00017 -0.00004 -0.00021 2.73800 R29 2.55187 0.00008 0.00018 0.00014 0.00031 2.55219 R30 2.05709 -0.00004 0.00005 -0.00009 -0.00003 2.05705 R31 2.52505 0.00003 -0.00030 0.00024 -0.00007 2.52498 R32 2.79131 0.00002 0.00013 0.00001 0.00013 2.79145 R33 2.05059 -0.00002 -0.00011 0.00004 -0.00007 2.05052 R34 2.58399 0.00001 -0.00004 0.00002 -0.00001 2.58397 R35 2.04116 -0.00004 -0.00007 -0.00002 -0.00010 2.04106 R36 2.78898 0.00003 -0.00005 0.00007 0.00002 2.78900 R37 2.64646 0.00004 0.00012 -0.00003 0.00009 2.64654 R38 2.64565 -0.00004 0.00044 -0.00033 0.00011 2.64576 R39 2.61802 0.00008 -0.00025 0.00027 0.00002 2.61804 R40 2.04923 -0.00005 -0.00012 -0.00002 -0.00014 2.04909 R41 2.64512 -0.00003 0.00027 -0.00022 0.00006 2.64518 R42 2.04851 -0.00004 -0.00005 -0.00005 -0.00010 2.04841 R43 2.64383 0.00001 0.00019 -0.00009 0.00009 2.64392 R44 2.71245 -0.00001 -0.00032 0.00018 -0.00015 2.71230 R45 2.61907 0.00007 -0.00035 0.00030 -0.00005 2.61902 R46 2.04875 -0.00005 0.00001 -0.00010 -0.00009 2.04866 R47 2.04722 -0.00001 -0.00014 0.00007 -0.00007 2.04715 A1 1.55400 -0.00002 0.00030 -0.00026 0.00004 1.55404 A2 1.86473 0.00002 -0.00004 0.00031 0.00026 1.86500 A3 1.79455 -0.00020 0.00054 -0.00053 0.00001 1.79457 A4 1.79366 -0.00003 0.00023 -0.00010 0.00013 1.79378 A5 1.90961 0.00010 -0.00011 0.00010 -0.00001 1.90961 A6 2.09638 -0.00009 -0.00053 0.00017 -0.00036 2.09601 A7 2.27702 -0.00001 0.00066 -0.00029 0.00037 2.27739 A8 1.94992 -0.00005 0.00003 -0.00010 -0.00007 1.94985 A9 2.00041 0.00009 -0.00041 0.00029 -0.00012 2.00029 A10 2.15879 -0.00004 0.00036 -0.00022 0.00014 2.15893 A11 2.12398 -0.00005 0.00005 -0.00007 -0.00002 2.12396 A12 1.92651 0.00004 -0.00025 0.00024 -0.00002 1.92649 A13 2.21239 0.00000 0.00042 -0.00012 0.00030 2.21269 A14 2.14428 -0.00005 -0.00016 -0.00012 -0.00028 2.14399 A15 1.92537 0.00003 -0.00043 0.00032 -0.00011 1.92526 A16 1.88847 0.00001 0.00054 -0.00015 0.00039 1.88887 A17 1.90572 -0.00003 0.00013 -0.00020 -0.00007 1.90565 A18 1.96038 -0.00000 0.00060 -0.00030 0.00031 1.96069 A19 1.87682 -0.00001 -0.00091 0.00042 -0.00049 1.87633 A20 1.90657 -0.00001 0.00005 -0.00011 -0.00006 1.90652 A21 1.97525 -0.00000 -0.00055 0.00028 -0.00027 1.97498 A22 2.00787 -0.00000 -0.00046 0.00013 -0.00032 2.00755 A23 2.00732 -0.00002 0.00014 -0.00010 0.00004 2.00736 A24 2.11487 0.00001 0.00068 -0.00024 0.00043 2.11530 A25 2.10917 0.00004 0.00055 -0.00007 0.00048 2.10965 A26 2.02947 0.00005 -0.00061 0.00003 -0.00058 2.02889 A27 2.16716 -0.00003 -0.00069 -0.00010 -0.00078 2.16638 A28 1.94903 -0.00004 0.00036 -0.00012 0.00024 1.94927 A29 2.07364 0.00003 0.00023 0.00034 0.00056 2.07421 A30 2.09303 0.00002 0.00060 -0.00001 0.00058 2.09361 A31 2.09837 0.00006 0.00049 -0.00004 0.00045 2.09882 A32 2.08218 -0.00003 -0.00019 0.00006 -0.00014 2.08205 A33 2.10248 -0.00003 -0.00030 -0.00001 -0.00031 2.10217 A34 2.10950 -0.00007 0.00034 -0.00042 -0.00008 2.10942 A35 2.07528 0.00006 0.00025 0.00009 0.00034 2.07562 A36 2.08238 0.00001 -0.00063 0.00027 -0.00036 2.08202 A37 2.03489 -0.00006 0.00022 -0.00000 0.00022 2.03511 A38 2.06334 0.00005 -0.00025 0.00018 -0.00006 2.06328 A39 2.16980 0.00001 0.00011 -0.00023 -0.00012 2.16968 A40 2.12957 -0.00000 -0.00005 -0.00029 -0.00034 2.12923 A41 2.06235 -0.00003 -0.00054 0.00006 -0.00048 2.06187 A42 2.11629 0.00000 0.00008 -0.00024 -0.00015 2.11614 A43 2.09897 0.00002 0.00050 0.00021 0.00070 2.09967 A44 2.19266 0.00001 -0.00030 0.00022 -0.00008 2.19259 A45 2.02877 -0.00005 -0.00025 -0.00010 -0.00034 2.02843 A46 2.13132 -0.00001 -0.00019 0.00017 -0.00002 2.13130 A47 1.92954 -0.00004 0.00031 -0.00048 -0.00016 1.92938 A48 1.94510 0.00003 0.00027 -0.00007 0.00020 1.94530 A49 1.99218 0.00001 -0.00025 0.00020 -0.00005 1.99213 A50 2.19568 -0.00001 -0.00029 0.00010 -0.00018 2.19549 A51 2.09522 0.00000 0.00053 -0.00030 0.00023 2.09546 A52 1.93179 0.00005 -0.00030 0.00031 0.00001 1.93180 A53 2.10307 -0.00007 0.00056 -0.00051 0.00005 2.10312 A54 2.24826 0.00002 -0.00026 0.00020 -0.00006 2.24820 A55 1.99685 0.00001 0.00023 -0.00015 0.00008 1.99692 A56 2.07784 0.00000 0.00009 -0.00003 0.00006 2.07790 A57 2.20846 -0.00001 -0.00031 0.00017 -0.00014 2.20832 A58 2.11867 -0.00001 -0.00026 0.00015 -0.00012 2.11855 A59 2.08767 0.00001 0.00007 -0.00001 0.00006 2.08773 A60 2.07685 -0.00000 0.00020 -0.00013 0.00006 2.07691 A61 2.10768 -0.00000 -0.00010 0.00006 -0.00004 2.10764 A62 2.10201 0.00002 0.00009 0.00000 0.00009 2.10211 A63 2.07343 -0.00002 0.00001 -0.00006 -0.00005 2.07337 A64 2.08897 -0.00003 -0.00012 0.00001 -0.00012 2.08885 A65 2.09959 -0.00001 -0.00006 -0.00002 -0.00007 2.09951 A66 2.09461 0.00004 0.00018 0.00001 0.00019 2.09481 A67 2.09620 0.00006 0.00025 -0.00002 0.00024 2.09643 A68 2.09268 -0.00003 -0.00017 0.00004 -0.00013 2.09255 A69 2.09430 -0.00003 -0.00008 -0.00002 -0.00011 2.09420 A70 2.08922 -0.00005 -0.00013 -0.00006 -0.00019 2.08903 A71 2.09436 0.00005 0.00012 0.00007 0.00018 2.09455 A72 2.09960 0.00000 0.00001 -0.00000 0.00000 2.09961 A73 2.10743 0.00003 -0.00010 0.00015 0.00005 2.10748 A74 2.07921 0.00001 0.00012 -0.00004 0.00008 2.07928 A75 2.09655 -0.00004 -0.00002 -0.00011 -0.00012 2.09643 A76 3.14096 0.00003 0.00037 -0.00005 0.00032 3.14128 A77 3.14124 0.00002 -0.00015 0.00078 0.00063 3.14187 D1 0.00717 0.00001 0.00022 -0.00019 0.00002 0.00719 D2 3.13287 0.00001 -0.00037 0.00035 -0.00002 3.13285 D3 -0.00820 -0.00000 -0.00024 0.00019 -0.00005 -0.00825 D4 3.12232 -0.00000 -0.00017 0.00008 -0.00009 3.12222 D5 -0.85760 0.00003 0.00143 0.00056 0.00199 -0.85560 D6 1.67718 0.00005 0.00122 0.00071 0.00193 1.67911 D7 2.90180 -0.00001 0.00103 0.00044 0.00147 2.90327 D8 -0.00803 0.00001 -0.00002 0.00012 0.00010 -0.00792 D9 3.13439 -0.00000 -0.00000 -0.00005 -0.00005 3.13434 D10 0.00666 -0.00000 -0.00011 0.00004 -0.00007 0.00659 D11 -3.13018 -0.00003 -0.00025 -0.00025 -0.00050 -3.13068 D12 -0.00140 0.00001 -0.00021 0.00024 0.00004 -0.00136 D13 3.12218 0.00000 0.00070 -0.00063 0.00007 3.12225 D14 0.00595 -0.00002 0.00014 -0.00023 -0.00009 0.00587 D15 -3.13644 0.00000 0.00012 -0.00006 0.00006 -3.13638 D16 -0.00353 -0.00001 0.00021 -0.00019 0.00002 -0.00351 D17 3.13353 0.00002 0.00034 0.00009 0.00044 3.13396 D18 -3.12464 0.00001 -0.00080 0.00080 -0.00000 -3.12465 D19 0.01242 0.00003 -0.00066 0.00108 0.00041 0.01283 D20 -0.83229 -0.00000 -0.00341 -0.00001 -0.00342 -0.83571 D21 -2.98313 -0.00002 -0.00424 0.00025 -0.00400 -2.98713 D22 1.22666 -0.00001 -0.00469 0.00057 -0.00412 1.22254 D23 2.28697 -0.00002 -0.00230 -0.00109 -0.00339 2.28358 D24 0.13613 -0.00004 -0.00313 -0.00083 -0.00396 0.13217 D25 -1.93727 -0.00002 -0.00358 -0.00051 -0.00409 -1.94135 D26 -0.00399 -0.00001 -0.00012 0.00013 0.00001 -0.00398 D27 -3.13069 -0.00001 0.00043 -0.00038 0.00005 -3.13064 D28 -0.00261 0.00000 -0.00007 0.00002 -0.00005 -0.00266 D29 -3.13526 0.00001 -0.00029 0.00026 -0.00003 -3.13529 D30 1.17446 -0.00003 0.00043 -0.00009 0.00033 1.17480 D31 -1.31882 -0.00005 0.00114 -0.00042 0.00072 -1.31810 D32 -2.62498 -0.00001 0.00066 0.00003 0.00070 -2.62428 D33 -3.00034 0.00000 0.00123 -0.00025 0.00097 -2.99937 D34 0.78956 -0.00001 0.00193 -0.00058 0.00135 0.79091 D35 -0.51660 0.00002 0.00146 -0.00013 0.00133 -0.51527 D36 -0.90217 -0.00001 0.00106 -0.00029 0.00077 -0.90141 D37 2.88773 -0.00003 0.00176 -0.00062 0.00115 2.88888 D38 1.58157 0.00000 0.00129 -0.00016 0.00113 1.58270 D39 -0.02976 -0.00005 -0.00027 -0.00065 -0.00092 -0.03067 D40 -2.58499 -0.00001 0.00142 -0.00025 0.00117 -2.58382 D41 2.45234 -0.00003 -0.00102 -0.00027 -0.00128 2.45106 D42 -0.10289 0.00001 0.00068 0.00013 0.00080 -0.10209 D43 0.07601 0.00003 0.00057 0.00020 0.00077 0.07677 D44 2.67201 0.00001 0.00005 0.00029 0.00034 2.67235 D45 -2.39653 0.00000 0.00056 -0.00006 0.00050 -2.39603 D46 0.19948 -0.00002 0.00005 0.00003 0.00008 0.19955 D47 -2.90243 0.00003 0.00410 0.00037 0.00447 -2.89796 D48 0.25787 0.00002 0.00423 -0.00016 0.00407 0.26194 D49 -0.27596 -0.00001 0.00231 0.00003 0.00234 -0.27363 D50 2.88434 -0.00002 0.00245 -0.00051 0.00194 2.88628 D51 2.27597 0.00001 0.00438 0.00034 0.00472 2.28069 D52 -0.84691 0.00000 0.00451 -0.00019 0.00432 -0.84259 D53 0.06558 -0.00002 -0.00569 -0.00037 -0.00606 0.05952 D54 3.09538 -0.00002 -0.00532 -0.00006 -0.00537 3.09000 D55 -2.51283 -0.00001 -0.00380 -0.00003 -0.00383 -2.51667 D56 0.51697 -0.00001 -0.00343 0.00027 -0.00315 0.51381 D57 1.22577 -0.00004 -0.00575 -0.00048 -0.00623 1.21954 D58 -2.02761 -0.00003 -0.00538 -0.00017 -0.00555 -2.03317 D59 -0.22201 0.00000 -0.00072 -0.00053 -0.00125 -0.22327 D60 -2.56317 0.00001 -0.00134 -0.00002 -0.00136 -2.56453 D61 2.28076 0.00000 0.00143 -0.00022 0.00121 2.28197 D62 -0.06039 0.00001 0.00081 0.00030 0.00111 -0.05929 D63 3.13265 -0.00000 -0.00095 0.00032 -0.00063 3.13203 D64 -0.20237 -0.00000 -0.00120 -0.00000 -0.00120 -0.20357 D65 -0.02787 0.00001 -0.00109 0.00086 -0.00022 -0.02809 D66 2.92029 0.00001 -0.00134 0.00054 -0.00080 2.91949 D67 -2.83870 -0.00001 0.00079 -0.00063 0.00016 -2.83853 D68 0.48093 0.00000 0.00031 -0.00034 -0.00004 0.48089 D69 0.49252 0.00001 0.00103 -0.00026 0.00077 0.49329 D70 -2.47104 0.00002 0.00054 0.00003 0.00057 -2.47047 D71 -0.25697 -0.00002 -0.00235 0.00059 -0.00176 -0.25873 D72 2.69455 -0.00003 -0.00187 0.00033 -0.00154 2.69301 D73 2.76858 0.00002 0.00392 -0.00023 0.00369 2.77227 D74 -0.25771 0.00002 0.00357 -0.00057 0.00300 -0.25471 D75 -0.06230 -0.00004 0.00067 -0.00047 0.00019 -0.06211 D76 3.06254 -0.00004 0.00005 0.00010 0.00014 3.06268 D77 1.26801 0.00003 0.00065 0.00013 0.00078 1.26879 D78 -1.89034 0.00003 0.00003 0.00070 0.00073 -1.88961 D79 -2.68021 -0.00000 0.00129 -0.00055 0.00074 -2.67947 D80 0.44463 -0.00000 0.00067 0.00002 0.00069 0.44531 D81 0.00796 0.00000 0.00023 -0.00017 0.00007 0.00803 D82 3.13982 -0.00000 0.00047 -0.00043 0.00004 3.13987 D83 -3.12139 -0.00000 0.00014 -0.00003 0.00011 -3.12128 D84 0.01048 -0.00001 0.00038 -0.00029 0.00009 0.01057 D85 -2.95377 0.00000 0.00058 -0.00001 0.00057 -2.95320 D86 0.18830 -0.00000 0.00056 -0.00007 0.00048 0.18878 D87 0.19796 0.00001 0.00033 0.00026 0.00059 0.19855 D88 -2.94316 0.00000 0.00031 0.00020 0.00051 -2.94265 D89 -3.13221 -0.00000 0.00002 -0.00011 -0.00009 -3.13230 D90 0.02193 -0.00000 0.00004 -0.00015 -0.00012 0.02181 D91 0.00890 -0.00000 0.00004 -0.00004 -0.00000 0.00890 D92 -3.12014 -0.00000 0.00006 -0.00009 -0.00003 -3.12017 D93 3.13417 0.00000 0.00001 0.00010 0.00011 3.13428 D94 -0.00652 0.00001 -0.00005 0.00020 0.00016 -0.00636 D95 -0.00695 0.00000 -0.00001 0.00004 0.00003 -0.00692 D96 3.13555 0.00000 -0.00007 0.00014 0.00007 3.13562 D97 -0.00475 -0.00000 -0.00002 -0.00001 -0.00003 -0.00479 D98 -3.14010 -0.00000 -0.00002 0.00001 -0.00001 -3.14011 D99 3.12450 0.00000 -0.00004 0.00004 -0.00000 3.12449 D100 -0.01085 0.00000 -0.00004 0.00006 0.00002 -0.01083 D101 -0.00145 0.00000 -0.00003 0.00007 0.00004 -0.00141 D102 -3.13972 0.00000 -0.00009 0.00012 0.00003 -3.13969 D103 3.13392 0.00000 -0.00003 0.00005 0.00001 3.13393 D104 -0.00435 0.00000 -0.00009 0.00010 0.00000 -0.00435 D105 0.00337 -0.00000 0.00006 -0.00007 -0.00001 0.00336 D106 -3.13996 -0.00000 0.00001 -0.00003 -0.00002 -3.13998 D107 -3.14155 -0.00000 0.00012 -0.00012 -0.00000 -3.14155 D108 -0.00170 -0.00000 0.00007 -0.00008 -0.00001 -0.00170 D109 0.00089 -0.00000 -0.00004 0.00002 -0.00002 0.00087 D110 3.14157 -0.00000 0.00002 -0.00009 -0.00007 3.14150 D111 -3.13896 -0.00000 0.00001 -0.00002 -0.00002 -3.13898 D112 0.00172 -0.00000 0.00007 -0.00013 -0.00006 0.00165 Item Value Threshold Converged? Maximum Force 0.000261 0.000002 NO RMS Force 0.000047 0.000001 NO Maximum Displacement 0.019977 0.000006 NO RMS Displacement 0.002667 0.000004 NO Predicted change in Energy=-1.461171D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.708159 5.251630 7.301007 2 9 0 -1.099154 8.021546 3.903718 3 9 0 3.917927 9.704750 4.005357 4 8 0 3.115783 5.636504 4.848143 5 1 0 3.287877 5.420195 3.909987 6 7 0 5.245987 7.462584 0.930509 7 7 0 4.366730 6.042531 2.440862 8 7 0 4.967476 7.083609 3.065929 9 7 0 2.059339 7.509388 8.469202 10 7 0 -0.518641 9.401940 15.383874 11 6 0 4.557779 6.319155 1.163335 12 6 0 5.481206 7.917000 2.149950 13 6 0 4.956811 7.166897 4.516414 14 6 0 3.555576 6.925292 5.047724 15 6 0 2.444189 8.030193 4.943430 16 6 0 1.082784 7.559053 4.606767 17 6 0 0.136794 8.436866 4.222462 18 6 0 0.379299 9.856177 4.383749 19 6 0 1.668040 10.258025 4.342799 20 6 0 2.682445 9.395667 4.455260 21 6 0 3.106481 7.547957 6.300377 22 6 0 2.325474 6.880109 7.361528 23 6 0 1.051494 5.473013 8.869312 24 6 0 1.336924 6.724632 9.340167 25 6 0 0.939586 7.283250 10.647180 26 6 0 0.404666 6.471315 11.655145 27 6 0 0.025804 7.011243 12.873459 28 6 0 0.184206 8.382940 13.103027 29 6 0 0.724218 9.203677 12.106900 30 6 0 1.097529 8.652827 10.891175 31 6 0 -0.204595 8.946725 14.364388 32 1 0 4.187688 5.672572 0.381143 33 1 0 6.003554 8.824776 2.411879 34 1 0 0.851784 6.505183 4.689282 35 1 0 -0.451009 10.488234 4.693624 36 1 0 3.747883 8.322730 6.707504 37 1 0 0.490591 4.682246 9.345391 38 1 0 0.290572 5.404434 11.498540 39 1 0 -0.386129 6.375571 13.648846 40 1 0 0.847513 10.265562 12.287122 41 1 0 1.516281 9.281962 10.115043 42 1 0 5.345293 8.139927 4.803722 43 1 0 5.602784 6.386108 4.925768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.205288 0.000000 3 F 5.964451 5.292883 0.000000 4 O 2.854134 4.934173 4.231353 0.000000 5 H 3.744722 5.100305 4.331682 0.978030 0.000000 6 N 7.614972 7.029455 4.030600 4.818733 4.108873 7 N 5.595939 5.994359 4.007607 2.743123 1.926020 8 N 5.649352 6.195613 2.975644 2.949434 2.510066 9 N 2.566219 5.575126 5.310356 4.211394 5.163378 10 N 9.355023 11.577412 12.216607 11.763893 12.727685 11 C 6.850618 6.512198 4.466402 4.015367 3.156719 12 C 6.919066 6.810857 3.013706 4.251603 3.760646 13 C 4.687851 6.146588 2.789473 2.416926 2.490795 14 C 3.360265 4.917015 2.990521 1.376308 1.905629 15 C 3.717570 3.692744 2.419923 2.487943 2.931194 16 C 3.601976 2.338596 3.606071 2.808477 3.150025 17 C 4.700251 1.342258 3.993950 4.136167 4.373473 18 C 5.610537 2.404605 3.562022 5.050707 5.325619 19 C 5.815204 3.584968 2.341361 4.869269 5.120136 20 C 5.120601 4.061146 1.350689 3.804397 4.058108 21 C 2.868743 4.863706 3.252279 2.400568 3.205346 22 C 1.742609 4.998740 4.666732 2.913459 3.869199 23 C 1.714584 5.981424 7.055643 4.523032 5.440505 24 C 2.542779 6.096839 6.633467 4.952438 5.915626 25 C 3.989368 7.083490 7.671245 6.409091 7.373956 26 C 4.705873 8.046696 9.017615 7.374439 8.330981 27 C 6.081017 9.096290 10.052206 8.708821 9.670387 28 C 6.766903 9.295424 9.922473 9.180423 10.145079 29 C 6.299478 8.486124 8.722720 8.434089 9.384906 30 C 4.983002 7.351767 7.515030 7.049098 7.999032 31 C 8.197786 10.539535 11.174941 10.608553 11.572738 32 H 7.362729 6.773250 5.428274 4.593949 3.650493 33 H 7.424377 7.302002 2.768278 4.943650 4.605475 34 H 3.020908 2.592803 4.483996 2.430131 2.778318 35 H 6.235582 2.669943 4.491677 6.023717 6.346525 36 H 3.734217 5.607646 3.039818 3.327548 4.057389 37 H 2.446666 6.579515 8.092475 5.294099 6.157353 38 H 4.433078 8.152419 9.370070 7.229347 8.159057 39 H 6.778226 9.908843 11.072725 9.500631 10.452581 40 H 7.123312 8.894189 8.850401 9.050505 9.980449 41 H 4.919268 6.856363 6.578368 6.602122 7.520274 42 H 5.273276 6.508066 2.263500 3.352583 3.525430 43 H 4.700734 6.973895 3.833965 2.598673 2.706213 6 7 8 9 10 6 N 0.000000 7 N 2.251846 0.000000 8 N 2.186598 1.354786 0.000000 9 N 8.184669 6.619411 6.150927 0.000000 10 N 15.680937 14.236363 13.682247 7.618427 0.000000 11 C 1.354721 1.321021 2.090958 7.812461 15.410948 12 C 1.322443 2.200072 1.340701 7.197796 14.606162 13 C 3.609677 2.433168 1.452913 4.912960 12.372457 14 C 4.483038 2.869314 2.438449 3.779736 11.382840 15 C 4.927046 3.729585 3.284509 3.584748 10.939055 16 C 5.554858 4.216075 4.206074 3.984285 11.050196 17 C 6.155488 5.176804 5.148238 4.753020 11.222214 18 C 6.429526 5.849642 5.520430 5.002088 11.046058 19 C 5.679781 5.354500 4.753271 4.973462 11.288038 20 C 4.767853 4.258888 3.535140 4.478620 11.387783 21 C 5.781025 4.330172 3.760395 2.408692 9.954330 22 C 7.087078 5.392700 5.047153 1.301446 8.877312 23 C 9.196562 7.255350 7.183883 2.307090 7.767967 24 C 9.303101 7.566068 7.257811 1.377064 6.865675 25 C 10.629720 8.979329 8.587149 2.459385 5.389948 26 C 11.808422 10.039164 9.745192 3.737081 4.831613 27 C 13.041781 11.341124 10.982394 4.876565 3.509137 28 C 13.215101 11.689858 11.194251 5.074599 2.595114 29 C 12.181523 10.802454 10.209753 4.229185 3.510352 30 C 10.855470 9.429162 8.869802 2.845783 4.832962 31 C 14.573284 13.095870 12.564899 6.476461 1.159827 32 H 2.150801 2.100327 3.131641 8.562737 16.159816 33 H 2.150333 3.228145 2.129062 7.346988 14.530822 34 H 5.861230 4.198129 4.461925 4.093216 11.164388 35 H 7.468022 6.931798 6.603093 5.424976 10.745513 36 H 6.029745 4.877141 4.035330 2.572214 9.728686 37 H 10.057550 8.034137 8.077170 3.349838 7.730287 38 H 11.852231 9.953077 9.787848 4.090997 5.633002 39 H 13.952004 12.178649 11.881100 5.839056 3.490959 40 H 12.497037 11.276866 10.589113 4.862256 3.493149 41 H 10.078517 8.804091 8.150675 2.479057 5.649414 42 H 3.933246 3.307530 2.068447 4.962944 12.162155 43 H 4.153095 2.796539 2.085455 5.135531 12.487556 11 12 13 14 15 11 C 0.000000 12 C 2.092662 0.000000 13 C 3.481527 2.537282 0.000000 14 C 4.057128 3.617821 1.517934 0.000000 15 C 4.656611 4.127931 2.690891 1.570625 0.000000 16 C 5.046797 5.050762 3.894874 2.590521 1.479439 17 C 5.778241 5.755719 4.993175 3.828052 2.451377 18 C 6.351479 5.897433 5.310692 4.372606 2.812692 19 C 5.828746 4.982892 4.516772 3.894460 2.434420 20 C 4.880427 3.915861 3.184948 2.686284 1.469556 21 C 5.477720 4.795994 2.598356 1.469197 1.585083 22 C 6.611766 6.180156 3.885982 2.620855 2.680295 23 C 8.508353 8.411019 6.088387 4.794171 4.887875 24 C 8.797664 8.384273 6.047129 4.836088 4.718244 25 C 10.196280 9.655614 7.330616 6.190755 5.945967 26 C 11.284927 10.872443 8.495137 7.334327 7.185881 27 C 12.575562 12.065465 9.704600 8.585383 8.352976 28 C 12.881910 12.175599 9.898811 8.853180 8.474137 29 C 11.948986 11.109695 8.926298 7.939747 7.459937 30 C 10.585377 9.806481 7.598659 6.570562 6.129995 31 C 14.277679 13.512260 11.260128 10.248185 9.829066 32 H 1.080214 3.136769 4.463746 4.872971 5.423341 33 H 3.150757 1.079589 2.876335 4.067962 4.439503 34 H 5.118721 5.465618 4.161611 2.759613 2.219460 35 H 7.411620 6.947855 6.348796 5.373329 3.806119 36 H 5.950466 4.892885 2.756507 2.178230 2.212950 37 H 9.282647 9.335109 7.031332 5.735445 5.865370 38 H 11.218833 10.984161 8.580801 7.388253 7.382557 39 H 13.428827 13.001009 10.610114 9.477264 9.302298 40 H 12.372504 11.390747 9.320513 8.420208 7.840668 41 H 9.907674 9.001470 6.903289 5.948979 5.401252 42 H 4.145817 2.666585 1.086393 2.176686 2.906538 43 H 3.905435 3.172315 1.092923 2.120531 3.560905 16 17 18 19 20 16 C 0.000000 17 C 1.346530 0.000000 18 C 2.412759 1.448885 0.000000 19 C 2.774284 2.382397 1.350560 0.000000 20 C 2.440291 2.730171 2.349823 1.336162 0.000000 21 C 2.638900 3.731881 4.054487 3.639463 2.645428 22 C 3.097410 4.131288 4.638075 4.577691 3.860291 23 C 4.745717 5.586977 6.307476 6.615572 6.126260 24 C 4.813099 5.528378 5.940514 6.129290 5.727754 25 C 6.048402 6.576649 6.794443 7.008934 6.770505 26 C 7.163983 7.692849 8.020670 8.331008 8.098053 27 C 8.351975 8.768378 8.960680 9.274195 9.143811 28 C 8.583278 8.880856 8.845016 9.080711 9.058184 29 C 7.686699 7.943389 7.758337 7.892003 7.900576 30 C 6.378897 6.741022 6.656613 6.766341 6.669690 31 C 9.939524 10.160470 10.038983 10.279033 10.330893 32 H 5.572714 6.229510 6.930168 6.562752 5.720631 33 H 5.534760 6.152037 6.048496 4.957755 3.940950 34 H 1.082041 2.111996 3.397904 3.856183 3.429429 35 H 3.307592 2.185319 1.088545 2.160195 3.327019 36 H 3.478368 4.385022 4.370200 3.696342 2.712738 37 H 5.575058 6.361348 7.169369 7.582983 7.136802 38 H 7.264056 7.884199 8.393220 8.755535 8.441491 39 H 9.236749 9.663286 9.926859 10.290558 10.151805 40 H 8.146680 8.299879 7.927808 7.986589 8.090844 41 H 5.787697 6.110621 5.871132 5.856154 5.779793 42 H 4.306413 5.249238 5.270957 4.268604 2.964635 43 H 4.680594 5.880246 6.294438 5.551018 4.219857 21 22 23 24 25 21 C 0.000000 22 C 1.477171 0.000000 23 C 3.889446 2.424120 0.000000 24 C 3.612412 2.217300 1.367379 0.000000 25 C 4.864176 3.588694 2.539744 1.475878 0.000000 26 C 6.093645 4.721416 3.029169 2.508465 1.400490 27 C 7.279013 5.973865 4.410372 3.779594 2.421838 28 C 7.450701 6.309386 5.210011 4.270581 2.794835 29 C 6.490939 5.521009 4.950448 3.765087 2.421818 30 C 5.131476 4.136276 3.768456 2.486135 1.400078 31 C 8.828819 7.727367 6.621201 5.705854 4.230122 32 H 6.302651 7.324736 9.051218 9.460328 10.887423 33 H 5.014351 6.465990 8.800889 8.613316 9.789804 34 H 2.960856 3.074611 4.310210 4.681266 6.009131 35 H 4.886985 5.276848 6.696740 6.241135 6.902935 36 H 1.085089 2.128884 4.479376 3.911209 4.948546 37 H 4.932271 3.483262 1.080082 2.210803 2.943038 38 H 6.288476 4.840797 2.737982 2.737946 2.162402 39 H 8.220269 6.865692 5.072014 4.653544 3.404614 40 H 6.951937 6.156878 5.889955 4.632737 3.404714 41 H 4.481873 3.742397 4.034349 2.678160 2.147231 42 H 2.757296 4.153170 6.486768 6.216865 7.368186 43 H 3.077494 4.113116 6.090937 6.148095 7.435377 26 27 28 29 30 26 C 0.000000 27 C 1.385405 0.000000 28 C 2.408169 1.399766 0.000000 29 C 2.787830 2.425317 1.399104 0.000000 30 C 2.413028 2.787982 2.408172 1.385924 0.000000 31 C 3.720060 2.453986 1.435287 2.454581 3.720902 32 H 11.918573 13.235228 13.609567 12.726260 11.353051 33 H 11.060032 12.184705 12.180340 11.045740 9.797811 34 H 6.980280 8.241304 8.646545 7.894251 6.567818 35 H 8.082735 8.900928 8.692170 7.614979 6.646527 36 H 6.251719 7.320715 7.321622 6.250767 4.963511 37 H 2.922861 4.252942 5.282882 5.303192 4.303874 38 H 1.084333 2.131276 3.384848 3.872002 3.401783 39 H 2.146944 1.083971 2.157019 3.407148 3.871936 40 H 3.871928 3.407285 2.156373 1.084105 2.147579 41 H 3.392248 3.871246 3.392745 2.144991 1.083303 42 H 8.610230 9.730958 9.776213 8.707600 7.440675 43 H 8.503658 9.729300 10.010789 9.127308 7.811620 31 32 33 34 35 31 C 0.000000 32 H 15.018101 0.000000 33 H 13.469166 4.166252 0.000000 34 H 10.034178 5.511947 6.091618 0.000000 35 H 9.795950 7.956482 7.045199 4.190702 0.000000 36 H 8.639405 6.873107 4.877755 3.970401 5.135738 37 H 6.622643 9.747155 9.778901 5.013274 7.499003 38 H 4.583242 11.783714 11.265181 6.920448 8.526538 39 H 2.675031 14.051547 13.156599 9.045608 9.854654 40 H 2.676059 13.191083 11.233034 8.477479 7.706942 41 H 4.596817 10.719745 8.926554 6.131146 5.892123 42 H 11.084156 5.194910 2.573565 4.783002 6.254901 43 H 11.374091 4.813029 3.525246 4.758372 7.316402 36 37 38 39 40 36 H 0.000000 37 H 5.551714 0.000000 38 H 6.589649 2.279827 0.000000 39 H 8.310458 4.706986 2.454557 0.000000 40 H 6.581709 6.320965 4.956069 4.302116 0.000000 41 H 4.184674 4.775123 4.295539 4.955204 2.476418 42 H 2.491891 7.493361 8.823475 10.686364 8.986080 43 H 3.219587 6.969270 8.507914 10.581081 9.583961 41 42 43 41 H 0.000000 42 H 6.646481 0.000000 43 H 7.212077 1.776817 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3254245 0.0642960 0.0619133 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.3817436010 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.3476099231 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000428 0.001256 -0.000971 Rot= 1.000000 -0.000032 0.000020 0.000043 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1875 1314. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2121. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2034 758. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191223 A.U. after 10 cycles NFock= 10 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 -0.000016971 -0.000036567 0.000007881 2 9 -0.000193103 -0.000110846 -0.000031255 3 9 -0.000184213 -0.000035507 0.000086417 4 8 -0.000011802 0.000023294 -0.000086352 5 1 0.000006486 0.000004203 0.000100438 6 7 0.000044791 0.000072913 -0.000322515 7 7 -0.000020374 0.000001634 0.000157573 8 7 0.000119293 -0.000140779 -0.000288677 9 7 -0.000015732 0.000024529 0.000100435 10 7 -0.000018291 0.000011918 0.000015429 11 6 0.000055783 0.000077206 0.000203582 12 6 -0.000141605 -0.000056824 0.000250505 13 6 -0.000186467 0.000049843 0.000010691 14 6 0.000221596 -0.000105606 -0.000054111 15 6 -0.000073463 0.000080672 0.000185742 16 6 -0.000072565 0.000043687 -0.000037379 17 6 0.000306909 0.000088081 0.000060340 18 6 -0.000112201 -0.000014347 -0.000036558 19 6 -0.000019675 0.000065967 0.000000647 20 6 0.000242459 -0.000008959 -0.000077308 21 6 -0.000117781 -0.000037048 -0.000071355 22 6 0.000007479 -0.000079536 -0.000015831 23 6 0.000021259 0.000069571 -0.000022196 24 6 0.000038621 0.000024649 -0.000027396 25 6 0.000003962 0.000099090 0.000008811 26 6 0.000034338 -0.000014160 -0.000075875 27 6 -0.000022745 0.000092590 0.000098624 28 6 0.000007774 -0.000084229 -0.000098001 29 6 -0.000039176 0.000073861 0.000121061 30 6 0.000001874 -0.000184077 -0.000073563 31 6 0.000014164 0.000008767 0.000038066 32 1 0.000009215 0.000014019 -0.000000055 33 1 0.000018976 -0.000013551 -0.000015995 34 1 -0.000001186 -0.000004675 -0.000020747 35 1 0.000035995 0.000004667 0.000003626 36 1 0.000004948 0.000024383 -0.000023266 37 1 0.000016003 -0.000026874 -0.000036533 38 1 -0.000003576 0.000002218 0.000005638 39 1 0.000004145 0.000001452 -0.000011954 40 1 -0.000002559 -0.000022346 -0.000010782 41 1 0.000000507 0.000017608 -0.000009229 42 1 0.000013254 0.000004630 -0.000001128 43 1 0.000023654 -0.000005520 -0.000007444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322515 RMS 0.000088900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218535 RMS 0.000042144 Search for a local minimum. Step number 11 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/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= -1.60D-06 DEPred=-1.46D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 5.0454D-01 6.0683D-02 Trust test= 1.10D+00 RLast= 2.02D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00198 0.00581 0.01053 0.01090 0.01133 Eigenvalues --- 0.01449 0.01517 0.01653 0.01682 0.01734 Eigenvalues --- 0.01788 0.01820 0.01856 0.01925 0.02097 Eigenvalues --- 0.02102 0.02112 0.02152 0.02158 0.02164 Eigenvalues --- 0.02187 0.02188 0.02212 0.02214 0.02217 Eigenvalues --- 0.02312 0.02383 0.02408 0.02477 0.02492 Eigenvalues --- 0.02528 0.02544 0.02703 0.02923 0.02942 Eigenvalues --- 0.04090 0.04638 0.05107 0.05655 0.06651 Eigenvalues --- 0.06760 0.09132 0.09261 0.10930 0.12739 Eigenvalues --- 0.12866 0.15757 0.15858 0.15975 0.15999 Eigenvalues --- 0.16000 0.16001 0.16006 0.16023 0.16247 Eigenvalues --- 0.16632 0.17554 0.17866 0.20372 0.20865 Eigenvalues --- 0.21993 0.22775 0.22946 0.23219 0.23449 Eigenvalues --- 0.23960 0.24044 0.24235 0.24408 0.24645 Eigenvalues --- 0.24934 0.25000 0.25048 0.25656 0.25874 Eigenvalues --- 0.28435 0.30007 0.30597 0.30939 0.32528 Eigenvalues --- 0.33200 0.33264 0.34102 0.34545 0.34986 Eigenvalues --- 0.35011 0.35131 0.35275 0.35331 0.35362 Eigenvalues --- 0.35419 0.35441 0.35570 0.35706 0.35823 Eigenvalues --- 0.35933 0.35959 0.36193 0.37313 0.40495 Eigenvalues --- 0.41946 0.42546 0.43018 0.45802 0.46381 Eigenvalues --- 0.46831 0.47671 0.47988 0.49270 0.49712 Eigenvalues --- 0.50306 0.51056 0.51905 0.52951 0.54221 Eigenvalues --- 0.54799 0.56638 0.57561 0.58230 0.61548 Eigenvalues --- 0.63978 0.66535 1.28520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.77022655D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30914 0.10167 -0.24805 -0.29970 0.02325 RFO-DIIS coefs: 0.01218 0.08086 0.13889 -0.06675 -0.05149 Iteration 1 RMS(Cart)= 0.00184589 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29305 -0.00001 0.00027 -0.00017 0.00010 3.29315 R2 3.24009 -0.00003 -0.00016 0.00003 -0.00013 3.23996 R3 2.53650 0.00022 -0.00002 0.00027 0.00025 2.53675 R4 2.55243 -0.00020 0.00007 -0.00021 -0.00014 2.55229 R5 1.84821 -0.00010 -0.00049 0.00017 -0.00032 1.84789 R6 2.60084 -0.00002 0.00023 -0.00022 0.00001 2.60086 R7 2.56005 0.00004 0.00029 -0.00009 0.00021 2.56026 R8 2.49906 0.00011 0.00016 0.00010 0.00027 2.49932 R9 2.56018 -0.00018 -0.00007 -0.00010 -0.00016 2.56001 R10 2.49637 0.00001 -0.00011 0.00005 -0.00006 2.49630 R11 2.53356 -0.00010 -0.00011 -0.00011 -0.00022 2.53334 R12 2.74561 0.00002 0.00007 0.00000 0.00007 2.74568 R13 2.45938 0.00007 0.00010 -0.00000 0.00009 2.45947 R14 2.60227 -0.00007 0.00021 -0.00018 0.00002 2.60230 R15 2.19176 0.00002 0.00011 -0.00006 0.00005 2.19181 R16 2.04131 -0.00001 -0.00011 0.00008 -0.00003 2.04127 R17 2.04013 -0.00001 -0.00013 0.00008 -0.00005 2.04008 R18 2.86848 -0.00006 0.00014 -0.00020 -0.00005 2.86843 R19 2.05299 0.00001 -0.00014 0.00006 -0.00008 2.05290 R20 2.06533 0.00002 -0.00028 0.00022 -0.00006 2.06526 R21 2.96805 0.00010 0.00038 0.00047 0.00085 2.96890 R22 2.77638 0.00001 -0.00018 0.00007 -0.00011 2.77627 R23 2.79573 -0.00000 -0.00035 0.00007 -0.00029 2.79545 R24 2.77706 0.00001 -0.00008 0.00013 0.00005 2.77711 R25 2.99537 -0.00005 -0.00044 -0.00013 -0.00056 2.99481 R26 2.54457 -0.00007 0.00006 -0.00010 -0.00004 2.54454 R27 2.04476 0.00000 -0.00006 0.00006 0.00000 2.04476 R28 2.73800 -0.00000 0.00002 -0.00013 -0.00011 2.73788 R29 2.55219 0.00004 0.00020 -0.00001 0.00019 2.55238 R30 2.05705 -0.00002 -0.00009 0.00002 -0.00007 2.05698 R31 2.52498 0.00008 -0.00007 0.00014 0.00007 2.52505 R32 2.79145 -0.00000 0.00011 -0.00005 0.00006 2.79151 R33 2.05052 0.00001 -0.00013 0.00012 -0.00001 2.05051 R34 2.58397 0.00001 0.00001 -0.00002 -0.00001 2.58396 R35 2.04106 -0.00000 -0.00015 0.00010 -0.00005 2.04101 R36 2.78900 0.00002 0.00005 -0.00002 0.00004 2.78904 R37 2.64654 -0.00001 0.00015 -0.00012 0.00003 2.64657 R38 2.64576 -0.00011 0.00017 -0.00027 -0.00010 2.64567 R39 2.61804 0.00008 -0.00001 0.00013 0.00012 2.61815 R40 2.04909 -0.00000 -0.00020 0.00013 -0.00007 2.04902 R41 2.64518 -0.00007 0.00011 -0.00017 -0.00006 2.64511 R42 2.04841 -0.00001 -0.00014 0.00006 -0.00007 2.04834 R43 2.64392 -0.00003 0.00012 -0.00012 -0.00000 2.64392 R44 2.71230 0.00006 -0.00020 0.00023 0.00003 2.71233 R45 2.61902 0.00010 -0.00008 0.00019 0.00011 2.61912 R46 2.04866 -0.00002 -0.00012 0.00003 -0.00009 2.04857 R47 2.04715 0.00002 -0.00011 0.00011 -0.00000 2.04714 A1 1.55404 -0.00004 0.00007 -0.00011 -0.00004 1.55400 A2 1.86500 0.00002 0.00019 0.00006 0.00024 1.86524 A3 1.79457 -0.00021 -0.00025 -0.00010 -0.00035 1.79421 A4 1.79378 -0.00010 -0.00010 -0.00006 -0.00016 1.79363 A5 1.90961 0.00011 0.00013 0.00005 0.00018 1.90979 A6 2.09601 -0.00008 -0.00038 0.00016 -0.00023 2.09579 A7 2.27739 -0.00003 0.00025 -0.00022 0.00003 2.27742 A8 1.94985 -0.00002 -0.00013 0.00006 -0.00007 1.94978 A9 2.00029 0.00015 0.00016 0.00009 0.00024 2.00054 A10 2.15893 -0.00009 0.00005 -0.00018 -0.00013 2.15880 A11 2.12396 -0.00006 -0.00021 0.00009 -0.00011 2.12384 A12 1.92649 0.00005 0.00005 0.00003 0.00008 1.92658 A13 2.21269 -0.00004 0.00027 -0.00022 0.00005 2.21274 A14 2.14399 -0.00001 -0.00032 0.00018 -0.00014 2.14386 A15 1.92526 0.00004 -0.00010 0.00025 0.00015 1.92542 A16 1.88887 0.00001 0.00039 -0.00022 0.00017 1.88904 A17 1.90565 -0.00005 0.00001 -0.00022 -0.00022 1.90544 A18 1.96069 -0.00001 0.00035 -0.00024 0.00011 1.96080 A19 1.87633 0.00001 -0.00050 0.00040 -0.00010 1.87622 A20 1.90652 -0.00000 -0.00015 0.00003 -0.00013 1.90639 A21 1.97498 -0.00001 -0.00008 0.00012 0.00004 1.97502 A22 2.00755 0.00003 -0.00020 0.00007 -0.00013 2.00742 A23 2.00736 -0.00001 -0.00008 -0.00012 -0.00019 2.00716 A24 2.11530 -0.00001 0.00018 0.00001 0.00020 2.11550 A25 2.10965 0.00003 0.00036 -0.00004 0.00032 2.10997 A26 2.02889 0.00002 -0.00017 -0.00023 -0.00041 2.02848 A27 2.16638 -0.00001 -0.00060 0.00016 -0.00043 2.16594 A28 1.94927 -0.00002 0.00001 0.00003 0.00003 1.94930 A29 2.07421 0.00002 0.00042 0.00022 0.00064 2.07485 A30 2.09361 0.00000 0.00043 -0.00016 0.00028 2.09389 A31 2.09882 0.00001 0.00043 -0.00015 0.00028 2.09910 A32 2.08205 0.00000 -0.00023 0.00016 -0.00007 2.08197 A33 2.10217 -0.00001 -0.00020 -0.00000 -0.00020 2.10197 A34 2.10942 -0.00008 -0.00005 -0.00022 -0.00027 2.10916 A35 2.07562 0.00003 0.00028 -0.00003 0.00024 2.07587 A36 2.08202 0.00005 -0.00030 0.00027 -0.00003 2.08199 A37 2.03511 -0.00003 -0.00016 0.00013 -0.00002 2.03508 A38 2.06328 0.00004 0.00004 0.00010 0.00015 2.06342 A39 2.16968 -0.00002 0.00009 -0.00025 -0.00016 2.16951 A40 2.12923 -0.00002 0.00004 -0.00013 -0.00009 2.12914 A41 2.06187 0.00000 -0.00035 0.00017 -0.00018 2.06169 A42 2.11614 -0.00001 0.00004 -0.00016 -0.00011 2.11603 A43 2.09967 0.00001 0.00034 0.00001 0.00035 2.10002 A44 2.19259 0.00000 -0.00012 0.00016 0.00004 2.19263 A45 2.02843 -0.00003 -0.00034 0.00000 -0.00034 2.02809 A46 2.13130 0.00002 0.00003 0.00015 0.00018 2.13148 A47 1.92938 -0.00005 -0.00002 -0.00028 -0.00029 1.92909 A48 1.94530 0.00001 0.00021 -0.00014 0.00006 1.94536 A49 1.99213 0.00003 -0.00005 0.00007 0.00002 1.99215 A50 2.19549 0.00001 -0.00020 0.00016 -0.00004 2.19545 A51 2.09546 -0.00005 0.00025 -0.00023 0.00002 2.09548 A52 1.93180 0.00005 -0.00002 0.00011 0.00009 1.93189 A53 2.10312 -0.00007 -0.00001 -0.00022 -0.00023 2.10288 A54 2.24820 0.00002 0.00004 0.00011 0.00014 2.24835 A55 1.99692 -0.00002 0.00012 -0.00013 -0.00000 1.99692 A56 2.07790 -0.00001 0.00007 -0.00005 0.00002 2.07792 A57 2.20832 0.00003 -0.00019 0.00017 -0.00002 2.20830 A58 2.11855 0.00002 -0.00017 0.00015 -0.00002 2.11853 A59 2.08773 -0.00001 0.00007 -0.00005 0.00003 2.08775 A60 2.07691 -0.00002 0.00010 -0.00010 -0.00001 2.07690 A61 2.10764 0.00001 -0.00006 0.00005 -0.00001 2.10763 A62 2.10211 0.00000 0.00016 -0.00008 0.00008 2.10218 A63 2.07337 -0.00001 -0.00010 0.00003 -0.00007 2.07331 A64 2.08885 -0.00000 -0.00018 0.00011 -0.00007 2.08878 A65 2.09951 -0.00000 -0.00012 0.00004 -0.00008 2.09943 A66 2.09481 0.00001 0.00030 -0.00015 0.00015 2.09496 A67 2.09643 0.00000 0.00035 -0.00020 0.00015 2.09658 A68 2.09255 0.00001 -0.00017 0.00012 -0.00005 2.09250 A69 2.09420 -0.00001 -0.00018 0.00008 -0.00010 2.09410 A70 2.08903 -0.00001 -0.00028 0.00012 -0.00016 2.08887 A71 2.09455 0.00001 0.00030 -0.00012 0.00018 2.09472 A72 2.09961 -0.00000 -0.00002 0.00001 -0.00002 2.09959 A73 2.10748 0.00003 0.00006 0.00003 0.00010 2.10757 A74 2.07928 -0.00000 0.00015 -0.00008 0.00007 2.07935 A75 2.09643 -0.00002 -0.00022 0.00005 -0.00017 2.09626 A76 3.14128 0.00001 0.00050 -0.00028 0.00022 3.14150 A77 3.14187 -0.00002 0.00004 -0.00081 -0.00077 3.14111 D1 0.00719 0.00001 0.00025 -0.00010 0.00015 0.00734 D2 3.13285 0.00001 0.00001 0.00023 0.00023 3.13308 D3 -0.00825 -0.00000 -0.00025 0.00013 -0.00013 -0.00838 D4 3.12222 0.00000 -0.00012 0.00013 0.00001 3.12224 D5 -0.85560 0.00002 0.00167 0.00018 0.00185 -0.85375 D6 1.67911 0.00004 0.00160 0.00047 0.00207 1.68117 D7 2.90327 -0.00001 0.00124 0.00026 0.00150 2.90476 D8 -0.00792 0.00000 -0.00004 0.00018 0.00014 -0.00779 D9 3.13434 -0.00000 -0.00013 0.00000 -0.00013 3.13421 D10 0.00659 0.00000 0.00004 0.00010 0.00014 0.00673 D11 -3.13068 -0.00001 -0.00081 0.00028 -0.00052 -3.13121 D12 -0.00136 0.00001 0.00000 0.00041 0.00042 -0.00094 D13 3.12225 -0.00001 0.00011 -0.00054 -0.00044 3.12181 D14 0.00587 -0.00001 0.00002 -0.00037 -0.00034 0.00552 D15 -3.13638 -0.00000 0.00011 -0.00020 -0.00009 -3.13647 D16 -0.00351 -0.00001 -0.00003 -0.00034 -0.00036 -0.00388 D17 3.13396 0.00000 0.00078 -0.00051 0.00027 3.13423 D18 -3.12465 0.00001 -0.00014 0.00074 0.00061 -3.12404 D19 0.01283 0.00003 0.00067 0.00057 0.00124 0.01407 D20 -0.83571 0.00000 -0.00211 -0.00003 -0.00214 -0.83785 D21 -2.98713 -0.00001 -0.00274 0.00026 -0.00248 -2.98961 D22 1.22254 0.00001 -0.00278 0.00048 -0.00230 1.22024 D23 2.28358 -0.00002 -0.00199 -0.00120 -0.00319 2.28039 D24 0.13217 -0.00003 -0.00262 -0.00092 -0.00354 0.12863 D25 -1.94135 -0.00001 -0.00266 -0.00070 -0.00336 -1.94471 D26 -0.00398 -0.00001 -0.00018 0.00005 -0.00013 -0.00411 D27 -3.13064 -0.00001 0.00006 -0.00027 -0.00021 -3.13084 D28 -0.00266 0.00000 -0.00003 0.00006 0.00003 -0.00263 D29 -3.13529 0.00001 0.00009 0.00007 0.00016 -3.13513 D30 1.17480 -0.00003 -0.00069 0.00009 -0.00060 1.17420 D31 -1.31810 -0.00006 -0.00046 -0.00024 -0.00070 -1.31880 D32 -2.62428 -0.00001 -0.00042 -0.00001 -0.00043 -2.62471 D33 -2.99937 -0.00000 -0.00003 -0.00017 -0.00020 -2.99957 D34 0.79091 -0.00003 0.00020 -0.00050 -0.00030 0.79061 D35 -0.51527 0.00001 0.00024 -0.00027 -0.00003 -0.51530 D36 -0.90141 -0.00000 -0.00034 -0.00002 -0.00036 -0.90177 D37 2.88888 -0.00003 -0.00011 -0.00035 -0.00046 2.88841 D38 1.58270 0.00001 -0.00007 -0.00012 -0.00019 1.58251 D39 -0.03067 -0.00005 -0.00069 -0.00061 -0.00131 -0.03198 D40 -2.58382 -0.00003 0.00077 -0.00053 0.00024 -2.58358 D41 2.45106 -0.00004 -0.00089 -0.00026 -0.00115 2.44991 D42 -0.10209 -0.00002 0.00058 -0.00018 0.00040 -0.10169 D43 0.07677 0.00003 0.00052 0.00019 0.00071 0.07748 D44 2.67235 0.00000 0.00003 0.00018 0.00021 2.67256 D45 -2.39603 0.00001 0.00024 0.00021 0.00045 -2.39557 D46 0.19955 -0.00002 -0.00025 0.00020 -0.00004 0.19951 D47 -2.89796 0.00001 0.00266 0.00006 0.00272 -2.89524 D48 0.26194 0.00000 0.00228 -0.00017 0.00211 0.26405 D49 -0.27363 -0.00001 0.00118 0.00005 0.00123 -0.27240 D50 2.88628 -0.00001 0.00080 -0.00018 0.00062 2.88689 D51 2.28069 0.00000 0.00267 0.00013 0.00280 2.28349 D52 -0.84259 -0.00000 0.00229 -0.00010 0.00219 -0.84040 D53 0.05952 -0.00002 -0.00352 -0.00022 -0.00373 0.05579 D54 3.09000 -0.00001 -0.00325 0.00005 -0.00319 3.08681 D55 -2.51667 -0.00001 -0.00206 -0.00006 -0.00212 -2.51879 D56 0.51381 -0.00000 -0.00179 0.00021 -0.00158 0.51223 D57 1.21954 -0.00002 -0.00357 -0.00028 -0.00385 1.21568 D58 -2.03317 -0.00002 -0.00330 -0.00001 -0.00331 -2.03647 D59 -0.22327 -0.00001 -0.00046 -0.00067 -0.00113 -0.22440 D60 -2.56453 0.00001 -0.00081 -0.00027 -0.00108 -2.56561 D61 2.28197 -0.00001 0.00102 -0.00051 0.00051 2.28248 D62 -0.05929 0.00001 0.00066 -0.00011 0.00056 -0.05873 D63 3.13203 0.00000 -0.00039 0.00008 -0.00031 3.13172 D64 -0.20357 0.00000 -0.00074 0.00015 -0.00059 -0.20417 D65 -0.02809 0.00001 -0.00000 0.00031 0.00031 -0.02778 D66 2.91949 0.00001 -0.00036 0.00038 0.00003 2.91952 D67 -2.83853 -0.00002 0.00038 -0.00054 -0.00016 -2.83869 D68 0.48089 0.00000 0.00053 -0.00042 0.00010 0.48100 D69 0.49329 -0.00001 0.00077 -0.00059 0.00018 0.49346 D70 -2.47047 0.00002 0.00091 -0.00047 0.00044 -2.47003 D71 -0.25873 0.00002 -0.00149 0.00093 -0.00056 -0.25929 D72 2.69301 -0.00000 -0.00165 0.00085 -0.00081 2.69220 D73 2.77227 0.00000 0.00226 -0.00041 0.00186 2.77413 D74 -0.25471 -0.00000 0.00201 -0.00071 0.00130 -0.25341 D75 -0.06211 -0.00004 -0.00022 -0.00041 -0.00063 -0.06274 D76 3.06268 -0.00004 -0.00048 -0.00006 -0.00054 3.06213 D77 1.26879 0.00004 0.00012 0.00002 0.00015 1.26893 D78 -1.88961 0.00004 -0.00014 0.00037 0.00023 -1.88938 D79 -2.67947 -0.00001 0.00039 -0.00044 -0.00004 -2.67952 D80 0.44531 -0.00001 0.00013 -0.00009 0.00004 0.44535 D81 0.00803 0.00000 0.00022 -0.00013 0.00008 0.00811 D82 3.13987 -0.00000 0.00009 -0.00015 -0.00005 3.13981 D83 -3.12128 -0.00000 0.00007 -0.00013 -0.00006 -3.12134 D84 0.01057 -0.00001 -0.00006 -0.00014 -0.00020 0.01036 D85 -2.95320 -0.00000 0.00028 -0.00004 0.00024 -2.95296 D86 0.18878 -0.00000 0.00016 0.00005 0.00021 0.18899 D87 0.19855 0.00000 0.00041 -0.00002 0.00039 0.19894 D88 -2.94265 0.00000 0.00029 0.00006 0.00035 -2.94230 D89 -3.13230 -0.00000 -0.00013 0.00006 -0.00007 -3.13237 D90 0.02181 -0.00000 -0.00020 0.00006 -0.00014 0.02168 D91 0.00890 -0.00000 -0.00001 -0.00002 -0.00003 0.00887 D92 -3.12017 -0.00000 -0.00008 -0.00002 -0.00010 -3.12027 D93 3.13428 0.00000 0.00015 -0.00007 0.00008 3.13436 D94 -0.00636 0.00000 0.00023 -0.00007 0.00016 -0.00620 D95 -0.00692 0.00000 0.00004 0.00001 0.00004 -0.00688 D96 3.13562 0.00000 0.00011 0.00001 0.00012 3.13574 D97 -0.00479 -0.00000 -0.00004 0.00001 -0.00003 -0.00481 D98 -3.14011 0.00000 -0.00001 0.00000 -0.00000 -3.14011 D99 3.12449 0.00000 0.00003 0.00001 0.00004 3.12453 D100 -0.01083 0.00000 0.00006 0.00000 0.00006 -0.01077 D101 -0.00141 0.00000 0.00006 0.00002 0.00008 -0.00133 D102 -3.13969 0.00000 0.00005 0.00007 0.00013 -3.13956 D103 3.13393 0.00000 0.00003 0.00003 0.00006 3.13399 D104 -0.00435 0.00000 0.00003 0.00008 0.00010 -0.00424 D105 0.00336 -0.00000 -0.00004 -0.00004 -0.00007 0.00328 D106 -3.13998 -0.00000 -0.00004 -0.00001 -0.00004 -3.14002 D107 -3.14155 -0.00000 -0.00003 -0.00009 -0.00012 3.14151 D108 -0.00170 -0.00000 -0.00003 -0.00006 -0.00009 -0.00179 D109 0.00087 0.00000 -0.00001 0.00002 0.00001 0.00088 D110 3.14150 -0.00000 -0.00009 0.00002 -0.00007 3.14143 D111 -3.13898 -0.00000 -0.00001 -0.00001 -0.00002 -3.13900 D112 0.00165 -0.00000 -0.00009 -0.00001 -0.00010 0.00155 Item Value Threshold Converged? Maximum Force 0.000219 0.000002 NO RMS Force 0.000042 0.000001 NO Maximum Displacement 0.012069 0.000006 NO RMS Displacement 0.001846 0.000004 NO Predicted change in Energy=-8.643158D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.707535 5.252042 7.301072 2 9 0 -1.097940 8.021324 3.898917 3 9 0 3.919401 9.705849 4.009640 4 8 0 3.114920 5.637205 4.848336 5 1 0 3.288263 5.420162 3.910755 6 7 0 5.243867 7.462379 0.930391 7 7 0 4.368622 6.040554 2.441765 8 7 0 4.967315 7.083136 3.066107 9 7 0 2.059439 7.509537 8.469784 10 7 0 -0.517877 9.401038 15.385000 11 6 0 4.558595 6.317245 1.164126 12 6 0 5.478394 7.917624 2.149809 13 6 0 4.956466 7.166990 4.516596 14 6 0 3.555233 6.925807 5.048020 15 6 0 2.443740 8.031285 4.944229 16 6 0 1.082818 7.560175 4.606237 17 6 0 0.137495 8.437455 4.219148 18 6 0 0.379615 9.856904 4.379254 19 6 0 1.668502 10.258800 4.340041 20 6 0 2.682703 9.396585 4.455837 21 6 0 3.106021 7.548398 6.300601 22 6 0 2.325196 6.880437 7.361858 23 6 0 1.051104 5.473305 8.869415 24 6 0 1.336924 6.724700 9.340612 25 6 0 0.939744 7.283063 10.647804 26 6 0 0.404999 6.470882 11.655686 27 6 0 0.026346 7.010564 12.874245 28 6 0 0.184863 8.382181 13.104009 29 6 0 0.724628 9.203238 12.108011 30 6 0 1.097687 8.652538 10.892076 31 6 0 -0.203554 8.945690 14.365627 32 1 0 4.189673 5.669533 0.382341 33 1 0 5.998922 8.826490 2.411475 34 1 0 0.851551 6.506416 4.689454 35 1 0 -0.451080 10.489316 4.687237 36 1 0 3.747697 8.322976 6.707642 37 1 0 0.490136 4.682449 9.345213 38 1 0 0.290791 5.404078 11.498912 39 1 0 -0.385431 6.374677 13.649485 40 1 0 0.847984 10.265050 12.288341 41 1 0 1.516189 9.281938 10.116026 42 1 0 5.345326 8.139863 4.803755 43 1 0 5.602179 6.386118 4.926113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.207137 0.000000 3 F 5.963411 5.293732 0.000000 4 O 2.853944 4.932911 4.231366 0.000000 5 H 3.744491 5.099506 4.333039 0.977862 0.000000 6 N 7.614251 7.024464 4.033503 4.818088 4.108237 7 N 5.596070 5.994168 4.011785 2.743363 1.926135 8 N 5.649248 6.193633 2.977751 2.949309 2.509607 9 N 2.566321 5.578871 5.308119 4.211241 5.163355 10 N 9.355026 11.583186 12.213974 11.763713 12.727623 11 C 6.850205 6.509943 4.470812 4.014979 3.156338 12 C 6.918108 6.805756 3.014495 4.250690 3.759644 13 C 4.687845 6.145507 2.788963 2.416937 2.490252 14 C 3.360315 4.916566 2.989897 1.376315 1.905679 15 C 3.717647 3.692733 2.419751 2.488231 2.932448 16 C 3.602761 2.338518 3.606390 2.808179 3.150769 17 C 4.702142 1.342391 3.994437 4.135497 4.373386 18 C 5.612945 2.404839 3.562235 5.050524 5.325825 19 C 5.816945 3.585260 2.341253 4.869253 5.120579 20 C 5.120894 4.061375 1.350614 3.804446 4.059035 21 C 2.868790 4.864672 3.250336 2.400377 3.205302 22 C 1.742662 5.001145 4.664955 2.913260 3.869111 23 C 1.714514 5.984701 7.054004 4.522751 5.440222 24 C 2.542793 6.100971 6.631418 4.952218 5.915479 25 C 3.989381 7.088347 7.668994 6.408906 7.373857 26 C 4.705830 8.051718 9.015434 7.374192 8.330738 27 C 6.081040 9.101767 10.049958 8.708652 9.670245 28 C 6.766858 9.301049 9.920001 9.180210 10.144978 29 C 6.299581 8.491637 8.720253 8.434037 9.385036 30 C 4.983031 7.356867 7.512620 7.048990 7.999108 31 C 8.197758 10.545445 11.172424 10.608354 11.572661 32 H 7.362347 6.771712 5.433433 4.593610 3.650265 33 H 7.422994 7.295631 2.766191 4.942398 4.604192 34 H 3.021045 2.592376 4.484442 2.429735 2.779188 35 H 6.238652 2.670367 4.491555 6.023727 6.346805 36 H 3.734308 5.608933 3.036615 3.327280 4.057092 37 H 2.446428 6.582721 8.090905 5.293672 6.156872 38 H 4.433074 8.157112 9.368097 7.229123 8.158752 39 H 6.778138 9.914267 11.070451 9.500344 10.452272 40 H 7.123337 8.899627 8.847779 9.050393 9.980574 41 H 4.919414 6.861142 6.575947 6.602165 7.520569 42 H 5.273483 6.507570 2.261900 3.352610 3.525015 43 H 4.700511 6.972849 3.833050 2.598726 2.705223 6 7 8 9 10 6 N 0.000000 7 N 2.252086 0.000000 8 N 2.186685 1.354700 0.000000 9 N 8.184452 6.620215 6.151202 0.000000 10 N 15.680939 14.237207 13.682658 7.618435 0.000000 11 C 1.354830 1.320988 2.090735 7.812808 15.411477 12 C 1.322585 2.200051 1.340587 7.197073 14.605686 13 C 3.609809 2.432970 1.452952 4.913023 12.372616 14 C 4.482663 2.870164 2.438588 3.779762 11.382888 15 C 4.926993 3.732359 3.285538 3.584612 10.938789 16 C 5.552994 4.217902 4.205816 3.985392 11.051368 17 C 6.151564 5.177515 5.146926 4.756344 11.226498 18 C 6.425680 5.850690 5.519524 5.006434 11.051685 19 C 5.677052 5.356090 4.752885 4.976551 11.291906 20 C 4.767545 4.261661 3.535937 4.478971 11.388167 21 C 5.780739 4.331093 3.760696 2.408775 9.954458 22 C 7.086683 5.393358 5.047312 1.301496 8.877348 23 C 9.195857 7.255507 7.183777 2.307095 7.767988 24 C 9.302699 7.566594 7.257936 1.377077 6.865690 25 C 10.629476 8.979984 8.587400 2.459427 5.389945 26 C 11.808035 10.039514 9.745279 3.737105 4.831697 27 C 13.041561 11.341646 10.982623 4.876651 3.509193 28 C 13.215012 11.690616 11.194590 5.074602 2.595156 29 C 12.181680 10.803591 10.210351 4.229308 3.510214 30 C 10.855527 9.430230 8.870335 2.845860 4.832874 31 C 14.573270 13.096683 12.565276 6.476469 1.159854 32 H 2.150809 2.100216 3.131389 8.563308 16.160598 33 H 2.150469 3.228039 2.128859 7.345543 14.529664 34 H 5.859766 4.199871 4.461768 4.093426 11.164626 35 H 7.463824 6.932760 6.602207 5.430419 10.753183 36 H 6.029576 4.877777 4.035524 2.572361 9.729023 37 H 10.056601 8.033972 8.076857 3.349853 7.730472 38 H 11.851718 9.953177 9.787815 4.091051 5.633055 39 H 13.951611 12.178902 11.881149 5.839058 3.491192 40 H 12.497271 11.278135 10.589762 4.862289 3.493049 41 H 10.078804 8.805523 8.151464 2.479242 5.649220 42 H 3.933475 3.307574 2.068571 4.963278 12.162667 43 H 4.153616 2.795186 2.085308 5.135238 12.487319 11 12 13 14 15 11 C 0.000000 12 C 2.092562 0.000000 13 C 3.481296 2.537231 0.000000 14 C 4.057304 3.616888 1.517905 0.000000 15 C 4.658296 4.126842 2.691407 1.571074 0.000000 16 C 5.047180 5.048059 3.894584 2.590451 1.479288 17 C 5.777073 5.751312 4.992499 3.827929 2.451424 18 C 6.350599 5.893114 5.310563 4.373000 2.812951 19 C 5.828801 4.979307 4.516766 3.894847 2.434719 20 C 4.882281 3.914203 3.185089 2.686399 1.469583 21 C 5.478054 4.795159 2.598517 1.469138 1.584784 22 C 6.611894 6.179310 3.886028 2.620857 2.680193 23 C 8.508008 8.410035 6.088305 4.794109 4.887718 24 C 8.797733 8.383466 6.047135 4.836082 4.718092 25 C 10.196521 9.654943 7.330706 6.190799 5.945806 26 C 11.284893 10.871711 8.495118 7.334315 7.185749 27 C 12.575725 12.064871 9.704682 8.585454 8.352893 28 C 12.882325 12.175047 9.898917 8.853212 8.473940 29 C 11.949765 11.109315 8.926609 7.939930 7.459799 30 C 10.586052 9.806015 7.598933 6.570702 6.129821 31 C 14.278180 13.511760 11.260240 10.248229 9.828889 32 H 1.080195 3.136663 4.463453 4.873326 5.425585 33 H 3.150672 1.079563 2.876142 4.066397 4.436949 34 H 5.119169 5.463422 4.161318 2.759412 2.219279 35 H 7.410488 6.943400 6.348900 5.373947 3.806303 36 H 5.950722 4.892184 2.756467 2.177951 2.212468 37 H 9.281977 9.333966 7.031116 5.735272 5.865146 38 H 11.218549 10.983391 8.580742 7.388251 7.382499 39 H 13.428733 13.000295 10.610056 9.477224 9.302153 40 H 12.373437 11.390388 9.320817 8.420332 7.840416 41 H 9.908691 9.001169 6.903777 5.949264 5.401109 42 H 4.145815 2.666557 1.086349 2.176702 2.907013 43 H 3.904659 3.173121 1.092890 2.120404 3.561269 16 17 18 19 20 16 C 0.000000 17 C 1.346511 0.000000 18 C 2.412671 1.448824 0.000000 19 C 2.774249 2.382413 1.350662 0.000000 20 C 2.440216 2.730208 2.349888 1.336198 0.000000 21 C 2.639007 3.732963 4.056361 3.640953 2.645402 22 C 3.098225 4.133638 4.641182 4.579952 3.860540 23 C 4.746654 5.589798 6.310973 6.617958 6.126493 24 C 4.814239 5.531867 5.944932 6.132334 5.728100 25 C 6.049611 6.580566 6.799494 7.012416 6.770919 26 C 7.165245 7.696822 8.025724 8.334472 8.098488 27 C 8.353333 8.772632 8.966121 9.277950 9.144339 28 C 8.584529 8.885159 8.850654 9.084603 9.058648 29 C 7.687950 7.947660 7.764019 7.895978 7.901089 30 C 6.380067 6.745087 6.662055 6.770160 6.670162 31 C 9.940830 10.164923 10.044802 10.283055 10.331395 32 H 5.573901 6.229176 6.930075 6.563616 5.723220 33 H 5.530698 6.146166 6.042394 4.952112 3.937224 34 H 1.082043 2.111865 3.397752 3.856148 3.429398 35 H 3.307456 2.185328 1.088509 2.160165 3.326891 36 H 3.478412 4.386259 4.372448 3.698108 2.712467 37 H 5.575884 6.364037 7.172723 7.585248 7.136977 38 H 7.265331 7.887955 8.397921 8.758759 8.441935 39 H 9.238046 9.667458 9.932189 10.294212 10.152268 40 H 8.147774 8.304021 7.933448 7.990542 8.091264 41 H 5.788787 6.114501 5.876474 5.859989 5.780281 42 H 4.306278 5.248984 5.271311 4.268953 2.964787 43 H 4.680316 5.879673 6.294488 5.551122 4.219883 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889409 2.424059 0.000000 24 C 3.612458 2.217297 1.367374 0.000000 25 C 4.864292 3.588736 2.539743 1.475897 0.000000 26 C 6.093727 4.721425 3.029178 2.508481 1.400506 27 C 7.279180 5.973948 4.410438 3.779668 2.421898 28 C 7.450820 6.309402 5.209964 4.270555 2.794789 29 C 6.491190 5.521159 4.950505 3.765177 2.421891 30 C 5.131684 4.136370 3.768402 2.486128 1.400028 31 C 8.828950 7.727394 6.621177 5.705843 4.230091 32 H 6.303192 7.325041 9.050942 9.460559 10.887849 33 H 5.012753 6.464494 8.799417 8.611893 9.788492 34 H 2.960431 3.074617 4.310361 4.681507 6.009401 35 H 4.889265 5.280654 6.701308 6.246854 6.909617 36 H 1.085082 2.128949 4.479454 3.911374 4.948828 37 H 4.932158 3.483145 1.080057 2.210851 2.943142 38 H 6.288567 4.840833 2.738088 2.738010 2.162431 39 H 8.220338 6.865679 5.071999 4.653537 3.404606 40 H 6.952120 6.156946 5.889918 4.632736 3.404707 41 H 4.482210 3.742611 4.034356 2.678221 2.147225 42 H 2.757692 4.153460 6.486946 6.217158 7.368594 43 H 3.077484 4.112884 6.090578 6.147751 7.435089 26 27 28 29 30 26 C 0.000000 27 C 1.385467 0.000000 28 C 2.408145 1.399733 0.000000 29 C 2.787926 2.425393 1.399104 0.000000 30 C 2.412994 2.787982 2.408109 1.385981 0.000000 31 C 3.720053 2.453933 1.435302 2.454523 3.720850 32 H 11.918651 13.235533 13.610209 12.727331 11.353996 33 H 11.058766 12.183547 12.179121 11.044589 9.796579 34 H 6.980621 8.241719 8.646832 7.894552 6.568025 35 H 8.089497 8.908240 8.699798 7.622609 6.653755 36 H 6.251962 7.321057 7.321940 6.251223 4.963935 37 H 2.923017 4.253150 5.282969 5.303355 4.303895 38 H 1.084294 2.131260 3.384768 3.872058 3.401739 39 H 2.146920 1.083933 2.157047 3.407218 3.871898 40 H 3.871976 3.407353 2.156441 1.084057 2.147580 41 H 3.392245 3.871245 3.392643 2.144939 1.083301 42 H 8.610534 9.731376 9.776672 8.708259 7.441299 43 H 8.503236 9.728959 10.010472 9.127230 7.811518 31 32 33 34 35 31 C 0.000000 32 H 15.018853 0.000000 33 H 13.467987 4.166190 0.000000 34 H 10.034522 5.513134 6.088296 0.000000 35 H 9.803840 7.956069 7.038935 4.190506 0.000000 36 H 8.639727 6.873539 4.876330 3.969967 5.138559 37 H 6.622763 9.746486 9.777348 5.013340 7.503488 38 H 4.583170 11.783459 11.263978 6.920862 8.532815 39 H 2.675080 14.051545 13.155388 9.045974 9.861868 40 H 2.676109 13.192365 11.231834 8.477643 7.714573 41 H 4.596703 10.721083 8.925382 6.131309 5.899124 42 H 11.084621 5.194898 2.573256 4.782805 6.255544 43 H 11.373758 4.811916 3.526504 4.758039 7.316778 36 37 38 39 40 36 H 0.000000 37 H 5.551750 0.000000 38 H 6.589874 2.280111 0.000000 39 H 8.310704 4.707123 2.454445 0.000000 40 H 6.582111 6.321036 4.956078 4.302212 0.000000 41 H 4.185250 4.775169 4.295552 4.955164 2.476279 42 H 2.492135 7.493426 8.823717 10.686646 8.986742 43 H 3.219374 6.968782 8.507464 10.580587 9.583886 41 42 43 41 H 0.000000 42 H 6.647320 0.000000 43 H 7.212232 1.776673 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3253340 0.0642884 0.0619058 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.2626659033 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.2285363441 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.001145 0.001277 -0.000898 Rot= 1.000000 -0.000030 0.000012 0.000055 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 2146 1836. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2333. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 929 277. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191341 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001490 0.000012710 -0.000018619 2 9 -0.000114465 -0.000056962 -0.000014026 3 9 -0.000102250 -0.000018473 0.000038419 4 8 -0.000004471 0.000096058 0.000035540 5 1 0.000022417 -0.000033363 -0.000039947 6 7 0.000007904 -0.000007987 -0.000108033 7 7 0.000008004 -0.000023878 0.000105275 8 7 0.000057384 -0.000096342 -0.000096775 9 7 -0.000022058 -0.000019029 0.000044269 10 7 0.000024118 -0.000026667 -0.000030680 11 6 0.000026505 0.000116571 0.000067145 12 6 -0.000067656 -0.000032804 0.000095664 13 6 -0.000154243 0.000034626 -0.000002094 14 6 0.000140538 -0.000136042 -0.000044616 15 6 -0.000052143 0.000106054 0.000092919 16 6 -0.000055265 -0.000036474 -0.000029806 17 6 0.000198296 0.000093488 0.000054989 18 6 -0.000039910 -0.000068400 -0.000052694 19 6 -0.000049439 0.000071948 0.000044821 20 6 0.000161191 -0.000023719 -0.000053413 21 6 -0.000083541 -0.000018633 -0.000029124 22 6 0.000007324 -0.000071812 0.000014787 23 6 0.000022533 0.000052021 -0.000004505 24 6 0.000028644 0.000038638 -0.000023100 25 6 0.000003157 0.000048940 0.000013318 26 6 0.000016752 0.000037646 -0.000031166 27 6 0.000015405 0.000065334 -0.000001713 28 6 0.000019806 -0.000045362 -0.000036800 29 6 -0.000028357 -0.000026147 0.000060798 30 6 -0.000005126 -0.000103398 -0.000041061 31 6 -0.000054003 0.000058529 0.000072651 32 1 0.000006616 0.000004585 -0.000016232 33 1 0.000014135 0.000012479 -0.000026421 34 1 -0.000006111 -0.000006309 -0.000014871 35 1 0.000008750 0.000017313 -0.000005819 36 1 0.000004955 0.000031303 0.000001163 37 1 0.000001151 -0.000028220 -0.000010305 38 1 0.000000171 -0.000024212 -0.000006052 39 1 -0.000004964 -0.000002931 0.000013834 40 1 -0.000003220 0.000004370 0.000004376 41 1 0.000007480 0.000009518 -0.000018019 42 1 0.000007269 0.000020782 -0.000003023 43 1 0.000035227 -0.000025752 -0.000001056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198296 RMS 0.000054960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125335 RMS 0.000025603 Search for a local minimum. Step number 12 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.18D-06 DEPred=-8.64D-07 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-02 DXNew= 5.0454D-01 3.8912D-02 Trust test= 1.37D+00 RLast= 1.30D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00169 0.00524 0.01047 0.01090 0.01112 Eigenvalues --- 0.01448 0.01506 0.01631 0.01654 0.01788 Eigenvalues --- 0.01813 0.01850 0.01892 0.01950 0.02093 Eigenvalues --- 0.02104 0.02117 0.02153 0.02158 0.02166 Eigenvalues --- 0.02187 0.02187 0.02212 0.02214 0.02217 Eigenvalues --- 0.02312 0.02374 0.02401 0.02480 0.02495 Eigenvalues --- 0.02513 0.02559 0.02730 0.02879 0.03050 Eigenvalues --- 0.04121 0.04641 0.05113 0.05658 0.06553 Eigenvalues --- 0.06985 0.08950 0.09186 0.10993 0.12446 Eigenvalues --- 0.12898 0.15635 0.15854 0.15977 0.15999 Eigenvalues --- 0.16000 0.16001 0.16006 0.16033 0.16377 Eigenvalues --- 0.16569 0.17585 0.17856 0.20461 0.20869 Eigenvalues --- 0.21997 0.22696 0.22956 0.23273 0.23443 Eigenvalues --- 0.24015 0.24075 0.24273 0.24400 0.24656 Eigenvalues --- 0.24894 0.25000 0.25057 0.25721 0.26218 Eigenvalues --- 0.28249 0.30109 0.30669 0.31178 0.31583 Eigenvalues --- 0.32574 0.33353 0.33995 0.34564 0.34982 Eigenvalues --- 0.35023 0.35099 0.35226 0.35310 0.35355 Eigenvalues --- 0.35402 0.35430 0.35569 0.35694 0.35805 Eigenvalues --- 0.35925 0.35969 0.36746 0.37380 0.40403 Eigenvalues --- 0.41945 0.42541 0.43400 0.45752 0.46327 Eigenvalues --- 0.46702 0.46951 0.48006 0.48936 0.49346 Eigenvalues --- 0.50500 0.50754 0.51746 0.52499 0.54248 Eigenvalues --- 0.54759 0.56416 0.57916 0.58271 0.61638 Eigenvalues --- 0.62690 0.64801 1.29340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.26831473D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40274 0.37274 -0.82152 -0.28331 0.27326 RFO-DIIS coefs: 0.07167 0.04667 0.00766 -0.08972 0.01982 Iteration 1 RMS(Cart)= 0.00179861 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29315 -0.00004 0.00013 -0.00019 -0.00006 3.29309 R2 3.23996 0.00001 -0.00020 0.00015 -0.00006 3.23991 R3 2.53675 0.00013 0.00041 -0.00011 0.00031 2.53706 R4 2.55229 -0.00011 -0.00030 0.00014 -0.00016 2.55213 R5 1.84789 0.00005 -0.00047 0.00039 -0.00008 1.84781 R6 2.60086 -0.00006 0.00002 -0.00017 -0.00015 2.60071 R7 2.56026 -0.00004 0.00028 -0.00022 0.00007 2.56032 R8 2.49932 0.00002 0.00047 -0.00030 0.00017 2.49949 R9 2.56001 -0.00008 -0.00025 0.00009 -0.00016 2.55985 R10 2.49630 0.00004 -0.00007 0.00008 0.00001 2.49631 R11 2.53334 -0.00003 -0.00037 0.00023 -0.00014 2.53320 R12 2.74568 -0.00002 0.00014 -0.00014 -0.00001 2.74567 R13 2.45947 0.00001 0.00018 -0.00013 0.00004 2.45951 R14 2.60230 -0.00007 -0.00001 -0.00005 -0.00006 2.60224 R15 2.19181 -0.00004 0.00009 -0.00009 -0.00000 2.19181 R16 2.04127 0.00001 -0.00004 0.00004 -0.00000 2.04127 R17 2.04008 0.00001 -0.00006 0.00005 -0.00001 2.04007 R18 2.86843 -0.00007 -0.00010 -0.00009 -0.00019 2.86823 R19 2.05290 0.00002 -0.00011 0.00007 -0.00004 2.05287 R20 2.06526 0.00004 -0.00008 0.00012 0.00004 2.06530 R21 2.96890 0.00007 0.00106 0.00002 0.00109 2.96999 R22 2.77627 0.00003 -0.00016 0.00003 -0.00013 2.77614 R23 2.79545 0.00002 -0.00040 0.00014 -0.00027 2.79518 R24 2.77711 0.00001 -0.00008 0.00004 -0.00004 2.77707 R25 2.99481 -0.00001 -0.00045 0.00003 -0.00041 2.99440 R26 2.54454 -0.00003 -0.00009 0.00008 -0.00001 2.54452 R27 2.04476 0.00001 0.00000 0.00001 0.00001 2.04477 R28 2.73788 -0.00003 -0.00017 -0.00012 -0.00029 2.73759 R29 2.55238 0.00000 0.00034 -0.00008 0.00026 2.55264 R30 2.05698 0.00000 -0.00010 0.00009 -0.00001 2.05697 R31 2.52505 0.00007 0.00023 -0.00000 0.00023 2.52528 R32 2.79151 -0.00001 0.00008 -0.00007 0.00001 2.79152 R33 2.05051 0.00003 -0.00003 0.00008 0.00004 2.05055 R34 2.58396 0.00001 0.00001 -0.00001 -0.00000 2.58396 R35 2.04101 0.00002 -0.00009 0.00010 0.00001 2.04103 R36 2.78904 0.00000 0.00008 -0.00006 0.00002 2.78906 R37 2.64657 -0.00003 0.00005 -0.00007 -0.00002 2.64656 R38 2.64567 -0.00007 -0.00017 0.00003 -0.00013 2.64554 R39 2.61815 0.00004 0.00020 -0.00012 0.00008 2.61823 R40 2.04902 0.00002 -0.00012 0.00013 0.00001 2.04903 R41 2.64511 -0.00005 -0.00011 0.00003 -0.00008 2.64503 R42 2.04834 0.00001 -0.00012 0.00011 -0.00001 2.04833 R43 2.64392 -0.00004 -0.00001 -0.00004 -0.00005 2.64388 R44 2.71233 0.00006 0.00004 0.00007 0.00011 2.71243 R45 2.61912 0.00006 0.00019 -0.00008 0.00011 2.61923 R46 2.04857 0.00001 -0.00014 0.00012 -0.00003 2.04854 R47 2.04714 0.00002 -0.00001 0.00004 0.00003 2.04717 A1 1.55400 -0.00003 -0.00011 0.00007 -0.00004 1.55396 A2 1.86524 0.00003 0.00036 -0.00000 0.00035 1.86560 A3 1.79421 -0.00007 -0.00043 0.00012 -0.00031 1.79391 A4 1.79363 -0.00006 -0.00005 -0.00020 -0.00025 1.79338 A5 1.90979 0.00004 0.00017 0.00004 0.00022 1.91001 A6 2.09579 -0.00003 -0.00011 -0.00009 -0.00020 2.09559 A7 2.27742 -0.00001 -0.00008 0.00004 -0.00005 2.27737 A8 1.94978 0.00000 -0.00013 0.00011 -0.00003 1.94975 A9 2.00054 0.00007 0.00018 0.00012 0.00030 2.00084 A10 2.15880 -0.00005 -0.00008 -0.00014 -0.00022 2.15858 A11 2.12384 -0.00002 -0.00009 0.00002 -0.00008 2.12377 A12 1.92658 0.00002 0.00013 -0.00009 0.00004 1.92662 A13 2.21274 -0.00004 0.00012 -0.00022 -0.00011 2.21263 A14 2.14386 0.00002 -0.00024 0.00031 0.00007 2.14393 A15 1.92542 -0.00000 0.00014 -0.00016 -0.00002 1.92539 A16 1.88904 0.00001 0.00018 -0.00010 0.00009 1.88912 A17 1.90544 -0.00002 -0.00020 0.00002 -0.00018 1.90525 A18 1.96080 -0.00000 0.00002 0.00010 0.00011 1.96091 A19 1.87622 0.00002 0.00002 0.00002 0.00004 1.87626 A20 1.90639 -0.00000 -0.00017 0.00013 -0.00005 1.90634 A21 1.97502 -0.00001 0.00015 -0.00009 0.00006 1.97507 A22 2.00742 0.00002 -0.00020 0.00004 -0.00015 2.00726 A23 2.00716 0.00001 -0.00007 -0.00002 -0.00009 2.00707 A24 2.11550 -0.00001 0.00003 0.00003 0.00006 2.11555 A25 2.10997 0.00001 0.00025 0.00010 0.00035 2.11031 A26 2.02848 -0.00000 -0.00033 -0.00024 -0.00057 2.02791 A27 2.16594 -0.00000 -0.00045 0.00014 -0.00030 2.16564 A28 1.94930 0.00000 0.00002 0.00015 0.00017 1.94947 A29 2.07485 0.00001 0.00060 0.00002 0.00062 2.07547 A30 2.09389 -0.00001 0.00031 -0.00018 0.00013 2.09402 A31 2.09910 -0.00002 0.00024 -0.00017 0.00006 2.09917 A32 2.08197 0.00002 -0.00006 0.00014 0.00008 2.08205 A33 2.10197 0.00000 -0.00016 0.00002 -0.00014 2.10184 A34 2.10916 -0.00005 -0.00040 0.00009 -0.00031 2.10885 A35 2.07587 -0.00000 0.00026 -0.00016 0.00010 2.07597 A36 2.08199 0.00005 0.00006 0.00011 0.00017 2.08216 A37 2.03508 0.00000 0.00010 0.00016 0.00026 2.03534 A38 2.06342 0.00002 0.00014 -0.00008 0.00006 2.06348 A39 2.16951 -0.00002 -0.00023 -0.00009 -0.00033 2.16919 A40 2.12914 -0.00002 -0.00046 0.00006 -0.00040 2.12875 A41 2.06169 0.00001 -0.00020 0.00002 -0.00018 2.06151 A42 2.11603 -0.00001 -0.00030 0.00010 -0.00020 2.11582 A43 2.10002 -0.00000 0.00059 -0.00013 0.00046 2.10048 A44 2.19263 0.00000 0.00012 -0.00003 0.00009 2.19272 A45 2.02809 -0.00001 -0.00036 0.00008 -0.00027 2.02782 A46 2.13148 0.00002 0.00008 0.00010 0.00018 2.13166 A47 1.92909 -0.00003 -0.00044 0.00006 -0.00038 1.92871 A48 1.94536 -0.00000 0.00011 -0.00012 -0.00000 1.94536 A49 1.99215 0.00002 0.00008 -0.00005 0.00004 1.99218 A50 2.19545 0.00003 -0.00003 0.00007 0.00004 2.19549 A51 2.09548 -0.00005 -0.00005 -0.00002 -0.00007 2.09540 A52 1.93189 0.00002 0.00019 -0.00014 0.00005 1.93194 A53 2.10288 -0.00004 -0.00040 0.00018 -0.00022 2.10266 A54 2.24835 0.00001 0.00021 -0.00004 0.00017 2.24852 A55 1.99692 -0.00002 -0.00003 0.00000 -0.00003 1.99689 A56 2.07792 -0.00001 0.00004 -0.00005 -0.00001 2.07791 A57 2.20830 0.00003 -0.00001 0.00005 0.00004 2.20834 A58 2.11853 0.00002 -0.00001 0.00002 0.00002 2.11854 A59 2.08775 -0.00001 0.00004 -0.00004 -0.00000 2.08775 A60 2.07690 -0.00002 -0.00003 0.00002 -0.00002 2.07689 A61 2.10763 0.00001 -0.00000 -0.00001 -0.00001 2.10762 A62 2.10218 -0.00001 0.00010 -0.00007 0.00003 2.10222 A63 2.07331 -0.00000 -0.00010 0.00007 -0.00003 2.07328 A64 2.08878 0.00001 -0.00010 0.00010 -0.00001 2.08877 A65 2.09943 0.00000 -0.00010 0.00005 -0.00005 2.09939 A66 2.09496 -0.00002 0.00020 -0.00015 0.00005 2.09501 A67 2.09658 -0.00003 0.00021 -0.00018 0.00003 2.09661 A68 2.09250 0.00002 -0.00007 0.00009 0.00002 2.09252 A69 2.09410 0.00001 -0.00014 0.00009 -0.00005 2.09405 A70 2.08887 0.00001 -0.00023 0.00017 -0.00006 2.08881 A71 2.09472 -0.00001 0.00025 -0.00017 0.00008 2.09480 A72 2.09959 -0.00000 -0.00002 -0.00000 -0.00002 2.09957 A73 2.10757 0.00001 0.00016 -0.00010 0.00005 2.10763 A74 2.07935 -0.00001 0.00008 -0.00003 0.00005 2.07940 A75 2.09626 0.00000 -0.00023 0.00013 -0.00010 2.09616 A76 3.14150 -0.00001 0.00021 -0.00021 0.00000 3.14151 A77 3.14111 0.00003 0.00013 0.00035 0.00048 3.14159 D1 0.00734 -0.00000 -0.00008 0.00015 0.00007 0.00742 D2 3.13308 0.00000 0.00025 -0.00007 0.00018 3.13325 D3 -0.00838 0.00000 0.00008 -0.00013 -0.00006 -0.00843 D4 3.12224 0.00000 0.00007 0.00000 0.00007 3.12230 D5 -0.85375 0.00002 0.00170 0.00018 0.00188 -0.85187 D6 1.68117 0.00002 0.00169 0.00016 0.00185 1.68302 D7 2.90476 -0.00000 0.00114 0.00017 0.00131 2.90607 D8 -0.00779 -0.00001 -0.00000 -0.00038 -0.00038 -0.00817 D9 3.13421 0.00000 -0.00007 0.00005 -0.00002 3.13419 D10 0.00673 0.00001 0.00011 0.00025 0.00036 0.00710 D11 -3.13121 0.00001 -0.00064 0.00064 0.00000 -3.13120 D12 -0.00094 -0.00001 0.00017 -0.00016 0.00001 -0.00094 D13 3.12181 -0.00002 -0.00063 -0.00061 -0.00123 3.12058 D14 0.00552 0.00001 -0.00010 0.00034 0.00024 0.00576 D15 -3.13647 -0.00000 -0.00004 -0.00008 -0.00012 -3.13658 D16 -0.00388 0.00000 -0.00018 -0.00007 -0.00025 -0.00413 D17 3.13423 0.00000 0.00054 -0.00044 0.00010 3.13433 D18 -3.12404 0.00002 0.00072 0.00045 0.00117 -3.12287 D19 0.01407 0.00002 0.00144 0.00007 0.00151 0.01558 D20 -0.83785 -0.00000 -0.00167 0.00013 -0.00153 -0.83938 D21 -2.98961 -0.00000 -0.00190 0.00018 -0.00172 -2.99133 D22 1.22024 0.00001 -0.00168 0.00007 -0.00161 1.21863 D23 2.28039 -0.00002 -0.00265 -0.00042 -0.00307 2.27731 D24 0.12863 -0.00002 -0.00288 -0.00038 -0.00326 0.12537 D25 -1.94471 -0.00001 -0.00266 -0.00048 -0.00315 -1.94786 D26 -0.00411 0.00000 0.00006 -0.00013 -0.00007 -0.00418 D27 -3.13084 -0.00000 -0.00025 0.00008 -0.00017 -3.13101 D28 -0.00263 0.00000 0.00000 0.00002 0.00003 -0.00260 D29 -3.13513 0.00000 0.00020 -0.00006 0.00014 -3.13499 D30 1.17420 -0.00002 -0.00049 0.00008 -0.00041 1.17379 D31 -1.31880 -0.00003 -0.00039 0.00010 -0.00029 -1.31910 D32 -2.62471 0.00000 -0.00002 0.00004 0.00001 -2.62470 D33 -2.99957 -0.00001 -0.00015 -0.00009 -0.00024 -2.99981 D34 0.79061 -0.00003 -0.00005 -0.00007 -0.00012 0.79049 D35 -0.51530 0.00001 0.00032 -0.00013 0.00019 -0.51511 D36 -0.90177 -0.00000 -0.00034 0.00014 -0.00020 -0.90197 D37 2.88841 -0.00002 -0.00024 0.00016 -0.00008 2.88833 D38 1.58251 0.00002 0.00013 0.00010 0.00023 1.58273 D39 -0.03198 -0.00002 -0.00102 -0.00021 -0.00122 -0.03321 D40 -2.58358 -0.00002 0.00043 -0.00036 0.00007 -2.58351 D41 2.44991 -0.00002 -0.00099 -0.00028 -0.00127 2.44864 D42 -0.10169 -0.00002 0.00045 -0.00043 0.00002 -0.10166 D43 0.07748 0.00002 0.00072 0.00007 0.00080 0.07828 D44 2.67256 0.00000 0.00048 -0.00009 0.00038 2.67295 D45 -2.39557 0.00001 0.00017 0.00014 0.00031 -2.39526 D46 0.19951 -0.00001 -0.00008 -0.00003 -0.00011 0.19940 D47 -2.89524 0.00000 0.00271 -0.00011 0.00260 -2.89264 D48 0.26405 0.00000 0.00200 0.00007 0.00206 0.26611 D49 -0.27240 -0.00000 0.00130 0.00004 0.00134 -0.27106 D50 2.88689 -0.00001 0.00059 0.00021 0.00080 2.88769 D51 2.28349 0.00000 0.00286 -0.00003 0.00283 2.28632 D52 -0.84040 -0.00000 0.00215 0.00015 0.00229 -0.83811 D53 0.05579 -0.00001 -0.00375 0.00008 -0.00367 0.05212 D54 3.08681 -0.00001 -0.00296 0.00006 -0.00290 3.08392 D55 -2.51879 0.00000 -0.00227 0.00005 -0.00222 -2.52101 D56 0.51223 0.00000 -0.00148 0.00004 -0.00145 0.51079 D57 1.21568 -0.00001 -0.00396 0.00004 -0.00392 1.21177 D58 -2.03647 -0.00001 -0.00317 0.00003 -0.00314 -2.03962 D59 -0.22440 -0.00002 -0.00120 -0.00025 -0.00145 -0.22585 D60 -2.56561 0.00000 -0.00093 -0.00025 -0.00118 -2.56679 D61 2.28248 -0.00001 0.00040 -0.00020 0.00020 2.28268 D62 -0.05873 0.00001 0.00067 -0.00020 0.00047 -0.05826 D63 3.13172 0.00000 -0.00019 -0.00004 -0.00023 3.13148 D64 -0.20417 0.00000 -0.00063 0.00021 -0.00042 -0.20459 D65 -0.02778 0.00001 0.00053 -0.00022 0.00031 -0.02747 D66 2.91952 0.00001 0.00009 0.00003 0.00012 2.91964 D67 -2.83869 -0.00002 -0.00038 -0.00029 -0.00067 -2.83936 D68 0.48100 -0.00000 -0.00038 -0.00020 -0.00058 0.48041 D69 0.49346 -0.00001 0.00012 -0.00056 -0.00044 0.49302 D70 -2.47003 0.00000 0.00012 -0.00047 -0.00035 -2.47038 D71 -0.25929 0.00003 -0.00036 0.00069 0.00033 -0.25896 D72 2.69220 0.00002 -0.00031 0.00060 0.00028 2.69248 D73 2.77413 -0.00001 0.00192 -0.00044 0.00148 2.77560 D74 -0.25341 -0.00001 0.00109 -0.00042 0.00068 -0.25273 D75 -0.06274 -0.00003 -0.00037 -0.00013 -0.00050 -0.06324 D76 3.06213 -0.00002 -0.00003 -0.00036 -0.00039 3.06175 D77 1.26893 0.00002 0.00048 -0.00009 0.00039 1.26932 D78 -1.88938 0.00002 0.00082 -0.00032 0.00050 -1.88888 D79 -2.67952 -0.00001 -0.00000 -0.00002 -0.00003 -2.67954 D80 0.44535 -0.00000 0.00034 -0.00025 0.00008 0.44544 D81 0.00811 -0.00000 -0.00006 0.00009 0.00003 0.00814 D82 3.13981 -0.00000 -0.00027 0.00018 -0.00009 3.13972 D83 -3.12134 -0.00000 -0.00005 -0.00005 -0.00010 -3.12144 D84 0.01036 -0.00000 -0.00026 0.00003 -0.00023 0.01014 D85 -2.95296 -0.00000 0.00029 -0.00009 0.00019 -2.95277 D86 0.18899 -0.00000 0.00020 0.00001 0.00021 0.18920 D87 0.19894 0.00000 0.00051 -0.00019 0.00032 0.19925 D88 -2.94230 0.00000 0.00041 -0.00008 0.00033 -2.94197 D89 -3.13237 0.00000 -0.00014 0.00012 -0.00001 -3.13238 D90 0.02168 0.00000 -0.00023 0.00019 -0.00004 0.02164 D91 0.00887 -0.00000 -0.00005 0.00002 -0.00003 0.00884 D92 -3.12027 0.00000 -0.00014 0.00008 -0.00005 -3.12032 D93 3.13436 -0.00000 0.00015 -0.00014 0.00001 3.13437 D94 -0.00620 -0.00000 0.00027 -0.00023 0.00004 -0.00616 D95 -0.00688 -0.00000 0.00006 -0.00004 0.00002 -0.00686 D96 3.13574 0.00000 0.00018 -0.00013 0.00005 3.13579 D97 -0.00481 0.00000 -0.00003 0.00004 0.00001 -0.00480 D98 -3.14011 -0.00000 -0.00000 -0.00000 -0.00001 -3.14012 D99 3.12453 0.00000 0.00005 -0.00002 0.00003 3.12456 D100 -0.01077 -0.00000 0.00009 -0.00007 0.00002 -0.01075 D101 -0.00133 -0.00000 0.00010 -0.00009 0.00001 -0.00131 D102 -3.13956 -0.00000 0.00015 -0.00012 0.00003 -3.13953 D103 3.13399 -0.00000 0.00007 -0.00004 0.00003 3.13402 D104 -0.00424 -0.00000 0.00011 -0.00007 0.00004 -0.00420 D105 0.00328 0.00000 -0.00009 0.00007 -0.00002 0.00326 D106 -3.14002 0.00000 -0.00005 0.00003 -0.00002 -3.14004 D107 3.14151 0.00000 -0.00013 0.00010 -0.00003 3.14148 D108 -0.00179 0.00000 -0.00009 0.00006 -0.00004 -0.00183 D109 0.00088 -0.00000 0.00001 -0.00001 -0.00000 0.00088 D110 3.14143 -0.00000 -0.00012 0.00008 -0.00003 3.14140 D111 -3.13900 0.00000 -0.00003 0.00003 0.00000 -3.13900 D112 0.00155 0.00000 -0.00016 0.00013 -0.00003 0.00153 Item Value Threshold Converged? Maximum Force 0.000125 0.000002 NO RMS Force 0.000026 0.000001 NO Maximum Displacement 0.013396 0.000006 NO RMS Displacement 0.001799 0.000004 NO Predicted change in Energy=-5.496635D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.707201 5.251889 7.301364 2 9 0 -1.096212 8.020741 3.893918 3 9 0 3.921220 9.706882 4.014902 4 8 0 3.114446 5.637461 4.848437 5 1 0 3.288992 5.419766 3.911275 6 7 0 5.240700 7.463517 0.930625 7 7 0 4.369619 6.039345 2.442565 8 7 0 4.967077 7.082774 3.066492 9 7 0 2.059617 7.509204 8.470312 10 7 0 -0.516824 9.400862 15.385806 11 6 0 4.557630 6.317130 1.164870 12 6 0 5.475484 7.918686 2.150120 13 6 0 4.956405 7.166640 4.516978 14 6 0 3.555267 6.925748 5.048494 15 6 0 2.443621 8.031933 4.945154 16 6 0 1.083284 7.560702 4.605602 17 6 0 0.138725 8.437596 4.215809 18 6 0 0.380325 9.857104 4.374778 19 6 0 1.669293 10.259439 4.338137 20 6 0 2.683263 9.397185 4.457026 21 6 0 3.105848 7.548193 6.300993 22 6 0 2.325128 6.880143 7.362278 23 6 0 1.050909 5.473171 8.869730 24 6 0 1.337008 6.724443 9.341080 25 6 0 0.939918 7.282812 10.648307 26 6 0 0.405272 6.470652 11.656246 27 6 0 0.026717 7.010378 12.874863 28 6 0 0.185237 8.381963 13.104562 29 6 0 0.724869 9.203018 12.108525 30 6 0 1.097828 8.652227 10.892534 31 6 0 -0.203040 8.945545 14.366254 32 1 0 4.189123 5.669062 0.383186 33 1 0 5.994663 8.828367 2.411611 34 1 0 0.851725 6.507042 4.689328 35 1 0 -0.451077 10.489843 4.680149 36 1 0 3.747709 8.322633 6.708067 37 1 0 0.489904 4.682221 9.345346 38 1 0 0.291020 5.403839 11.499527 39 1 0 -0.384985 6.374473 13.650121 40 1 0 0.848231 10.264831 12.288751 41 1 0 1.516208 9.281689 10.116446 42 1 0 5.345645 8.139328 4.804177 43 1 0 5.602003 6.385521 4.926253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.209256 0.000000 3 F 5.962355 5.294556 0.000000 4 O 2.854094 4.931609 4.231531 0.000000 5 H 3.744723 5.098567 4.334722 0.977819 0.000000 6 N 7.613359 7.017696 4.035652 4.817125 4.107354 7 N 5.596114 5.992300 4.015487 2.743208 1.925809 8 N 5.649165 6.190952 2.979806 2.948983 2.509028 9 N 2.566341 5.582499 5.305283 4.211183 5.163519 10 N 9.355130 11.588956 12.210132 11.763735 12.727852 11 C 6.849543 6.505069 4.474161 4.014150 3.155542 12 C 6.917159 6.799885 3.015095 4.249637 3.758593 13 C 4.687900 6.144254 2.788641 2.416830 2.489721 14 C 3.360443 4.916128 2.989472 1.376237 1.905820 15 C 3.717887 3.692647 2.419529 2.488545 2.933764 16 C 3.603751 2.338446 3.606785 2.807747 3.151325 17 C 4.704200 1.342553 3.994837 4.134718 4.373125 18 C 5.615471 2.404915 3.562304 5.050263 5.325894 19 C 5.818738 3.585682 2.341148 4.869451 5.121334 20 C 5.121175 4.061541 1.350527 3.804557 4.060125 21 C 2.868792 4.865657 3.248228 2.400185 3.205385 22 C 1.742629 5.003603 4.662926 2.913190 3.869257 23 C 1.714484 5.988233 7.052116 4.522828 5.440417 24 C 2.542814 6.105123 6.628821 4.952238 5.915674 25 C 3.989410 7.093104 7.665920 6.408919 7.374054 26 C 4.705889 8.056734 9.012503 7.374286 8.330952 27 C 6.081135 9.107094 10.046750 8.708759 9.670490 28 C 6.766893 9.306371 9.916395 9.180204 10.145167 29 C 6.299619 8.496698 8.716494 8.433988 9.385235 30 C 4.982985 7.361604 7.509039 7.048878 7.999249 31 C 8.197853 10.550964 11.168690 10.608392 11.572899 32 H 7.361736 6.766860 5.437382 4.592863 3.649630 33 H 7.421807 7.289033 2.764326 4.941220 4.603065 34 H 3.021586 2.591991 4.485045 2.429279 2.779894 35 H 6.242203 2.670360 4.491387 6.023860 6.347044 36 H 3.734320 5.610182 3.033049 3.327070 4.056982 37 H 2.446261 6.586315 8.089176 5.293665 6.156947 38 H 4.433196 8.161978 9.365583 7.229337 8.159023 39 H 6.778211 9.919653 11.067330 9.500465 10.452496 40 H 7.123303 8.904494 8.843706 9.050224 9.980685 41 H 4.919396 6.865463 6.572192 6.602021 7.520729 42 H 5.273664 6.506931 2.260347 3.352544 3.524643 43 H 4.700613 6.971782 3.832366 2.598767 2.704234 6 7 8 9 10 6 N 0.000000 7 N 2.252335 0.000000 8 N 2.186725 1.354616 0.000000 9 N 8.183414 6.620448 6.151132 0.000000 10 N 15.679753 14.237437 13.682551 7.618430 0.000000 11 C 1.354865 1.320991 2.090460 7.812207 15.410857 12 C 1.322676 2.200088 1.340510 7.195878 14.604383 13 C 3.609832 2.432756 1.452948 4.913001 12.372526 14 C 4.481822 2.870496 2.438482 3.779712 11.382800 15 C 4.925768 3.734009 3.286046 3.584333 10.938255 16 C 5.549686 4.218205 4.204893 3.986459 11.052571 17 C 6.145846 5.176530 5.144847 4.759467 11.230604 18 C 6.419867 5.850059 5.517863 5.010594 11.056934 19 C 5.673030 5.356691 4.752227 4.979057 11.294567 20 C 4.766033 4.263443 3.536367 4.478824 11.387660 21 C 5.779760 4.331421 3.760689 2.408747 9.954394 22 C 7.085693 5.393557 5.047249 1.301519 8.877371 23 C 9.194847 7.255538 7.183645 2.307045 7.768127 24 C 9.301656 7.566743 7.257841 1.377044 6.865757 25 C 10.628392 8.980159 8.587312 2.459398 5.390003 26 C 11.807036 10.039621 9.745184 3.737061 4.831771 27 C 13.040544 11.341805 10.982555 4.876636 3.509229 28 C 13.213856 11.690812 11.194495 5.074572 2.595211 29 C 12.180479 10.803880 10.210295 4.229321 3.510201 30 C 10.854311 9.430469 8.870243 2.845822 4.832913 31 C 14.572126 13.096930 12.565216 6.476483 1.159853 32 H 2.150714 2.100173 3.131121 8.562857 16.160163 33 H 2.150488 3.228060 2.128826 7.343884 14.527799 34 H 5.857115 4.200269 4.461074 4.093796 11.165203 35 H 7.457473 6.932014 6.600636 5.436279 10.761101 36 H 6.028759 4.877979 4.035489 2.572320 9.728925 37 H 10.055506 8.033826 8.076616 3.349852 7.730862 38 H 11.850878 9.953261 9.787768 4.091044 5.633114 39 H 13.950625 12.178993 11.881054 5.839017 3.491278 40 H 12.495927 11.278399 10.589638 4.862244 3.493074 41 H 10.077545 8.805862 8.151415 2.479266 5.649210 42 H 3.933464 3.307532 2.068615 4.963425 12.162684 43 H 4.154234 2.794158 2.085186 5.135320 12.487377 11 12 13 14 15 11 C 0.000000 12 C 2.092404 0.000000 13 C 3.480994 2.537132 0.000000 14 C 4.056807 3.615762 1.517803 0.000000 15 C 4.658339 4.125195 2.691867 1.571649 0.000000 16 C 5.045413 5.044698 3.894125 2.590371 1.479146 17 C 5.773329 5.746072 4.991600 3.827768 2.451337 18 C 6.347030 5.887887 5.310304 4.373443 2.813142 19 C 5.826998 4.975302 4.516912 3.895510 2.435125 20 C 4.882447 3.912068 3.185295 2.686676 1.469561 21 C 5.477494 4.793975 2.598625 1.469071 1.584566 22 C 6.611271 6.178180 3.886056 2.620862 2.680139 23 C 8.507304 8.408958 6.088283 4.794125 4.887659 24 C 8.797086 8.382310 6.047109 4.836061 4.717869 25 C 10.195879 9.653750 7.330679 6.190755 5.945440 26 C 11.284264 10.870616 8.495078 7.334300 7.185487 27 C 12.575122 12.063756 9.704663 8.585445 8.352561 28 C 12.881676 12.173789 9.898871 8.853129 8.473414 29 C 11.949142 11.108002 8.926607 7.939846 7.459185 30 C 10.585384 9.804681 7.598901 6.570582 6.129214 31 C 14.277573 13.510515 11.260223 10.248176 9.828359 32 H 1.080194 3.136492 4.463149 4.873000 5.426001 33 H 3.150514 1.079557 2.876089 4.064944 4.434303 34 H 5.117773 5.460721 4.160910 2.759249 2.219206 35 H 7.406474 6.938013 6.349107 5.374872 3.806682 36 H 5.950214 4.891141 2.756471 2.177729 2.212016 37 H 9.281137 9.332845 7.031010 5.735224 5.865089 38 H 11.217985 10.982466 8.580750 7.388325 7.382437 39 H 13.428113 12.999220 10.610008 9.477208 9.301862 40 H 12.372740 11.388929 9.320747 8.420145 7.839612 41 H 9.908056 8.999778 6.903798 5.949148 5.400393 42 H 4.145591 2.666376 1.086330 2.176677 2.907430 43 H 3.904279 3.173881 1.092909 2.120358 3.561798 16 17 18 19 20 16 C 0.000000 17 C 1.346504 0.000000 18 C 2.412653 1.448670 0.000000 19 C 2.774550 2.382586 1.350798 0.000000 20 C 2.440221 2.730142 2.349854 1.336320 0.000000 21 C 2.639180 3.734013 4.058307 3.642437 2.645291 22 C 3.099128 4.135974 4.644320 4.582050 3.860602 23 C 4.747801 5.592751 6.314518 6.620128 6.126534 24 C 4.815439 5.535267 5.949199 6.134823 5.727996 25 C 6.050789 6.584259 6.804211 7.015022 6.770656 26 C 7.166553 7.700650 8.030471 8.337108 8.098308 27 C 8.354631 8.776600 8.971083 9.280632 9.144072 28 C 8.585643 8.889048 8.855689 9.087218 9.058183 29 C 7.688922 7.951378 7.769002 7.898537 7.900534 30 C 6.380999 6.748674 6.666910 6.772727 6.669657 31 C 9.941969 10.168891 10.049919 10.285674 10.330901 32 H 5.572552 6.225713 6.926719 6.562220 5.723870 33 H 5.526502 6.140020 6.035985 4.946543 3.933529 34 H 1.082048 2.111783 3.397657 3.856453 3.429493 35 H 3.307520 2.185222 1.088503 2.160099 3.326826 36 H 3.478514 4.387406 4.374713 3.699675 2.711990 37 H 5.576999 6.366971 7.176209 7.587388 7.137043 38 H 7.266769 7.891731 8.402476 8.761392 8.441946 39 H 9.239386 9.671452 9.937123 10.296896 10.152040 40 H 8.148517 8.307501 7.938271 7.992899 8.090492 41 H 5.789527 6.117800 5.881164 5.862447 5.779653 42 H 4.306038 5.248539 5.271579 4.269383 2.964962 43 H 4.680031 5.879044 6.294596 5.551516 4.220111 21 22 23 24 25 21 C 0.000000 22 C 1.477206 0.000000 23 C 3.889331 2.423967 0.000000 24 C 3.612407 2.217269 1.367372 0.000000 25 C 4.864238 3.588723 2.539774 1.475905 0.000000 26 C 6.093680 4.721408 3.029272 2.508492 1.400497 27 C 7.279152 5.973964 4.410563 3.779714 2.421922 28 C 7.450750 6.309391 5.210015 4.270567 2.794792 29 C 6.491143 5.521181 4.950541 3.765209 2.421916 30 C 5.131597 4.136334 3.768333 2.486075 1.399957 31 C 8.828917 7.727432 6.621295 5.705911 4.230150 32 H 6.302781 7.324542 9.050314 9.460034 10.887342 33 H 5.011127 6.462984 8.798031 8.610330 9.786845 34 H 2.960157 3.074863 4.310954 4.682047 6.009910 35 H 4.892050 5.284984 6.706381 6.252981 6.916562 36 H 1.085105 2.128968 4.479392 3.911323 4.948779 37 H 4.932042 3.483026 1.080064 2.210944 2.943346 38 H 6.288582 4.840858 2.738261 2.738061 2.162449 39 H 8.220293 6.865667 5.072107 4.653554 3.404605 40 H 6.951993 6.156905 5.889889 4.632711 3.404688 41 H 4.482148 3.742622 4.034305 2.678211 2.147207 42 H 2.758005 4.153667 6.487054 6.217279 7.368711 43 H 3.077744 4.113001 6.090637 6.147825 7.435191 26 27 28 29 30 26 C 0.000000 27 C 1.385509 0.000000 28 C 2.408141 1.399691 0.000000 29 C 2.787925 2.425358 1.399079 0.000000 30 C 2.412915 2.787933 2.408096 1.386039 0.000000 31 C 3.720119 2.453957 1.435358 2.454516 3.720890 32 H 11.918135 13.235057 13.609714 12.726880 11.353492 33 H 11.057277 12.181999 12.177352 11.042701 9.794697 34 H 6.981303 8.242388 8.647294 7.894863 6.568269 35 H 8.096491 8.915621 8.707398 7.630173 6.661057 36 H 6.251895 7.321009 7.321876 6.251207 4.963897 37 H 2.923337 4.253509 5.283238 5.303581 4.303987 38 H 1.084299 2.131284 3.384752 3.872062 3.401677 39 H 2.146927 1.083928 2.157036 3.407193 3.871845 40 H 3.871959 3.407327 2.156455 1.084041 2.147606 41 H 3.392211 3.871215 3.392613 2.144944 1.083318 42 H 8.610610 9.731469 9.776762 8.708416 7.441446 43 H 8.503297 9.729063 10.010588 9.127418 7.811662 31 32 33 34 35 31 C 0.000000 32 H 15.018410 0.000000 33 H 13.466208 4.166016 0.000000 34 H 10.035025 5.512104 6.084929 0.000000 35 H 9.811576 7.952060 7.032377 4.190475 0.000000 36 H 8.639692 6.873165 4.874844 3.969685 5.141892 37 H 6.623112 9.745686 9.775970 5.013920 7.508527 38 H 4.583220 11.782979 11.262733 6.921724 8.539442 39 H 2.675138 14.051036 13.153920 9.046703 9.869196 40 H 2.676137 13.191858 11.229741 8.477748 7.722024 41 H 4.596703 10.720629 8.923370 6.131380 5.906198 42 H 11.084729 5.194701 2.573008 4.782559 6.256380 43 H 11.373912 4.811341 3.527762 4.757735 7.317500 36 37 38 39 40 36 H 0.000000 37 H 5.551678 0.000000 38 H 6.589852 2.280522 0.000000 39 H 8.310632 4.707465 2.454417 0.000000 40 H 6.582032 6.321199 4.956067 4.302213 0.000000 41 H 4.185264 4.775249 4.295547 4.955129 2.476221 42 H 2.492348 7.493465 8.823823 10.686700 8.986843 43 H 3.219576 6.968728 8.507536 10.580644 9.584037 41 42 43 41 H 0.000000 42 H 6.647539 0.000000 43 H 7.212463 1.776643 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252658 0.0642868 0.0619056 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.2213403653 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1872124912 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000654 0.001008 -0.000681 Rot= 1.000000 -0.000026 0.000015 0.000043 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2635 647. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2075 707. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191403 A.U. after 9 cycles NFock= 9 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 0.000005972 0.000029518 -0.000031385 2 9 -0.000025215 -0.000005115 0.000001156 3 9 -0.000019382 -0.000003199 0.000001051 4 8 -0.000007121 0.000094104 0.000090794 5 1 0.000021000 -0.000023673 -0.000085773 6 7 -0.000062509 -0.000043633 0.000051667 7 7 0.000003595 0.000024371 0.000001185 8 7 0.000047140 -0.000028252 0.000069868 9 7 -0.000016248 -0.000023732 0.000008133 10 7 0.000008668 -0.000024014 -0.000038681 11 6 0.000041299 0.000029046 -0.000076930 12 6 -0.000006791 -0.000001624 -0.000011693 13 6 -0.000068975 0.000023778 -0.000009499 14 6 0.000046876 -0.000115417 -0.000009704 15 6 -0.000026742 0.000083757 0.000008916 16 6 -0.000024712 -0.000063888 -0.000011956 17 6 0.000062978 0.000051009 0.000026209 18 6 0.000010296 -0.000055883 -0.000032597 19 6 -0.000039887 0.000038286 0.000049910 20 6 0.000047335 -0.000027814 -0.000022266 21 6 -0.000038483 0.000004048 -0.000006780 22 6 0.000009638 -0.000048287 0.000026242 23 6 0.000013262 0.000013885 0.000008915 24 6 0.000012913 0.000031631 -0.000013550 25 6 0.000000747 0.000002106 0.000005610 26 6 0.000001457 0.000038875 0.000007016 27 6 0.000020732 0.000016990 -0.000044866 28 6 -0.000003848 0.000002512 0.000008952 29 6 -0.000012782 -0.000058434 0.000002840 30 6 -0.000001819 -0.000012695 -0.000006872 31 6 -0.000016887 0.000036881 0.000058275 32 1 0.000001120 -0.000003123 -0.000016993 33 1 0.000008803 0.000013368 -0.000015826 34 1 -0.000003079 -0.000002367 -0.000006451 35 1 -0.000008886 0.000012898 -0.000011578 36 1 -0.000000898 0.000019642 0.000011529 37 1 -0.000002368 -0.000012693 0.000004154 38 1 0.000003535 -0.000020902 -0.000008440 39 1 -0.000006178 -0.000001771 0.000018119 40 1 -0.000003964 0.000012587 0.000009157 41 1 0.000005520 -0.000001760 -0.000012422 42 1 0.000001898 0.000018141 0.000001252 43 1 0.000021987 -0.000019156 0.000003311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115417 RMS 0.000032423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091253 RMS 0.000016159 Search for a local minimum. Step number 13 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -6.23D-07 DEPred=-5.50D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.23D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00152 0.00483 0.01050 0.01090 0.01107 Eigenvalues --- 0.01445 0.01501 0.01574 0.01657 0.01788 Eigenvalues --- 0.01829 0.01847 0.01876 0.02015 0.02087 Eigenvalues --- 0.02101 0.02123 0.02157 0.02158 0.02169 Eigenvalues --- 0.02187 0.02190 0.02212 0.02214 0.02217 Eigenvalues --- 0.02334 0.02361 0.02398 0.02459 0.02497 Eigenvalues --- 0.02521 0.02567 0.02678 0.02876 0.03143 Eigenvalues --- 0.04107 0.04606 0.05122 0.05674 0.06510 Eigenvalues --- 0.07145 0.08761 0.09179 0.11000 0.12228 Eigenvalues --- 0.12881 0.15696 0.15858 0.15984 0.15999 Eigenvalues --- 0.16000 0.16001 0.16006 0.16038 0.16249 Eigenvalues --- 0.16671 0.17578 0.17891 0.20471 0.20894 Eigenvalues --- 0.22033 0.22767 0.22958 0.23172 0.23426 Eigenvalues --- 0.23992 0.24137 0.24299 0.24658 0.24658 Eigenvalues --- 0.24935 0.25000 0.25102 0.25757 0.26022 Eigenvalues --- 0.28210 0.30208 0.30403 0.30931 0.32266 Eigenvalues --- 0.32846 0.33508 0.33985 0.34535 0.34990 Eigenvalues --- 0.35027 0.35089 0.35200 0.35305 0.35346 Eigenvalues --- 0.35397 0.35428 0.35577 0.35683 0.35762 Eigenvalues --- 0.35932 0.35964 0.36836 0.37685 0.40234 Eigenvalues --- 0.41943 0.42548 0.44014 0.45833 0.46494 Eigenvalues --- 0.46575 0.47312 0.48036 0.48539 0.49431 Eigenvalues --- 0.50448 0.50940 0.51965 0.52419 0.54324 Eigenvalues --- 0.55027 0.56357 0.57777 0.59901 0.60075 Eigenvalues --- 0.63132 0.66721 1.29348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.98341502D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12016 0.18344 -0.07940 -0.42469 0.09046 RFO-DIIS coefs: 0.12052 -0.02033 0.02209 0.01454 -0.02680 Iteration 1 RMS(Cart)= 0.00083779 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29309 -0.00004 -0.00000 -0.00007 -0.00008 3.29302 R2 3.23991 0.00002 -0.00008 0.00009 0.00001 3.23992 R3 2.53706 0.00002 0.00026 -0.00013 0.00013 2.53719 R4 2.55213 -0.00002 -0.00022 0.00013 -0.00009 2.55204 R5 1.84781 0.00009 -0.00017 0.00022 0.00005 1.84786 R6 2.60071 -0.00007 -0.00004 -0.00008 -0.00012 2.60060 R7 2.56032 -0.00007 0.00010 -0.00015 -0.00005 2.56027 R8 2.49949 -0.00000 0.00021 -0.00015 0.00007 2.49956 R9 2.55985 0.00003 -0.00016 0.00013 -0.00003 2.55982 R10 2.49631 0.00004 -0.00001 0.00006 0.00004 2.49636 R11 2.53320 0.00002 -0.00018 0.00014 -0.00004 2.53316 R12 2.74567 0.00000 0.00008 -0.00006 0.00001 2.74569 R13 2.45951 -0.00001 0.00008 -0.00006 0.00002 2.45953 R14 2.60224 -0.00004 -0.00004 -0.00003 -0.00008 2.60216 R15 2.19181 -0.00005 0.00002 -0.00004 -0.00001 2.19179 R16 2.04127 0.00002 -0.00001 0.00003 0.00002 2.04129 R17 2.04007 0.00001 -0.00002 0.00002 0.00000 2.04007 R18 2.86823 -0.00002 -0.00009 0.00001 -0.00009 2.86814 R19 2.05287 0.00002 -0.00003 0.00004 0.00001 2.05287 R20 2.06530 0.00003 -0.00000 0.00004 0.00004 2.06534 R21 2.96999 0.00003 0.00052 -0.00003 0.00049 2.97047 R22 2.77614 0.00002 -0.00005 0.00003 -0.00002 2.77612 R23 2.79518 0.00002 -0.00012 0.00005 -0.00007 2.79511 R24 2.77707 -0.00001 -0.00002 -0.00005 -0.00007 2.77700 R25 2.99440 0.00001 -0.00024 0.00010 -0.00014 2.99425 R26 2.54452 -0.00000 -0.00007 0.00006 -0.00001 2.54452 R27 2.04477 0.00000 0.00000 -0.00001 -0.00000 2.04477 R28 2.73759 -0.00003 -0.00008 -0.00006 -0.00014 2.73745 R29 2.55264 -0.00002 0.00013 -0.00004 0.00009 2.55273 R30 2.05697 0.00001 -0.00005 0.00005 0.00001 2.05698 R31 2.52528 0.00003 0.00014 -0.00002 0.00012 2.52540 R32 2.79152 -0.00001 0.00001 -0.00001 -0.00000 2.79151 R33 2.05055 0.00002 0.00000 0.00003 0.00003 2.05058 R34 2.58396 0.00001 0.00000 0.00001 0.00001 2.58397 R35 2.04103 0.00001 -0.00002 0.00003 0.00001 2.04103 R36 2.78906 -0.00000 0.00003 -0.00001 0.00002 2.78907 R37 2.64656 -0.00002 0.00000 -0.00002 -0.00001 2.64654 R38 2.64554 -0.00002 -0.00012 0.00005 -0.00007 2.64547 R39 2.61823 -0.00000 0.00010 -0.00007 0.00003 2.61826 R40 2.04903 0.00002 -0.00003 0.00005 0.00002 2.04905 R41 2.64503 -0.00001 -0.00007 0.00003 -0.00004 2.64499 R42 2.04833 0.00002 -0.00004 0.00005 0.00001 2.04834 R43 2.64388 -0.00002 -0.00003 -0.00001 -0.00003 2.64384 R44 2.71243 0.00003 0.00006 -0.00001 0.00006 2.71249 R45 2.61923 0.00001 0.00011 -0.00006 0.00005 2.61929 R46 2.04854 0.00001 -0.00006 0.00006 0.00000 2.04855 R47 2.04717 0.00001 0.00002 0.00000 0.00002 2.04719 A1 1.55396 -0.00002 -0.00006 0.00000 -0.00006 1.55390 A2 1.86560 0.00000 0.00013 0.00003 0.00016 1.86576 A3 1.79391 0.00004 -0.00028 0.00024 -0.00004 1.79386 A4 1.79338 0.00003 -0.00012 0.00014 0.00002 1.79340 A5 1.91001 -0.00004 0.00013 -0.00015 -0.00003 1.90998 A6 2.09559 0.00003 -0.00003 0.00004 0.00001 2.09560 A7 2.27737 0.00001 -0.00011 0.00011 0.00000 2.27737 A8 1.94975 0.00001 -0.00005 0.00004 -0.00001 1.94974 A9 2.00084 -0.00003 0.00019 -0.00018 0.00001 2.00085 A10 2.15858 0.00001 -0.00012 0.00007 -0.00005 2.15853 A11 2.12377 0.00003 -0.00007 0.00011 0.00004 2.12381 A12 1.92662 0.00000 0.00008 -0.00004 0.00004 1.92666 A13 2.21263 -0.00002 -0.00003 -0.00007 -0.00010 2.21253 A14 2.14393 0.00002 -0.00005 0.00011 0.00006 2.14399 A15 1.92539 0.00002 0.00015 -0.00011 0.00004 1.92544 A16 1.88912 -0.00000 0.00003 -0.00001 0.00002 1.88915 A17 1.90525 -0.00002 -0.00015 0.00005 -0.00010 1.90516 A18 1.96091 -0.00001 -0.00003 -0.00000 -0.00003 1.96088 A19 1.87626 0.00001 0.00008 -0.00000 0.00007 1.87634 A20 1.90634 0.00000 -0.00009 0.00008 -0.00002 1.90633 A21 1.97507 0.00001 0.00013 -0.00005 0.00008 1.97515 A22 2.00726 0.00001 -0.00003 -0.00003 -0.00006 2.00721 A23 2.00707 0.00000 -0.00012 0.00012 -0.00000 2.00707 A24 2.11555 -0.00001 -0.00003 -0.00007 -0.00010 2.11545 A25 2.11031 -0.00000 0.00011 0.00003 0.00014 2.11045 A26 2.02791 -0.00001 -0.00016 -0.00005 -0.00021 2.02770 A27 2.16564 -0.00000 -0.00010 -0.00002 -0.00012 2.16551 A28 1.94947 0.00001 -0.00002 0.00011 0.00009 1.94956 A29 2.07547 0.00000 0.00031 -0.00005 0.00026 2.07573 A30 2.09402 -0.00001 0.00004 -0.00006 -0.00001 2.09401 A31 2.09917 -0.00004 0.00006 -0.00014 -0.00008 2.09908 A32 2.08205 0.00002 -0.00000 0.00010 0.00009 2.08215 A33 2.10184 0.00001 -0.00005 0.00004 -0.00001 2.10183 A34 2.10885 -0.00001 -0.00022 0.00008 -0.00014 2.10871 A35 2.07597 -0.00002 0.00008 -0.00011 -0.00003 2.07594 A36 2.08216 0.00003 0.00012 0.00003 0.00015 2.08231 A37 2.03534 0.00001 0.00002 0.00012 0.00014 2.03548 A38 2.06348 -0.00000 0.00010 -0.00009 0.00001 2.06350 A39 2.16919 -0.00001 -0.00013 -0.00001 -0.00015 2.16904 A40 2.12875 -0.00002 -0.00015 -0.00007 -0.00022 2.12853 A41 2.06151 0.00000 -0.00003 -0.00003 -0.00006 2.06145 A42 2.11582 -0.00000 -0.00012 0.00006 -0.00007 2.11576 A43 2.10048 -0.00000 0.00019 -0.00003 0.00017 2.10065 A44 2.19272 0.00000 0.00007 -0.00002 0.00006 2.19277 A45 2.02782 0.00000 -0.00017 0.00010 -0.00007 2.02775 A46 2.13166 0.00001 0.00009 0.00004 0.00013 2.13179 A47 1.92871 -0.00001 -0.00022 0.00004 -0.00019 1.92853 A48 1.94536 -0.00001 0.00002 -0.00008 -0.00006 1.94530 A49 1.99218 0.00001 0.00005 0.00001 0.00006 1.99224 A50 2.19549 0.00001 0.00002 0.00002 0.00004 2.19553 A51 2.09540 -0.00003 -0.00006 -0.00003 -0.00010 2.09531 A52 1.93194 0.00000 0.00009 -0.00004 0.00005 1.93199 A53 2.10266 -0.00000 -0.00023 0.00012 -0.00011 2.10255 A54 2.24852 0.00000 0.00014 -0.00008 0.00006 2.24858 A55 1.99689 -0.00001 -0.00003 -0.00001 -0.00004 1.99685 A56 2.07791 -0.00001 0.00000 -0.00002 -0.00002 2.07790 A57 2.20834 0.00002 0.00002 0.00003 0.00005 2.20839 A58 2.11854 0.00001 0.00002 0.00002 0.00004 2.11858 A59 2.08775 -0.00001 0.00001 -0.00002 -0.00001 2.08774 A60 2.07689 -0.00001 -0.00003 -0.00000 -0.00003 2.07686 A61 2.10762 0.00001 0.00000 0.00001 0.00001 2.10764 A62 2.10222 -0.00001 0.00004 -0.00005 -0.00001 2.10220 A63 2.07328 0.00000 -0.00004 0.00004 -0.00000 2.07328 A64 2.08877 0.00001 -0.00003 0.00005 0.00002 2.08879 A65 2.09939 0.00000 -0.00004 0.00005 0.00001 2.09940 A66 2.09501 -0.00002 0.00007 -0.00010 -0.00003 2.09498 A67 2.09661 -0.00003 0.00006 -0.00010 -0.00004 2.09658 A68 2.09252 0.00002 -0.00001 0.00004 0.00003 2.09255 A69 2.09405 0.00001 -0.00005 0.00006 0.00001 2.09406 A70 2.08881 0.00002 -0.00008 0.00011 0.00002 2.08884 A71 2.09480 -0.00002 0.00010 -0.00011 -0.00002 2.09479 A72 2.09957 -0.00000 -0.00002 0.00001 -0.00001 2.09956 A73 2.10763 -0.00001 0.00007 -0.00006 0.00001 2.10763 A74 2.07940 -0.00001 0.00003 -0.00004 -0.00001 2.07939 A75 2.09616 0.00001 -0.00011 0.00010 -0.00000 2.09616 A76 3.14151 -0.00001 0.00014 -0.00013 0.00000 3.14151 A77 3.14159 -0.00000 0.00004 -0.00006 -0.00002 3.14156 D1 0.00742 -0.00001 -0.00010 -0.00012 -0.00022 0.00720 D2 3.13325 -0.00000 0.00008 -0.00007 0.00001 3.13326 D3 -0.00843 0.00001 0.00012 0.00007 0.00019 -0.00824 D4 3.12230 0.00000 0.00010 0.00001 0.00011 3.12241 D5 -0.85187 0.00001 0.00073 0.00003 0.00076 -0.85111 D6 1.68302 0.00000 0.00082 -0.00020 0.00062 1.68364 D7 2.90607 -0.00000 0.00053 -0.00012 0.00041 2.90648 D8 -0.00817 0.00001 0.00001 0.00024 0.00026 -0.00791 D9 3.13419 0.00000 -0.00004 0.00008 0.00004 3.13423 D10 0.00710 -0.00001 0.00010 -0.00026 -0.00017 0.00693 D11 -3.13120 -0.00000 -0.00026 0.00017 -0.00009 -3.13129 D12 -0.00094 0.00000 0.00017 -0.00005 0.00011 -0.00083 D13 3.12058 -0.00001 -0.00043 -0.00015 -0.00058 3.12000 D14 0.00576 -0.00001 -0.00011 -0.00012 -0.00023 0.00553 D15 -3.13658 0.00000 -0.00006 0.00004 -0.00001 -3.13660 D16 -0.00413 0.00001 -0.00017 0.00021 0.00004 -0.00409 D17 3.13433 -0.00000 0.00017 -0.00021 -0.00003 3.13430 D18 -3.12287 0.00001 0.00050 0.00032 0.00082 -3.12205 D19 0.01558 0.00001 0.00085 -0.00010 0.00075 0.01633 D20 -0.83938 -0.00001 -0.00053 -0.00017 -0.00070 -0.84008 D21 -2.99133 -0.00000 -0.00062 -0.00009 -0.00071 -2.99204 D22 1.21863 0.00000 -0.00044 -0.00021 -0.00065 1.21798 D23 2.27731 -0.00002 -0.00127 -0.00029 -0.00156 2.27576 D24 0.12537 -0.00001 -0.00135 -0.00021 -0.00156 0.12381 D25 -1.94786 -0.00001 -0.00117 -0.00033 -0.00150 -1.94936 D26 -0.00418 0.00001 0.00005 0.00012 0.00017 -0.00401 D27 -3.13101 0.00000 -0.00012 0.00008 -0.00004 -3.13105 D28 -0.00260 -0.00000 0.00004 -0.00006 -0.00002 -0.00262 D29 -3.13499 -0.00000 0.00010 -0.00010 0.00000 -3.13499 D30 1.17379 -0.00001 -0.00055 0.00000 -0.00054 1.17324 D31 -1.31910 -0.00001 -0.00065 0.00024 -0.00041 -1.31951 D32 -2.62470 0.00001 -0.00042 0.00020 -0.00022 -2.62491 D33 -2.99981 -0.00001 -0.00042 -0.00008 -0.00051 -3.00032 D34 0.79049 -0.00001 -0.00052 0.00015 -0.00037 0.79012 D35 -0.51511 0.00001 -0.00029 0.00011 -0.00018 -0.51529 D36 -0.90197 -0.00000 -0.00050 0.00001 -0.00050 -0.90247 D37 2.88833 -0.00001 -0.00060 0.00024 -0.00036 2.88797 D38 1.58273 0.00001 -0.00037 0.00020 -0.00017 1.58256 D39 -0.03321 -0.00001 -0.00066 0.00020 -0.00046 -0.03367 D40 -2.58351 -0.00001 -0.00013 0.00010 -0.00002 -2.58353 D41 2.44864 -0.00000 -0.00050 -0.00005 -0.00055 2.44809 D42 -0.10166 -0.00001 0.00003 -0.00014 -0.00011 -0.10177 D43 0.07828 0.00002 0.00030 0.00010 0.00041 0.07869 D44 2.67295 0.00001 0.00014 0.00008 0.00022 2.67317 D45 -2.39526 0.00000 0.00008 -0.00004 0.00005 -2.39522 D46 0.19940 -0.00001 -0.00008 -0.00006 -0.00014 0.19926 D47 -2.89264 -0.00000 0.00091 -0.00006 0.00085 -2.89179 D48 0.26611 -0.00000 0.00054 0.00009 0.00063 0.26674 D49 -0.27106 -0.00000 0.00042 -0.00001 0.00041 -0.27065 D50 2.88769 -0.00000 0.00005 0.00014 0.00018 2.88788 D51 2.28632 0.00000 0.00096 -0.00002 0.00094 2.28726 D52 -0.83811 -0.00000 0.00059 0.00012 0.00071 -0.83739 D53 0.05212 0.00000 -0.00133 0.00016 -0.00117 0.05095 D54 3.08392 0.00000 -0.00095 0.00016 -0.00079 3.08313 D55 -2.52101 0.00000 -0.00078 0.00012 -0.00066 -2.52167 D56 0.51079 0.00001 -0.00040 0.00012 -0.00028 0.51051 D57 1.21177 -0.00000 -0.00143 0.00013 -0.00130 1.21047 D58 -2.03962 -0.00000 -0.00105 0.00013 -0.00092 -2.04054 D59 -0.22585 -0.00001 -0.00059 0.00001 -0.00058 -0.22643 D60 -2.56679 -0.00000 -0.00044 0.00005 -0.00039 -2.56719 D61 2.28268 -0.00000 -0.00001 0.00005 0.00004 2.28272 D62 -0.05826 0.00001 0.00014 0.00008 0.00022 -0.05804 D63 3.13148 0.00000 -0.00004 0.00004 0.00000 3.13148 D64 -0.20459 0.00000 -0.00015 0.00004 -0.00011 -0.20470 D65 -0.02747 0.00000 0.00033 -0.00010 0.00023 -0.02724 D66 2.91964 0.00000 0.00022 -0.00011 0.00012 2.91976 D67 -2.83936 -0.00000 -0.00030 -0.00013 -0.00043 -2.83979 D68 0.48041 -0.00000 -0.00017 -0.00028 -0.00045 0.47997 D69 0.49302 -0.00001 -0.00016 -0.00014 -0.00030 0.49272 D70 -2.47038 -0.00000 -0.00003 -0.00029 -0.00032 -2.47071 D71 -0.25896 0.00002 0.00019 0.00026 0.00045 -0.25851 D72 2.69248 0.00002 0.00008 0.00042 0.00049 2.69298 D73 2.77560 -0.00001 0.00051 -0.00025 0.00027 2.77587 D74 -0.25273 -0.00001 0.00012 -0.00024 -0.00012 -0.25286 D75 -0.06324 -0.00001 -0.00039 -0.00020 -0.00059 -0.06382 D76 3.06175 -0.00001 -0.00020 -0.00015 -0.00035 3.06139 D77 1.26932 0.00000 0.00006 -0.00024 -0.00018 1.26915 D78 -1.88888 0.00001 0.00025 -0.00019 0.00006 -1.88882 D79 -2.67954 -0.00001 -0.00018 -0.00023 -0.00041 -2.67995 D80 0.44544 -0.00000 0.00001 -0.00018 -0.00017 0.44526 D81 0.00814 -0.00000 -0.00012 -0.00002 -0.00014 0.00800 D82 3.13972 -0.00000 -0.00018 0.00002 -0.00017 3.13955 D83 -3.12144 -0.00000 -0.00010 0.00005 -0.00005 -3.12149 D84 0.01014 0.00000 -0.00016 0.00009 -0.00007 0.01007 D85 -2.95277 -0.00000 0.00009 -0.00006 0.00003 -2.95274 D86 0.18920 -0.00000 0.00006 -0.00005 0.00001 0.18921 D87 0.19925 -0.00000 0.00016 -0.00010 0.00005 0.19931 D88 -2.94197 -0.00000 0.00013 -0.00009 0.00004 -2.94193 D89 -3.13238 0.00000 -0.00005 0.00004 -0.00001 -3.13239 D90 0.02164 0.00000 -0.00009 0.00009 -0.00000 0.02164 D91 0.00884 0.00000 -0.00003 0.00003 0.00000 0.00884 D92 -3.12032 0.00000 -0.00007 0.00008 0.00001 -3.12031 D93 3.13437 -0.00000 0.00005 -0.00004 0.00001 3.13438 D94 -0.00616 -0.00000 0.00010 -0.00010 0.00001 -0.00615 D95 -0.00686 -0.00000 0.00003 -0.00003 -0.00001 -0.00687 D96 3.13579 -0.00000 0.00008 -0.00009 -0.00001 3.13579 D97 -0.00480 0.00000 -0.00001 0.00001 0.00000 -0.00480 D98 -3.14012 0.00000 -0.00000 0.00001 0.00001 -3.14011 D99 3.12456 -0.00000 0.00003 -0.00005 -0.00001 3.12455 D100 -0.01075 -0.00000 0.00004 -0.00004 -0.00000 -0.01076 D101 -0.00131 -0.00000 0.00004 -0.00004 0.00000 -0.00131 D102 -3.13953 -0.00000 0.00007 -0.00005 0.00002 -3.13951 D103 3.13402 -0.00000 0.00004 -0.00004 -0.00001 3.13401 D104 -0.00420 -0.00000 0.00006 -0.00005 0.00001 -0.00419 D105 0.00326 0.00000 -0.00004 0.00003 -0.00001 0.00326 D106 -3.14004 0.00000 -0.00003 0.00002 -0.00000 -3.14004 D107 3.14148 0.00000 -0.00006 0.00004 -0.00002 3.14146 D108 -0.00183 0.00000 -0.00005 0.00003 -0.00002 -0.00184 D109 0.00088 0.00000 0.00001 0.00000 0.00001 0.00089 D110 3.14140 0.00000 -0.00005 0.00006 0.00001 3.14141 D111 -3.13900 0.00000 -0.00001 0.00001 0.00000 -3.13899 D112 0.00153 0.00000 -0.00006 0.00007 0.00000 0.00153 Item Value Threshold Converged? Maximum Force 0.000091 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.005381 0.000006 NO RMS Displacement 0.000838 0.000004 NO Predicted change in Energy=-1.735052D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.706500 5.251932 7.301206 2 9 0 -1.095536 8.020713 3.891682 3 9 0 3.921824 9.707335 4.017007 4 8 0 3.114315 5.637617 4.848379 5 1 0 3.289390 5.419728 3.911333 6 7 0 5.239284 7.463797 0.930746 7 7 0 4.370674 6.038487 2.443040 8 7 0 4.967162 7.082568 3.066764 9 7 0 2.059492 7.509014 8.470475 10 7 0 -0.516075 9.400797 15.386270 11 6 0 4.557877 6.316507 1.165253 12 6 0 5.474126 7.919124 2.150210 13 6 0 4.956324 7.166767 4.517237 14 6 0 3.555238 6.925761 5.048705 15 6 0 2.443476 8.032203 4.945435 16 6 0 1.083411 7.560889 4.605069 17 6 0 0.139219 8.437749 4.214325 18 6 0 0.380574 9.857249 4.373077 19 6 0 1.669556 10.259819 4.337748 20 6 0 2.683409 9.397463 4.457580 21 6 0 3.105543 7.548114 6.301138 22 6 0 2.324838 6.879978 7.362377 23 6 0 1.050562 5.473125 8.869740 24 6 0 1.336860 6.724314 9.341214 25 6 0 0.939940 7.282671 10.648507 26 6 0 0.405284 6.470569 11.656478 27 6 0 0.026910 7.010312 12.875161 28 6 0 0.185617 8.381845 13.104909 29 6 0 0.725256 9.202830 12.108843 30 6 0 1.098043 8.652021 10.892774 31 6 0 -0.202450 8.945460 14.366686 32 1 0 4.189838 5.668043 0.383666 33 1 0 5.992323 8.829441 2.411441 34 1 0 0.851747 6.507250 4.688739 35 1 0 -0.451188 10.490073 4.677301 36 1 0 3.747339 8.322571 6.708328 37 1 0 0.489526 4.682140 9.345271 38 1 0 0.290887 5.403764 11.499739 39 1 0 -0.384799 6.374438 13.650451 40 1 0 0.848775 10.264623 12.289086 41 1 0 1.516442 9.281464 10.116665 42 1 0 5.345366 8.139586 4.804276 43 1 0 5.602100 6.385845 4.926669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.209837 0.000000 3 F 5.961899 5.294742 0.000000 4 O 2.854305 4.931253 4.231530 0.000000 5 H 3.744988 5.098341 4.335287 0.977845 0.000000 6 N 7.612862 7.014787 4.036604 4.816458 4.106605 7 N 5.596273 5.992264 4.017373 2.743135 1.925597 8 N 5.649216 6.190066 2.980788 2.948741 2.508636 9 N 2.566363 5.584029 5.304175 4.211219 5.163676 10 N 9.355276 11.591633 12.208565 11.763861 12.728105 11 C 6.849349 6.503753 4.476022 4.013748 3.155032 12 C 6.916768 6.797316 3.015340 4.249011 3.757873 13 C 4.688117 6.143741 2.788352 2.416806 2.489565 14 C 3.360550 4.916027 2.989304 1.376176 1.905893 15 C 3.717889 3.692578 2.419412 2.488672 2.934274 16 C 3.603981 2.338412 3.606887 2.807623 3.151537 17 C 4.704746 1.342623 3.994857 4.134484 4.373081 18 C 5.616134 2.404893 3.562261 5.050202 5.325975 19 C 5.819139 3.585848 2.341116 4.869582 5.121736 20 C 5.121131 4.061540 1.350480 3.804582 4.060539 21 C 2.868782 4.865994 3.247430 2.400122 3.205463 22 C 1.742589 5.004593 4.662168 2.913233 3.869418 23 C 1.714492 5.989741 7.051361 4.522995 5.440680 24 C 2.542868 6.106930 6.627792 4.952356 5.915904 25 C 3.989479 7.095248 7.664687 6.409025 7.374279 26 C 4.706021 8.058998 9.011338 7.374475 8.331243 27 C 6.081275 9.109538 10.045455 8.708938 9.670778 28 C 6.767010 9.308884 9.914944 9.180325 10.145412 29 C 6.299667 8.499083 8.714951 8.434019 9.385404 30 C 4.982990 7.363805 7.507569 7.048880 7.999390 31 C 8.198003 10.553599 11.167181 10.608531 11.573164 32 H 7.361553 6.765826 5.439566 4.592530 3.649233 33 H 7.421365 7.285801 2.763243 4.940580 4.602355 34 H 3.021822 2.591868 4.485214 2.429190 2.780138 35 H 6.243286 2.670229 4.491314 6.023986 6.347207 36 H 3.734348 5.610530 3.031703 3.327027 4.057018 37 H 2.446200 6.587877 8.088489 5.293817 6.157187 38 H 4.433362 8.164136 9.364598 7.229595 8.159362 39 H 6.778382 9.922143 11.066094 9.500694 10.452825 40 H 7.123322 8.906844 8.842030 9.050193 9.980800 41 H 4.919356 6.867484 6.570620 6.601944 7.520804 42 H 5.273951 6.506318 2.259226 3.352519 3.524488 43 H 4.701052 6.971536 3.831854 2.599047 2.704240 6 7 8 9 10 6 N 0.000000 7 N 2.252338 0.000000 8 N 2.186770 1.354598 0.000000 9 N 8.182948 6.620725 6.151138 0.000000 10 N 15.679232 14.237720 13.682482 7.618439 0.000000 11 C 1.354837 1.321014 2.090480 7.812187 15.410878 12 C 1.322711 2.200035 1.340489 7.195392 14.603806 13 C 3.609877 2.432755 1.452955 4.912928 12.372305 14 C 4.481415 2.870834 2.438485 3.779676 11.382734 15 C 4.925176 3.735101 3.286366 3.584283 10.938146 16 C 5.548095 4.218788 4.204604 3.987078 11.053412 17 C 6.143381 5.176787 5.144166 4.760758 11.232508 18 C 6.417579 5.850546 5.517436 5.012150 11.059057 19 C 5.671716 5.357762 4.752319 4.979801 11.295342 20 C 4.765514 4.264734 3.536755 4.478710 11.387405 21 C 5.779366 4.331796 3.760789 2.408688 9.954305 22 C 7.085247 5.393833 5.047297 1.301529 8.877397 23 C 9.194335 7.255705 7.183634 2.306990 7.768277 24 C 9.301168 7.566981 7.257834 1.377004 6.865831 25 C 10.627890 8.980402 8.587281 2.459360 5.390068 26 C 11.806583 10.039844 9.745176 3.737029 4.831820 27 C 13.040075 11.342041 10.982530 4.876613 3.509262 28 C 13.213350 11.691086 11.194447 5.074566 2.595235 29 C 12.179923 10.804161 10.210214 4.229292 3.510217 30 C 10.853744 9.430731 8.870158 2.845765 4.832965 31 C 14.571626 13.097225 12.565169 6.476500 1.159847 32 H 2.150666 2.100226 3.131154 8.562945 16.160359 33 H 2.150467 3.228029 2.128842 7.343200 14.526937 34 H 5.855594 4.200685 4.460766 4.094352 11.166053 35 H 7.454965 6.932453 6.600261 5.438603 10.764420 36 H 6.028586 4.878347 4.035661 2.572132 9.728615 37 H 10.054952 8.033915 8.076567 3.349818 7.731147 38 H 11.850485 9.953459 9.787799 4.091025 5.633168 39 H 13.950194 12.179222 11.881050 5.839004 3.491296 40 H 12.495323 11.278681 10.589514 4.862202 3.493073 41 H 10.076933 8.806138 8.151301 2.479197 5.649257 42 H 3.933469 3.307580 2.068641 4.963427 12.162473 43 H 4.154638 2.793829 2.085141 5.135187 12.487004 11 12 13 14 15 11 C 0.000000 12 C 2.092375 0.000000 13 C 3.481019 2.537120 0.000000 14 C 4.056806 3.615270 1.517757 0.000000 15 C 4.658763 4.124428 2.691977 1.571907 0.000000 16 C 5.045070 5.043118 3.893906 2.590392 1.479109 17 C 5.772438 5.743759 4.991157 3.827726 2.451242 18 C 6.346404 5.885723 5.310081 4.373624 2.813174 19 C 5.827249 4.973825 4.516861 3.895793 2.435264 20 C 4.883168 3.911207 3.185233 2.686787 1.469525 21 C 5.477540 4.793541 2.598677 1.469060 1.584490 22 C 6.611226 6.177745 3.886103 2.620889 2.680170 23 C 8.507154 8.408503 6.088324 4.794149 4.887665 24 C 8.797022 8.381831 6.047069 4.836054 4.717844 25 C 10.195835 9.653237 7.330570 6.190715 5.945373 26 C 11.284217 10.870171 8.495024 7.334308 7.185474 27 C 12.575093 12.063278 9.704561 8.585433 8.352522 28 C 12.881679 12.173244 9.898696 8.853076 8.473323 29 C 11.949142 11.107387 8.926364 7.939734 7.459026 30 C 10.585355 9.804064 7.598670 6.570458 6.129047 31 C 14.277602 13.509965 11.260033 10.248130 9.828272 32 H 1.080202 3.136469 4.463192 4.873106 5.426671 33 H 3.150469 1.079558 2.876136 4.064301 4.432948 34 H 5.117298 5.459296 4.160761 2.759274 2.219229 35 H 7.405665 6.935800 6.349108 5.375287 3.806849 36 H 5.950373 4.890910 2.756521 2.177689 2.211824 37 H 9.280912 9.332375 7.031044 5.735234 5.865101 38 H 11.217928 10.982109 8.580783 7.388390 7.382496 39 H 13.428088 12.998792 10.609947 9.477229 9.301861 40 H 12.372741 11.388242 9.320425 8.419980 7.839387 41 H 9.908030 8.999091 6.903501 5.948970 5.400155 42 H 4.145630 2.666318 1.086334 2.176620 2.907305 43 H 3.904287 3.174279 1.092932 2.120388 3.561987 16 17 18 19 20 16 C 0.000000 17 C 1.346500 0.000000 18 C 2.412690 1.448598 0.000000 19 C 2.774752 2.382667 1.350845 0.000000 20 C 2.440236 2.730041 2.349806 1.336382 0.000000 21 C 2.639286 3.734343 4.058938 3.642843 2.645183 22 C 3.099601 4.136885 4.645452 4.582696 3.860590 23 C 4.748396 5.593964 6.315806 6.620767 6.126482 24 C 4.816136 5.536713 5.950811 6.135565 5.727897 25 C 6.051540 6.585899 6.806054 7.015799 6.770496 26 C 7.167358 7.702352 8.032318 8.337902 8.098191 27 C 8.355463 8.778398 8.973047 9.281433 9.143913 28 C 8.586460 8.890881 8.857749 9.088013 9.057966 29 C 7.689660 7.953125 7.771045 7.899294 7.900257 30 C 6.381694 6.750329 6.668867 6.773478 6.669392 31 C 9.942819 10.170789 10.052039 10.286473 10.330676 32 H 5.572521 6.225169 6.926423 6.562849 5.724917 33 H 5.524368 6.136989 6.032920 4.943982 3.931698 34 H 1.082046 2.111775 3.397667 3.856655 3.429541 35 H 3.307618 2.185169 1.088507 2.160062 3.326826 36 H 3.478559 4.387693 4.375356 3.699968 2.711680 37 H 5.577581 6.368196 7.177488 7.588034 7.137011 38 H 7.267583 7.893373 8.404219 8.762198 8.441907 39 H 9.240251 9.673279 9.939086 10.297718 10.151918 40 H 8.149194 8.309194 7.940300 7.993590 8.090138 41 H 5.790128 6.119331 5.883071 5.863148 5.779318 42 H 4.305675 5.247944 5.271191 4.269031 2.964535 43 H 4.680032 5.878844 6.294556 5.551523 4.220029 21 22 23 24 25 21 C 0.000000 22 C 1.477206 0.000000 23 C 3.889248 2.423872 0.000000 24 C 3.612333 2.217234 1.367380 0.000000 25 C 4.864146 3.588698 2.539824 1.475914 0.000000 26 C 6.093617 4.721399 3.029387 2.508519 1.400490 27 C 7.279079 5.973964 4.410692 3.779755 2.421939 28 C 7.450663 6.309401 5.210129 4.270617 2.794834 29 C 6.491016 5.521163 4.950587 3.765218 2.421917 30 C 5.131451 4.136286 3.768329 2.486047 1.399923 31 C 8.828842 7.727467 6.621447 5.705991 4.230222 32 H 6.302923 7.324576 9.050221 9.460066 10.887416 33 H 5.010493 6.462401 8.797471 8.609684 9.786130 34 H 2.960208 3.075267 4.311579 4.682732 6.010648 35 H 4.893088 5.286657 6.708321 6.255409 6.919390 36 H 1.085122 2.128936 4.479247 3.911129 4.948525 37 H 4.931947 3.482920 1.080069 2.210987 2.943477 38 H 6.288560 4.840860 2.738396 2.738091 2.162442 39 H 8.220243 6.865680 5.072260 4.653605 3.404627 40 H 6.951831 6.156870 5.889916 4.632707 3.404681 41 H 4.481963 3.742558 4.034267 2.678169 2.147181 42 H 2.758123 4.153804 6.487169 6.217309 7.368658 43 H 3.077796 4.113063 6.090761 6.147767 7.435016 26 27 28 29 30 26 C 0.000000 27 C 1.385524 0.000000 28 C 2.408149 1.399670 0.000000 29 C 2.787878 2.425297 1.399062 0.000000 30 C 2.412860 2.787901 2.408123 1.386067 0.000000 31 C 3.720168 2.453987 1.435388 2.454533 3.720948 32 H 11.918187 13.235146 13.609869 12.727050 11.353619 33 H 11.056672 12.181331 12.176553 11.041785 9.793798 34 H 6.982125 8.243236 8.648107 7.895574 6.568924 35 H 8.099312 8.918644 8.710609 7.633402 6.664132 36 H 6.251675 7.320755 7.321586 6.250872 4.963557 37 H 2.923569 4.253766 5.283470 5.303728 4.304070 38 H 1.084309 2.131306 3.384763 3.872025 3.401629 39 H 2.146951 1.083934 2.157006 3.407136 3.871819 40 H 3.871915 3.407270 2.156432 1.084044 2.147628 41 H 3.392171 3.871193 3.392641 2.144978 1.083329 42 H 8.610616 9.731414 9.776616 8.708192 7.441247 43 H 8.503200 9.728887 10.010291 9.127028 7.811306 31 32 33 34 35 31 C 0.000000 32 H 15.018605 0.000000 33 H 13.465384 4.165964 0.000000 34 H 10.035879 5.511875 6.083106 0.000000 35 H 9.814880 7.951503 7.029272 4.190543 0.000000 36 H 8.639402 6.873403 4.874435 3.969709 5.143031 37 H 6.623393 9.745495 9.775423 5.014531 7.510458 38 H 4.583271 11.782985 11.262274 6.922570 8.542065 39 H 2.675145 14.051116 13.153329 9.047594 9.872197 40 H 2.676132 13.192054 11.228701 8.478393 7.725283 41 H 4.596756 10.720780 8.922350 6.131922 5.909229 42 H 11.084556 5.194763 2.572958 4.782310 6.256273 43 H 11.373581 4.811299 3.528428 4.757857 7.317730 36 37 38 39 40 36 H 0.000000 37 H 5.551536 0.000000 38 H 6.589698 2.280775 0.000000 39 H 8.310406 4.707748 2.454449 0.000000 40 H 6.581649 6.321331 4.956033 4.302157 0.000000 41 H 4.184870 4.775289 4.295513 4.955114 2.476246 42 H 2.492507 7.493581 8.823928 10.686690 8.986518 43 H 3.219527 6.968865 8.507569 10.580522 9.583538 41 42 43 41 H 0.000000 42 H 6.647257 0.000000 43 H 7.212022 1.776654 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3252235 0.0642853 0.0619051 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1924106052 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1582839935 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000902 0.000738 -0.000490 Rot= 1.000000 -0.000017 0.000006 0.000038 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1782. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1873 1312. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1782. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 1758 1305. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191421 A.U. after 8 cycles NFock= 8 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 0.000020903 0.000032606 -0.000008994 2 9 0.000010272 0.000013371 0.000001679 3 9 0.000012817 0.000016492 -0.000015947 4 8 -0.000011459 0.000074243 0.000083237 5 1 0.000022910 -0.000016823 -0.000068954 6 7 -0.000015432 -0.000050851 0.000095353 7 7 0.000001343 -0.000008913 -0.000019924 8 7 0.000030337 -0.000006166 0.000072299 9 7 0.000005554 -0.000023148 -0.000009945 10 7 0.000006089 -0.000018898 -0.000026754 11 6 -0.000001246 0.000030297 -0.000068840 12 6 -0.000008648 0.000041804 -0.000056514 13 6 -0.000009906 0.000005667 -0.000001597 14 6 0.000001654 -0.000076968 -0.000004015 15 6 -0.000017365 0.000044272 -0.000025423 16 6 -0.000000110 -0.000049039 -0.000002834 17 6 -0.000007213 0.000021060 0.000015597 18 6 0.000021379 -0.000035718 -0.000016050 19 6 -0.000023460 0.000018717 0.000032196 20 6 -0.000008325 -0.000024364 0.000002200 21 6 -0.000010165 0.000012300 -0.000007720 22 6 0.000001329 -0.000013760 0.000007183 23 6 -0.000011269 -0.000002465 0.000011785 24 6 0.000001488 0.000009452 -0.000003836 25 6 0.000001499 -0.000019559 0.000004220 26 6 -0.000005663 0.000025751 0.000018988 27 6 0.000017522 -0.000009856 -0.000047401 28 6 -0.000005248 0.000016054 0.000022508 29 6 -0.000001696 -0.000048698 -0.000020790 30 6 -0.000002025 0.000025613 0.000009138 31 6 -0.000010396 0.000022997 0.000027900 32 1 0.000001100 -0.000005506 -0.000007179 33 1 0.000005527 0.000010526 -0.000008999 34 1 -0.000001176 -0.000001438 -0.000000335 35 1 -0.000013489 0.000005899 -0.000011372 36 1 -0.000001738 0.000008233 0.000011808 37 1 -0.000004378 -0.000005441 0.000009986 38 1 0.000002881 -0.000014729 -0.000006851 39 1 -0.000004348 -0.000002729 0.000012629 40 1 -0.000002999 0.000011677 0.000006787 41 1 0.000002385 -0.000003353 -0.000005497 42 1 0.000002581 0.000002938 -0.000001520 43 1 0.000008185 -0.000011546 0.000001800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095353 RMS 0.000025087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073950 RMS 0.000012833 Search for a local minimum. Step number 14 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping 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= -1.74D-07 DEPred=-1.74D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 4.98D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00155 0.00434 0.01062 0.01089 0.01134 Eigenvalues --- 0.01334 0.01454 0.01535 0.01645 0.01788 Eigenvalues --- 0.01818 0.01841 0.01873 0.02012 0.02075 Eigenvalues --- 0.02099 0.02123 0.02157 0.02158 0.02176 Eigenvalues --- 0.02187 0.02190 0.02213 0.02215 0.02217 Eigenvalues --- 0.02342 0.02374 0.02417 0.02472 0.02489 Eigenvalues --- 0.02523 0.02628 0.02785 0.02903 0.03525 Eigenvalues --- 0.04145 0.04576 0.05133 0.05707 0.06619 Eigenvalues --- 0.07295 0.08708 0.09182 0.10911 0.12127 Eigenvalues --- 0.12927 0.15790 0.15862 0.15984 0.15995 Eigenvalues --- 0.16000 0.16001 0.16006 0.16033 0.16088 Eigenvalues --- 0.16787 0.17654 0.17923 0.20410 0.20883 Eigenvalues --- 0.22023 0.22715 0.22981 0.23034 0.23422 Eigenvalues --- 0.23950 0.24141 0.24282 0.24609 0.24768 Eigenvalues --- 0.24951 0.25002 0.25244 0.25781 0.26250 Eigenvalues --- 0.28244 0.30054 0.30387 0.31182 0.32426 Eigenvalues --- 0.33029 0.33554 0.33980 0.34513 0.35000 Eigenvalues --- 0.35019 0.35096 0.35183 0.35309 0.35351 Eigenvalues --- 0.35397 0.35430 0.35577 0.35695 0.35744 Eigenvalues --- 0.35941 0.35967 0.36763 0.37625 0.40353 Eigenvalues --- 0.41946 0.42548 0.44186 0.45845 0.46408 Eigenvalues --- 0.46714 0.47808 0.48038 0.48457 0.49454 Eigenvalues --- 0.50314 0.51117 0.52033 0.52697 0.54273 Eigenvalues --- 0.55312 0.56317 0.57375 0.59031 0.60966 Eigenvalues --- 0.63403 0.66587 1.28671 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.96044333D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05766 0.27460 -0.23881 -0.24888 0.05898 RFO-DIIS coefs: 0.12800 -0.03140 -0.02042 0.00538 0.01489 Iteration 1 RMS(Cart)= 0.00058230 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29302 -0.00003 -0.00007 -0.00001 -0.00008 3.29293 R2 3.23992 0.00002 -0.00001 0.00005 0.00004 3.23996 R3 2.53719 -0.00002 0.00015 -0.00011 0.00004 2.53724 R4 2.55204 0.00002 -0.00014 0.00011 -0.00003 2.55201 R5 1.84786 0.00007 0.00001 0.00009 0.00010 1.84796 R6 2.60060 -0.00006 -0.00007 -0.00004 -0.00011 2.60048 R7 2.56027 -0.00005 -0.00001 -0.00007 -0.00008 2.56019 R8 2.49956 -0.00003 0.00006 -0.00007 -0.00002 2.49955 R9 2.55982 0.00005 -0.00009 0.00011 0.00002 2.55984 R10 2.49636 0.00002 0.00002 0.00002 0.00004 2.49640 R11 2.53316 0.00003 -0.00006 0.00008 0.00002 2.53318 R12 2.74569 -0.00000 0.00002 -0.00002 0.00000 2.74569 R13 2.45953 -0.00002 0.00002 -0.00002 -0.00000 2.45953 R14 2.60216 -0.00001 -0.00005 0.00000 -0.00005 2.60211 R15 2.19179 -0.00003 -0.00001 -0.00001 -0.00002 2.19177 R16 2.04129 0.00001 0.00000 0.00001 0.00002 2.04130 R17 2.04007 0.00001 0.00000 0.00001 0.00001 2.04008 R18 2.86814 0.00000 -0.00010 0.00007 -0.00003 2.86812 R19 2.05287 0.00000 0.00001 0.00000 0.00001 2.05288 R20 2.06534 0.00001 0.00004 0.00000 0.00004 2.06538 R21 2.97047 0.00002 0.00027 -0.00002 0.00025 2.97073 R22 2.77612 0.00001 0.00001 -0.00001 -0.00000 2.77612 R23 2.79511 0.00001 0.00002 -0.00000 0.00002 2.79513 R24 2.77700 0.00000 0.00002 -0.00004 -0.00003 2.77697 R25 2.99425 0.00001 -0.00015 0.00011 -0.00004 2.99421 R26 2.54452 0.00001 -0.00004 0.00004 0.00000 2.54452 R27 2.04477 0.00000 0.00000 -0.00001 -0.00000 2.04477 R28 2.73745 -0.00002 -0.00005 -0.00002 -0.00007 2.73738 R29 2.55273 -0.00002 0.00002 -0.00001 0.00001 2.55274 R30 2.05698 0.00001 -0.00001 0.00002 0.00002 2.05700 R31 2.52540 0.00001 0.00008 -0.00003 0.00006 2.52545 R32 2.79151 -0.00000 -0.00002 0.00001 -0.00001 2.79151 R33 2.05058 0.00001 0.00003 0.00000 0.00003 2.05061 R34 2.58397 -0.00000 0.00000 0.00001 0.00001 2.58398 R35 2.04103 0.00001 0.00002 0.00000 0.00002 2.04105 R36 2.78907 -0.00001 0.00001 -0.00000 0.00000 2.78907 R37 2.64654 -0.00001 -0.00002 0.00000 -0.00002 2.64653 R38 2.64547 0.00001 -0.00007 0.00005 -0.00002 2.64545 R39 2.61826 -0.00002 0.00003 -0.00004 -0.00001 2.61825 R40 2.04905 0.00001 0.00002 0.00001 0.00003 2.04908 R41 2.64499 0.00001 -0.00004 0.00003 -0.00001 2.64498 R42 2.04834 0.00001 0.00001 0.00001 0.00002 2.04836 R43 2.64384 -0.00001 -0.00003 0.00001 -0.00002 2.64382 R44 2.71249 0.00000 0.00006 -0.00003 0.00003 2.71252 R45 2.61929 -0.00001 0.00005 -0.00004 0.00001 2.61930 R46 2.04855 0.00001 -0.00000 0.00002 0.00002 2.04857 R47 2.04719 0.00000 0.00002 -0.00001 0.00001 2.04721 A1 1.55390 0.00001 -0.00002 0.00000 -0.00001 1.55389 A2 1.86576 -0.00000 0.00009 -0.00005 0.00004 1.86579 A3 1.79386 0.00006 -0.00015 0.00021 0.00006 1.79392 A4 1.79340 0.00002 -0.00013 0.00017 0.00004 1.79343 A5 1.90998 -0.00003 0.00009 -0.00014 -0.00005 1.90993 A6 2.09560 0.00002 -0.00001 0.00004 0.00003 2.09563 A7 2.27737 0.00000 -0.00009 0.00009 0.00001 2.27738 A8 1.94974 0.00001 -0.00000 0.00001 0.00001 1.94975 A9 2.00085 -0.00003 0.00016 -0.00020 -0.00004 2.00080 A10 2.15853 0.00002 -0.00012 0.00012 0.00000 2.15853 A11 2.12381 0.00002 -0.00004 0.00008 0.00004 2.12385 A12 1.92666 -0.00002 0.00003 -0.00004 -0.00001 1.92665 A13 2.21253 -0.00000 -0.00010 0.00002 -0.00008 2.21245 A14 2.14399 0.00002 0.00007 0.00002 0.00009 2.14407 A15 1.92544 0.00001 0.00006 -0.00003 0.00004 1.92548 A16 1.88915 -0.00001 -0.00004 0.00002 -0.00002 1.88913 A17 1.90516 -0.00000 -0.00007 0.00002 -0.00005 1.90510 A18 1.96088 -0.00000 -0.00001 -0.00001 -0.00003 1.96086 A19 1.87634 0.00000 0.00009 -0.00003 0.00006 1.87639 A20 1.90633 0.00000 -0.00003 0.00003 -0.00000 1.90633 A21 1.97515 0.00000 0.00009 -0.00004 0.00005 1.97521 A22 2.00721 -0.00001 0.00001 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2.12844 A41 2.06145 0.00002 0.00004 -0.00000 0.00004 2.06148 A42 2.11576 -0.00002 -0.00003 -0.00002 -0.00005 2.11571 A43 2.10065 -0.00000 0.00000 0.00003 0.00003 2.10068 A44 2.19277 -0.00001 0.00004 -0.00003 0.00001 2.19278 A45 2.02775 0.00002 -0.00007 0.00007 0.00000 2.02776 A46 2.13179 -0.00000 0.00010 0.00000 0.00011 2.13190 A47 1.92853 0.00001 -0.00011 0.00005 -0.00006 1.92847 A48 1.94530 -0.00001 -0.00004 -0.00004 -0.00008 1.94521 A49 1.99224 -0.00000 0.00002 0.00000 0.00002 1.99227 A50 2.19553 0.00001 0.00004 -0.00000 0.00004 2.19557 A51 2.09531 -0.00000 -0.00006 0.00000 -0.00006 2.09525 A52 1.93199 -0.00002 0.00002 -0.00002 -0.00000 1.93199 A53 2.10255 0.00001 -0.00011 0.00009 -0.00002 2.10253 A54 2.24858 0.00000 0.00009 -0.00007 0.00002 2.24860 A55 1.99685 0.00000 -0.00002 0.00000 -0.00002 1.99684 A56 2.07790 -0.00000 -0.00001 0.00000 -0.00001 2.07788 A57 2.20839 0.00000 0.00003 -0.00000 0.00003 2.20842 A58 2.11858 0.00000 0.00002 0.00000 0.00003 2.11860 A59 2.08774 -0.00000 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0.00001 0.00060 -0.00007 0.00053 0.01687 D20 -0.84008 -0.00000 -0.00011 -0.00022 -0.00033 -0.84041 D21 -2.99204 0.00000 -0.00011 -0.00020 -0.00031 -2.99235 D22 1.21798 0.00000 -0.00001 -0.00026 -0.00027 1.21771 D23 2.27576 -0.00001 -0.00078 -0.00018 -0.00095 2.27480 D24 0.12381 -0.00001 -0.00077 -0.00016 -0.00093 0.12287 D25 -1.94936 -0.00001 -0.00067 -0.00022 -0.00089 -1.95025 D26 -0.00401 -0.00000 0.00002 -0.00005 -0.00003 -0.00404 D27 -3.13105 -0.00000 -0.00006 -0.00003 -0.00009 -3.13114 D28 -0.00262 -0.00000 0.00003 -0.00005 -0.00002 -0.00264 D29 -3.13499 -0.00000 0.00005 -0.00005 0.00000 -3.13499 D30 1.17324 0.00001 -0.00025 0.00007 -0.00019 1.17306 D31 -1.31951 0.00001 -0.00038 0.00020 -0.00018 -1.31969 D32 -2.62491 0.00001 -0.00023 0.00014 -0.00010 -2.62501 D33 -3.00032 0.00000 -0.00027 0.00007 -0.00020 -3.00052 D34 0.79012 -0.00000 -0.00040 0.00020 -0.00019 0.78992 D35 -0.51529 0.00000 -0.00025 0.00014 -0.00011 -0.51540 D36 -0.90247 0.00000 -0.00026 0.00008 -0.00018 -0.90265 D37 2.88797 0.00000 -0.00038 0.00021 -0.00017 2.88780 D38 1.58256 0.00000 -0.00023 0.00015 -0.00009 1.58247 D39 -0.03367 0.00000 -0.00043 0.00021 -0.00022 -0.03389 D40 -2.58353 -0.00001 -0.00025 0.00004 -0.00021 -2.58374 D41 2.44809 0.00001 -0.00028 0.00008 -0.00019 2.44789 D42 -0.10177 -0.00000 -0.00010 -0.00009 -0.00019 -0.10196 D43 0.07869 0.00001 0.00019 0.00006 0.00025 0.07894 D44 2.67317 0.00000 0.00003 0.00005 0.00008 2.67325 D45 -2.39522 0.00001 0.00010 0.00003 0.00014 -2.39508 D46 0.19926 0.00000 -0.00006 0.00002 -0.00004 0.19923 D47 -2.89179 -0.00001 0.00018 -0.00010 0.00008 -2.89171 D48 0.26674 -0.00001 0.00001 -0.00001 -0.00000 0.26674 D49 -0.27065 0.00000 0.00004 0.00004 0.00009 -0.27056 D50 2.88788 0.00000 -0.00013 0.00014 0.00000 2.88788 D51 2.28726 0.00000 0.00020 -0.00006 0.00014 2.28740 D52 -0.83739 0.00000 0.00002 0.00004 0.00006 -0.83734 D53 0.05095 0.00000 -0.00030 0.00014 -0.00016 0.05078 D54 3.08313 0.00000 -0.00016 0.00017 0.00002 3.08314 D55 -2.52167 0.00000 -0.00010 -0.00001 -0.00011 -2.52178 D56 0.51051 0.00000 0.00005 0.00003 0.00007 0.51058 D57 1.21047 0.00000 -0.00034 0.00011 -0.00024 1.21023 D58 -2.04054 0.00000 -0.00020 0.00014 -0.00006 -2.04059 D59 -0.22643 -0.00001 -0.00032 0.00007 -0.00026 -0.22668 D60 -2.56719 -0.00001 -0.00024 0.00007 -0.00017 -2.56736 D61 2.28272 -0.00001 -0.00013 -0.00001 -0.00014 2.28258 D62 -0.05804 -0.00000 -0.00005 -0.00001 -0.00006 -0.05810 D63 3.13148 -0.00000 0.00001 -0.00003 -0.00002 3.13147 D64 -0.20470 0.00000 0.00005 -0.00003 0.00002 -0.20468 D65 -0.02724 -0.00000 0.00019 -0.00012 0.00007 -0.02717 D66 2.91976 -0.00000 0.00023 -0.00013 0.00010 2.91987 D67 -2.83979 0.00000 -0.00024 0.00000 -0.00024 -2.84003 D68 0.47997 -0.00000 -0.00008 -0.00021 -0.00030 0.47967 D69 0.49272 -0.00000 -0.00027 -0.00001 -0.00027 0.49245 D70 -2.47071 -0.00001 -0.00011 -0.00022 -0.00033 -2.47104 D71 -0.25851 0.00001 0.00039 0.00006 0.00046 -0.25805 D72 2.69298 0.00002 0.00025 0.00028 0.00053 2.69351 D73 2.77587 -0.00001 -0.00012 -0.00003 -0.00015 2.77572 D74 -0.25286 -0.00001 -0.00027 -0.00007 -0.00034 -0.25320 D75 -0.06382 -0.00001 -0.00043 -0.00017 -0.00060 -0.06442 D76 3.06139 -0.00001 -0.00035 -0.00019 -0.00054 3.06086 D77 1.26915 -0.00001 -0.00016 -0.00022 -0.00038 1.26877 D78 -1.88882 -0.00001 -0.00008 -0.00024 -0.00032 -1.88914 D79 -2.67995 -0.00000 -0.00027 -0.00018 -0.00046 -2.68041 D80 0.44526 -0.00000 -0.00018 -0.00021 -0.00039 0.44487 D81 0.00800 0.00000 -0.00007 0.00013 0.00006 0.00805 D82 3.13955 0.00000 -0.00009 0.00012 0.00004 3.13959 D83 -3.12149 -0.00000 -0.00009 0.00007 -0.00002 -3.12152 D84 0.01007 0.00000 -0.00011 0.00007 -0.00004 0.01002 D85 -2.95274 -0.00000 -0.00002 -0.00007 -0.00009 -2.95283 D86 0.18921 -0.00000 -0.00001 -0.00007 -0.00008 0.18913 D87 0.19931 -0.00000 -0.00000 -0.00007 -0.00007 0.19924 D88 -2.94193 -0.00000 0.00001 -0.00007 -0.00006 -2.94199 D89 -3.13239 0.00000 0.00000 0.00001 0.00001 -3.13238 D90 0.02164 0.00000 -0.00001 0.00004 0.00003 0.02167 D91 0.00884 0.00000 -0.00001 0.00001 0.00000 0.00884 D92 -3.12031 0.00000 -0.00002 0.00004 0.00001 -3.12030 D93 3.13438 -0.00000 -0.00001 -0.00001 -0.00002 3.13436 D94 -0.00615 -0.00000 0.00000 -0.00004 -0.00003 -0.00619 D95 -0.00687 -0.00000 0.00001 -0.00001 -0.00001 -0.00687 D96 3.13579 -0.00000 0.00002 -0.00004 -0.00002 3.13577 D97 -0.00480 0.00000 0.00001 0.00000 0.00001 -0.00480 D98 -3.14011 0.00000 -0.00000 0.00001 0.00001 -3.14011 D99 3.12455 -0.00000 0.00002 -0.00002 -0.00000 3.12455 D100 -0.01076 -0.00000 0.00001 -0.00002 -0.00001 -0.01076 D101 -0.00131 -0.00000 0.00000 -0.00001 -0.00001 -0.00132 D102 -3.13951 -0.00000 0.00001 -0.00003 -0.00001 -3.13952 D103 3.13401 -0.00000 0.00001 -0.00002 -0.00001 3.13400 D104 -0.00419 -0.00000 0.00002 -0.00003 -0.00001 -0.00420 D105 0.00326 0.00000 -0.00001 0.00001 0.00000 0.00326 D106 -3.14004 0.00000 -0.00001 0.00001 0.00000 -3.14004 D107 3.14146 0.00000 -0.00002 0.00002 0.00001 3.14146 D108 -0.00184 0.00000 -0.00002 0.00002 0.00001 -0.00184 D109 0.00089 -0.00000 0.00000 0.00000 0.00000 0.00089 D110 3.14141 0.00000 -0.00001 0.00003 0.00002 3.14143 D111 -3.13899 0.00000 0.00000 0.00000 0.00001 -3.13899 D112 0.00153 0.00000 -0.00001 0.00003 0.00002 0.00155 Item Value Threshold Converged? Maximum Force 0.000074 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.002538 0.000006 NO RMS Displacement 0.000582 0.000004 NO Predicted change in Energy=-8.538038D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.705729 5.252134 7.300933 2 9 0 -1.095367 8.020444 3.890362 3 9 0 3.921676 9.707804 4.017732 4 8 0 3.114281 5.637700 4.848417 5 1 0 3.289795 5.419639 3.911437 6 7 0 5.239102 7.463874 0.931035 7 7 0 4.371566 6.038019 2.443357 8 7 0 4.967451 7.082462 3.067080 9 7 0 2.059352 7.508939 8.470501 10 7 0 -0.515073 9.400653 15.386753 11 6 0 4.558456 6.316181 1.165534 12 6 0 5.473668 7.919421 2.150460 13 6 0 4.956283 7.166882 4.517537 14 6 0 3.555143 6.925795 5.048784 15 6 0 2.443252 8.032280 4.945329 16 6 0 1.083366 7.560766 4.604487 17 6 0 0.139253 8.437594 4.213474 18 6 0 0.380318 9.857096 4.372315 19 6 0 1.669241 10.259933 4.337765 20 6 0 2.683157 9.397625 4.457745 21 6 0 3.105137 7.548174 6.301090 22 6 0 2.324434 6.879987 7.362294 23 6 0 1.049906 5.473296 8.869543 24 6 0 1.336595 6.724337 9.341185 25 6 0 0.939951 7.282649 10.648581 26 6 0 0.405061 6.470629 11.656481 27 6 0 0.026942 7.010349 12.875249 28 6 0 0.186123 8.381789 13.105193 29 6 0 0.726004 9.202665 12.109186 30 6 0 1.098551 8.651900 10.893015 31 6 0 -0.201696 8.945397 14.367067 32 1 0 4.190849 5.667464 0.383941 33 1 0 5.991278 8.830119 2.411548 34 1 0 0.851786 6.507093 4.687938 35 1 0 -0.451739 10.489826 4.675958 36 1 0 3.746793 8.322709 6.708385 37 1 0 0.488711 4.682366 9.344997 38 1 0 0.290295 5.403869 11.499598 39 1 0 -0.384954 6.374536 13.650505 40 1 0 0.849900 10.264402 12.289575 41 1 0 1.517156 9.281279 10.116956 42 1 0 5.345127 8.139811 4.804495 43 1 0 5.602141 6.386109 4.927184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.209767 0.000000 3 F 5.961780 5.294726 0.000000 4 O 2.854385 4.931174 4.231745 0.000000 5 H 3.745131 5.098459 4.335773 0.977899 0.000000 6 N 7.612629 7.013764 4.037144 4.816187 4.106275 7 N 5.596458 5.992594 4.018504 2.743234 1.925586 8 N 5.649287 6.189941 2.981578 2.948684 2.508475 9 N 2.566342 5.584940 5.303810 4.211164 5.163741 10 N 9.355354 11.593477 12.207936 11.763866 12.728250 11 C 6.849334 6.503454 4.477011 4.013678 3.154881 12 C 6.916585 6.796299 3.015576 4.248756 3.757559 13 C 4.688247 6.143646 2.788638 2.416785 2.489457 14 C 3.360602 4.916040 2.989480 1.376116 1.905904 15 C 3.717798 3.692549 2.419412 2.488711 2.934529 16 C 3.603878 2.338409 3.606945 2.807543 3.151678 17 C 4.704616 1.342647 3.994805 4.134411 4.373237 18 C 5.615976 2.404831 3.562195 5.050201 5.326208 19 C 5.818912 3.585880 2.341096 4.869696 5.122147 20 C 5.120955 4.061501 1.350463 3.804672 4.060891 21 C 2.868767 4.866095 3.247223 2.400052 3.205495 22 C 1.742546 5.004997 4.661955 2.913197 3.869490 23 C 1.714513 5.990192 7.051112 4.523066 5.440845 24 C 2.542886 6.107848 6.627432 4.952364 5.916028 25 C 3.989506 7.096505 7.664216 6.409015 7.374394 26 C 4.706088 8.060137 9.010902 7.374509 8.331385 27 C 6.081336 9.110876 10.044940 8.708953 9.670909 28 C 6.767081 9.310526 9.914364 9.180332 10.145554 29 C 6.299671 8.500829 8.714304 8.433956 9.385488 30 C 4.982984 7.365403 7.506962 7.048811 7.999468 31 C 8.198092 10.555356 11.166566 10.608547 11.573317 32 H 7.361596 6.765766 5.440702 4.592541 3.649185 33 H 7.421186 7.284436 2.762863 4.940342 4.602070 34 H 3.021901 2.591865 4.485304 2.429090 2.780179 35 H 6.243283 2.670068 4.491278 6.024066 6.347470 36 H 3.734366 5.610627 3.031284 3.326985 4.057041 37 H 2.446215 6.588255 8.088264 5.293913 6.157371 38 H 4.433426 8.164986 9.364246 7.229647 8.159500 39 H 6.778481 9.923411 11.065625 9.500754 10.452992 40 H 7.123329 8.908770 8.841322 9.050117 9.980882 41 H 4.919305 6.869167 6.569944 6.601817 7.520836 42 H 5.274097 6.506139 2.259161 3.352486 3.524383 43 H 4.701341 6.971561 3.832065 2.599186 2.704209 6 7 8 9 10 6 N 0.000000 7 N 2.252288 0.000000 8 N 2.186769 1.354611 0.000000 9 N 8.182688 6.620906 6.151088 0.000000 10 N 15.678949 14.237908 13.682340 7.618450 0.000000 11 C 1.354794 1.321036 2.090536 7.812217 15.410962 12 C 1.322703 2.200020 1.340502 7.195065 14.603373 13 C 3.609874 2.432786 1.452955 4.912752 12.371957 14 C 4.481195 2.871052 2.438505 3.779629 11.382671 15 C 4.924878 3.735684 3.286572 3.584425 10.938348 16 C 5.547412 4.219182 4.204582 3.987643 11.054295 17 C 6.142556 5.177234 5.144133 4.761456 11.233779 18 C 6.416985 5.851178 5.517610 5.012796 11.060194 19 C 5.671654 5.358721 4.752804 4.979925 11.295562 20 C 4.765494 4.265611 3.537221 4.478669 11.387357 21 C 5.779135 4.332033 3.760841 2.408640 9.954239 22 C 7.085007 5.394034 5.047317 1.301526 8.877415 23 C 9.194111 7.255908 7.183673 2.306958 7.768353 24 C 9.300919 7.567173 7.257807 1.376978 6.865874 25 C 10.627617 8.980578 8.587200 2.459329 5.390112 26 C 11.806341 10.040018 9.745130 3.737009 4.831833 27 C 13.039806 11.342202 10.982441 4.876586 3.509271 28 C 13.213073 11.691276 11.194332 5.074567 2.595241 29 C 12.179594 10.804321 10.210035 4.229249 3.510259 30 C 10.853415 9.430892 8.869994 2.845711 4.833021 31 C 14.571347 13.097421 12.565044 6.476515 1.159837 32 H 2.150636 2.100278 3.131224 8.563105 16.160655 33 H 2.150422 3.228049 2.128908 7.342784 14.526323 34 H 5.854766 4.200836 4.460597 4.095082 11.167168 35 H 7.454295 6.933063 6.600473 5.439653 10.766217 36 H 6.028462 4.878587 4.035755 2.571912 9.728285 37 H 10.054738 8.034114 8.076622 3.349802 7.731276 38 H 11.850268 9.953614 9.787790 4.091004 5.633193 39 H 13.949967 12.179404 11.881006 5.839002 3.491256 40 H 12.494978 11.278849 10.589305 4.862168 3.493097 41 H 10.076557 8.806277 8.151079 2.479109 5.649333 42 H 3.933424 3.307616 2.068632 4.963256 12.162066 43 H 4.154827 2.793721 2.085120 5.134899 12.486407 11 12 13 14 15 11 C 0.000000 12 C 2.092384 0.000000 13 C 3.481076 2.537135 0.000000 14 C 4.056833 3.615011 1.517741 0.000000 15 C 4.658963 4.124009 2.692071 1.572042 0.000000 16 C 5.044962 5.042384 3.893866 2.590419 1.479118 17 C 5.772321 5.742866 4.991087 3.827740 2.451184 18 C 6.346524 5.885018 5.310160 4.373746 2.813182 19 C 5.827846 4.973526 4.517070 3.895979 2.435295 20 C 4.883718 3.910959 3.185419 2.686938 1.469510 21 C 5.477580 4.793275 2.598689 1.469058 1.584467 22 C 6.611246 6.177484 3.886076 2.620892 2.680227 23 C 8.507182 8.408285 6.088347 4.794180 4.887664 24 C 8.797059 8.381534 6.046946 4.836036 4.717939 25 C 10.195873 9.652882 7.330350 6.190663 5.945498 26 C 11.284260 10.869876 8.494876 7.334293 7.185578 27 C 12.575131 12.062932 9.704342 8.585389 8.352636 28 C 12.881751 12.172842 9.898397 8.853019 8.473498 29 C 11.949184 11.106900 8.925962 7.939612 7.459194 30 C 10.585387 9.803593 7.598295 6.570337 6.129202 31 C 14.277686 13.509547 11.259711 10.248075 9.828462 32 H 1.080212 3.136483 4.463269 4.873221 5.427036 33 H 3.150462 1.079564 2.876241 4.064015 4.432278 34 H 5.116950 5.458503 4.160680 2.759286 2.219281 35 H 7.405704 6.935097 6.349312 5.375540 3.806976 36 H 5.950475 4.890748 2.756559 2.177700 2.211772 37 H 9.280937 9.332185 7.031102 5.735279 5.865086 38 H 11.217950 10.981882 8.580725 7.388403 7.382561 39 H 13.428150 12.998506 10.609794 9.477229 9.301986 40 H 12.372798 11.387704 9.319956 8.419839 7.839584 41 H 9.908041 8.998539 6.903025 5.948787 5.400313 42 H 4.145662 2.666270 1.086340 2.176592 2.907280 43 H 3.904380 3.174546 1.092954 2.120435 3.562132 16 17 18 19 20 16 C 0.000000 17 C 1.346502 0.000000 18 C 2.412739 1.448560 0.000000 19 C 2.774868 2.382694 1.350850 0.000000 20 C 2.440270 2.729978 2.349783 1.336411 0.000000 21 C 2.639351 3.734391 4.059055 3.642811 2.645082 22 C 3.099873 4.137176 4.645723 4.582694 3.860517 23 C 4.748616 5.594223 6.315940 6.620610 6.126322 24 C 4.816642 5.537355 5.951328 6.135576 5.727799 25 C 6.052189 6.586776 6.806797 7.015873 6.770402 26 C 7.167923 7.703113 8.032922 8.337900 8.098075 27 C 8.356105 8.779293 8.973780 9.281463 9.143792 28 C 8.587265 8.892018 8.858747 9.088171 9.057894 29 C 7.690516 7.954362 7.772190 7.899524 7.900189 30 C 6.382507 6.751478 6.669924 6.773681 6.669316 31 C 9.943669 10.171999 10.053109 10.286657 10.330612 32 H 5.572616 6.225301 6.926781 6.563688 5.725655 33 H 5.523390 6.135733 6.031763 4.943145 3.930986 34 H 1.082045 2.111790 3.397708 3.856768 3.429590 35 H 3.307726 2.185136 1.088516 2.160043 3.326875 36 H 3.478619 4.387725 4.375468 3.699851 2.711484 37 H 5.577745 6.368390 7.177544 7.587837 7.136841 38 H 7.267993 7.893916 8.404611 8.762117 8.441775 39 H 9.240863 9.674118 9.939752 10.297725 10.151808 40 H 8.150137 8.310574 7.941625 7.993911 8.090098 41 H 5.790998 6.120582 5.884290 5.863441 5.779253 42 H 4.305567 5.247772 5.271165 4.269062 2.964526 43 H 4.680094 5.878870 6.294685 5.551722 4.220197 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889221 2.423839 0.000000 24 C 3.612288 2.217219 1.367384 0.000000 25 C 4.864074 3.588678 2.539847 1.475915 0.000000 26 C 6.093581 4.721399 3.029442 2.508530 1.400481 27 C 7.279018 5.973954 4.410744 3.779762 2.421938 28 C 7.450596 6.309411 5.210200 4.270654 2.794871 29 C 6.490885 5.521122 4.950595 3.765204 2.421900 30 C 5.131313 4.136237 3.768332 2.486029 1.399910 31 C 8.828780 7.727489 6.621538 5.706044 4.230275 32 H 6.303054 7.324694 9.050341 9.460231 10.887608 33 H 5.010163 6.462094 8.797222 8.609312 9.785668 34 H 2.960354 3.075699 4.312054 4.683476 6.011534 35 H 4.893438 5.287200 6.708701 6.256308 6.920622 36 H 1.085135 2.128886 4.479169 3.910944 4.948256 37 H 4.931927 3.482890 1.080078 2.211011 2.943540 38 H 6.288550 4.840860 2.738434 2.738089 2.162429 39 H 8.220223 6.865701 5.072342 4.653637 3.404643 40 H 6.951686 6.156834 5.889933 4.632702 3.404676 41 H 4.481760 3.742468 4.034240 2.678129 2.147164 42 H 2.758149 4.153804 6.487206 6.217190 7.368422 43 H 3.077830 4.113033 6.090834 6.147575 7.434661 26 27 28 29 30 26 C 0.000000 27 C 1.385520 0.000000 28 C 2.408160 1.399664 0.000000 29 C 2.787825 2.425240 1.399050 0.000000 30 C 2.412830 2.787881 2.408156 1.386075 0.000000 31 C 3.720203 2.454018 1.435404 2.454556 3.720997 32 H 11.918365 13.235341 13.610130 12.727300 11.353846 33 H 11.056302 12.180883 12.175996 11.041109 9.793152 34 H 6.982943 8.244131 8.649149 7.896636 6.569937 35 H 8.100355 8.919880 8.712215 7.635229 6.665821 36 H 6.251482 7.320505 7.321272 6.250451 4.963133 37 H 2.923669 4.253871 5.283594 5.303787 4.304122 38 H 1.084325 2.131325 3.384789 3.871988 3.401606 39 H 2.146972 1.083946 2.156979 3.407083 3.871811 40 H 3.871873 3.407218 2.156401 1.084055 2.147643 41 H 3.392145 3.871181 3.392682 2.145013 1.083336 42 H 8.610467 9.731179 9.776270 8.707724 7.440815 43 H 8.502954 9.728528 10.009786 9.126381 7.810715 31 32 33 34 35 31 C 0.000000 32 H 15.018892 0.000000 33 H 13.464793 4.165948 0.000000 34 H 10.036967 5.511688 6.082169 0.000000 35 H 9.816586 7.951743 7.028133 4.190643 0.000000 36 H 8.639081 6.873581 4.874217 3.969854 5.143426 37 H 6.623540 9.745603 9.775215 5.014943 7.510723 38 H 4.583323 11.783108 11.262018 6.923228 8.542812 39 H 2.675140 14.051322 13.152961 9.048465 9.873326 40 H 2.676117 13.192342 11.227927 8.479520 7.727369 41 H 4.596815 10.721002 8.921582 6.132950 5.911141 42 H 11.084178 5.194820 2.572981 4.782203 6.256417 43 H 11.373032 4.811367 3.528886 4.757914 7.317996 36 37 38 39 40 36 H 0.000000 37 H 5.551480 0.000000 38 H 6.589593 2.280843 0.000000 39 H 8.310220 4.707880 2.454497 0.000000 40 H 6.581173 6.321402 4.956006 4.302099 0.000000 41 H 4.184315 4.775314 4.295485 4.955113 2.476294 42 H 2.492573 7.493655 8.823894 10.686530 8.985954 43 H 3.219536 6.969001 8.507475 10.580254 9.582784 41 42 43 41 H 0.000000 42 H 6.646695 0.000000 43 H 7.211300 1.776676 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251826 0.0642835 0.0619055 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1664511173 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1323252927 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000512 0.000317 -0.000202 Rot= 1.000000 -0.000007 -0.000001 0.000016 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36519363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3336 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2110 1846. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191430 A.U. after 7 cycles NFock= 7 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 0.000007545 0.000024984 0.000001844 2 9 0.000019977 0.000014263 0.000001321 3 9 0.000024297 0.000009862 -0.000016729 4 8 -0.000009381 0.000038316 0.000028635 5 1 0.000014484 -0.000009271 -0.000026938 6 7 -0.000012672 -0.000014220 0.000071850 7 7 -0.000006749 -0.000020427 -0.000014133 8 7 0.000005383 0.000011493 0.000042034 9 7 0.000010170 -0.000009085 -0.000013710 10 7 -0.000001592 -0.000007884 -0.000008866 11 6 0.000001442 0.000006111 -0.000034022 12 6 0.000011901 0.000036571 -0.000052528 13 6 0.000013635 0.000001375 -0.000002174 14 6 -0.000008619 -0.000029727 0.000010327 15 6 -0.000009829 0.000014701 -0.000036224 16 6 0.000012863 -0.000023658 0.000001774 17 6 -0.000034497 0.000000188 0.000004190 18 6 0.000012508 -0.000017588 -0.000001402 19 6 -0.000004567 0.000015441 0.000010697 20 6 -0.000027577 -0.000027214 0.000015108 21 6 0.000007686 0.000012334 -0.000003061 22 6 0.000007611 0.000002313 -0.000002361 23 6 -0.000010399 -0.000014385 0.000012729 24 6 -0.000006943 -0.000004134 -0.000000338 25 6 0.000000191 -0.000021457 0.000001186 26 6 -0.000006873 0.000005791 0.000017684 27 6 0.000007460 -0.000021085 -0.000027452 28 6 -0.000006337 0.000015848 0.000018472 29 6 0.000004341 -0.000020898 -0.000023620 30 6 -0.000000993 0.000034376 0.000013849 31 6 0.000002664 0.000003998 -0.000000382 32 1 -0.000000209 -0.000002943 0.000001611 33 1 0.000002253 0.000004473 -0.000001147 34 1 0.000001339 -0.000000437 0.000002260 35 1 -0.000011200 -0.000001255 -0.000007439 36 1 -0.000003862 0.000000816 0.000006344 37 1 -0.000000944 -0.000000140 0.000008340 38 1 0.000001823 -0.000004793 -0.000002646 39 1 -0.000001190 -0.000002733 0.000003654 40 1 -0.000002158 0.000005540 0.000002032 41 1 -0.000001311 -0.000002592 0.000001001 42 1 0.000002411 -0.000001824 -0.000002007 43 1 -0.000004082 -0.000001042 0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071850 RMS 0.000016135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042453 RMS 0.000008441 Search for a local minimum. Step number 15 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is 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= -9.56D-08 DEPred=-8.54D-08 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.70D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00165 0.00393 0.01009 0.01087 0.01142 Eigenvalues --- 0.01238 0.01453 0.01527 0.01661 0.01788 Eigenvalues --- 0.01819 0.01847 0.01885 0.01994 0.02083 Eigenvalues --- 0.02098 0.02119 0.02156 0.02158 0.02187 Eigenvalues --- 0.02188 0.02208 0.02215 0.02216 0.02218 Eigenvalues --- 0.02332 0.02369 0.02388 0.02473 0.02490 Eigenvalues --- 0.02523 0.02621 0.02891 0.02930 0.03794 Eigenvalues --- 0.04235 0.04617 0.05149 0.05705 0.06621 Eigenvalues --- 0.07385 0.08762 0.09193 0.10741 0.12028 Eigenvalues --- 0.12994 0.15664 0.15855 0.15940 0.15994 Eigenvalues --- 0.16000 0.16001 0.16007 0.16034 0.16254 Eigenvalues --- 0.16788 0.17655 0.17862 0.20391 0.20911 Eigenvalues --- 0.21986 0.22748 0.22860 0.23198 0.23505 Eigenvalues --- 0.23843 0.24093 0.24294 0.24616 0.24817 Eigenvalues --- 0.24954 0.25002 0.25273 0.25814 0.26510 Eigenvalues --- 0.28853 0.30286 0.30398 0.31312 0.32840 Eigenvalues --- 0.33033 0.33171 0.34041 0.34624 0.34985 Eigenvalues --- 0.35038 0.35142 0.35217 0.35327 0.35346 Eigenvalues --- 0.35406 0.35434 0.35577 0.35669 0.35749 Eigenvalues --- 0.35942 0.35958 0.36366 0.38301 0.40625 Eigenvalues --- 0.41955 0.42540 0.42835 0.45796 0.46456 Eigenvalues --- 0.46843 0.47534 0.47912 0.48951 0.49405 Eigenvalues --- 0.50237 0.51051 0.51749 0.52905 0.54050 Eigenvalues --- 0.54677 0.56715 0.57115 0.58847 0.61282 Eigenvalues --- 0.63314 0.64808 1.28561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.06302477D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.92270 -0.78070 -0.15552 -0.00177 0.01529 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00076595 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29293 -0.00001 -0.00009 0.00002 -0.00007 3.29286 R2 3.23996 0.00001 0.00004 -0.00000 0.00004 3.24000 R3 2.53724 -0.00002 0.00005 -0.00006 -0.00000 2.53723 R4 2.55201 0.00003 -0.00004 0.00006 0.00003 2.55203 R5 1.84796 0.00003 0.00011 -0.00001 0.00010 1.84806 R6 2.60048 -0.00003 -0.00012 0.00001 -0.00011 2.60037 R7 2.56019 -0.00001 -0.00009 0.00002 -0.00006 2.56013 R8 2.49955 -0.00003 -0.00001 -0.00006 -0.00007 2.49947 R9 2.55984 0.00004 0.00002 0.00002 0.00005 2.55989 R10 2.49640 0.00000 0.00004 -0.00002 0.00002 2.49642 R11 2.53318 0.00003 0.00002 0.00004 0.00006 2.53325 R12 2.74569 -0.00001 0.00000 -0.00005 -0.00005 2.74564 R13 2.45953 -0.00001 -0.00000 -0.00001 -0.00001 2.45951 R14 2.60211 0.00001 -0.00006 0.00004 -0.00001 2.60210 R15 2.19177 -0.00001 -0.00002 0.00000 -0.00002 2.19176 R16 2.04130 0.00000 0.00002 -0.00001 0.00001 2.04131 R17 2.04008 0.00000 0.00001 -0.00000 0.00001 2.04009 R18 2.86812 0.00000 -0.00004 0.00002 -0.00002 2.86810 R19 2.05288 -0.00000 0.00001 -0.00001 0.00000 2.05289 R20 2.06538 -0.00000 0.00005 -0.00002 0.00002 2.06541 R21 2.97073 0.00000 0.00028 -0.00008 0.00019 2.97092 R22 2.77612 -0.00000 -0.00000 -0.00002 -0.00003 2.77609 R23 2.79513 0.00000 0.00001 -0.00001 -0.00000 2.79513 R24 2.77697 -0.00001 -0.00004 -0.00003 -0.00006 2.77691 R25 2.99421 0.00001 -0.00005 0.00006 0.00002 2.99423 R26 2.54452 0.00001 0.00000 0.00002 0.00002 2.54454 R27 2.04477 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73738 -0.00001 -0.00008 0.00001 -0.00006 2.73732 R29 2.55274 -0.00000 0.00001 0.00000 0.00002 2.55275 R30 2.05700 0.00001 0.00002 0.00000 0.00002 2.05702 R31 2.52545 0.00001 0.00006 -0.00002 0.00005 2.52550 R32 2.79151 0.00000 -0.00001 0.00001 0.00000 2.79151 R33 2.05061 0.00000 0.00003 -0.00001 0.00002 2.05062 R34 2.58398 -0.00001 0.00001 -0.00001 0.00000 2.58398 R35 2.04105 0.00000 0.00002 0.00000 0.00002 2.04107 R36 2.78907 -0.00001 0.00000 -0.00001 -0.00001 2.78906 R37 2.64653 -0.00000 -0.00002 0.00001 -0.00001 2.64651 R38 2.64545 0.00002 -0.00003 0.00004 0.00001 2.64546 R39 2.61825 -0.00002 -0.00001 -0.00003 -0.00003 2.61822 R40 2.04908 0.00000 0.00003 -0.00001 0.00003 2.04910 R41 2.64498 0.00002 -0.00001 0.00003 0.00001 2.64500 R42 2.04836 0.00000 0.00002 -0.00000 0.00002 2.04838 R43 2.64382 0.00000 -0.00002 0.00002 -0.00001 2.64381 R44 2.71252 -0.00001 0.00003 -0.00003 0.00000 2.71252 R45 2.61930 -0.00002 0.00002 -0.00004 -0.00002 2.61928 R46 2.04857 0.00001 0.00002 0.00000 0.00002 2.04859 R47 2.04721 -0.00000 0.00002 -0.00001 0.00001 2.04721 A1 1.55389 0.00002 -0.00002 0.00006 0.00004 1.55392 A2 1.86579 0.00000 0.00005 -0.00001 0.00004 1.86583 A3 1.79392 0.00004 0.00006 0.00003 0.00009 1.79401 A4 1.79343 -0.00000 0.00004 -0.00007 -0.00003 1.79340 A5 1.90993 -0.00000 -0.00005 0.00007 0.00002 1.90995 A6 2.09563 -0.00000 0.00003 -0.00010 -0.00007 2.09556 A7 2.27738 0.00000 0.00001 0.00004 0.00004 2.27742 A8 1.94975 0.00001 0.00001 0.00001 0.00002 1.94977 A9 2.00080 -0.00002 -0.00005 0.00004 -0.00001 2.00079 A10 2.15853 0.00001 -0.00000 0.00002 0.00002 2.15855 A11 2.12385 0.00000 0.00005 -0.00005 -0.00001 2.12384 A12 1.92665 -0.00002 -0.00000 -0.00006 -0.00006 1.92659 A13 2.21245 0.00001 -0.00009 0.00005 -0.00003 2.21242 A14 2.14407 0.00001 0.00009 0.00001 0.00010 2.14417 A15 1.92548 -0.00002 0.00004 -0.00013 -0.00009 1.92539 A16 1.88913 -0.00000 -0.00002 0.00001 -0.00000 1.88912 A17 1.90510 0.00001 -0.00006 0.00005 -0.00001 1.90509 A18 1.96086 0.00001 -0.00003 0.00006 0.00003 1.96089 A19 1.87639 0.00000 0.00007 -0.00003 0.00003 1.87643 A20 1.90633 -0.00000 -0.00000 0.00004 0.00004 1.90636 A21 1.97521 0.00001 0.00006 -0.00004 0.00002 1.97523 A22 2.00717 -0.00001 -0.00004 -0.00004 -0.00008 2.00710 A23 2.00705 0.00000 -0.00002 0.00006 0.00004 2.00708 A24 2.11544 0.00000 -0.00003 0.00001 -0.00002 2.11542 A25 2.11049 -0.00001 0.00004 0.00000 0.00005 2.11054 A26 2.02758 -0.00001 -0.00013 0.00003 -0.00009 2.02749 A27 2.16558 0.00000 0.00005 -0.00002 0.00003 2.16561 A28 1.94961 0.00001 0.00005 0.00001 0.00007 1.94968 A29 2.07583 -0.00000 0.00011 -0.00005 0.00006 2.07589 A30 2.09392 -0.00000 -0.00009 0.00001 -0.00008 2.09384 A31 2.09898 -0.00001 -0.00011 0.00001 -0.00009 2.09889 A32 2.08222 0.00000 0.00008 -0.00002 0.00006 2.08228 A33 2.10186 0.00001 0.00003 0.00000 0.00003 2.10189 A34 2.10867 0.00001 -0.00005 0.00006 0.00001 2.10868 A35 2.07587 -0.00001 -0.00007 0.00000 -0.00007 2.07580 A36 2.08243 -0.00000 0.00012 -0.00004 0.00008 2.08251 A37 2.03556 0.00001 0.00009 0.00002 0.00010 2.03566 A38 2.06349 -0.00001 -0.00001 -0.00004 -0.00005 2.06344 A39 2.16898 0.00000 -0.00006 0.00004 -0.00002 2.16896 A40 2.12844 -0.00001 -0.00010 -0.00001 -0.00011 2.12834 A41 2.06148 0.00000 0.00003 -0.00003 0.00001 2.06149 A42 2.11571 -0.00001 -0.00005 0.00000 -0.00005 2.11566 A43 2.10068 0.00000 0.00004 0.00001 0.00005 2.10073 A44 2.19278 -0.00000 0.00002 -0.00001 0.00000 2.19279 A45 2.02776 0.00001 0.00000 0.00001 0.00001 2.02776 A46 2.13190 -0.00000 0.00011 -0.00002 0.00010 2.13200 A47 1.92847 0.00001 -0.00007 0.00006 -0.00001 1.92846 A48 1.94521 -0.00000 -0.00009 0.00000 -0.00008 1.94513 A49 1.99227 -0.00001 0.00003 -0.00005 -0.00002 1.99225 A50 2.19557 0.00001 0.00004 0.00000 0.00004 2.19561 A51 2.09525 0.00001 -0.00007 0.00005 -0.00002 2.09522 A52 1.93199 -0.00002 0.00000 -0.00005 -0.00005 1.93194 A53 2.10253 0.00002 -0.00003 0.00007 0.00005 2.10258 A54 2.24860 0.00000 0.00003 -0.00002 0.00001 2.24861 A55 1.99684 0.00001 -0.00002 0.00003 0.00001 1.99685 A56 2.07788 0.00000 -0.00001 0.00001 -0.00000 2.07788 A57 2.20842 -0.00001 0.00004 -0.00004 -0.00001 2.20842 A58 2.11860 -0.00001 0.00003 -0.00003 0.00000 2.11861 A59 2.08773 0.00000 -0.00001 0.00001 -0.00001 2.08773 A60 2.07685 0.00001 -0.00002 0.00002 0.00000 2.07685 A61 2.10765 -0.00000 0.00001 -0.00001 0.00000 2.10765 A62 2.10217 -0.00000 -0.00003 0.00000 -0.00003 2.10215 A63 2.07330 0.00000 0.00002 0.00001 0.00002 2.07332 A64 2.08882 0.00000 0.00003 -0.00001 0.00002 2.08884 A65 2.09942 0.00000 0.00003 -0.00000 0.00002 2.09944 A66 2.09493 -0.00000 -0.00005 0.00001 -0.00004 2.09489 A67 2.09652 -0.00000 -0.00006 0.00002 -0.00004 2.09647 A68 2.09258 0.00000 0.00003 -0.00001 0.00002 2.09260 A69 2.09408 0.00000 0.00003 -0.00001 0.00002 2.09411 A70 2.08889 0.00000 0.00005 -0.00001 0.00005 2.08894 A71 2.09474 -0.00000 -0.00005 0.00001 -0.00005 2.09469 A72 2.09955 -0.00000 -0.00000 0.00000 -0.00000 2.09955 A73 2.10762 -0.00001 -0.00002 -0.00001 -0.00003 2.10759 A74 2.07937 0.00000 -0.00002 0.00001 -0.00001 2.07936 A75 2.09619 0.00000 0.00004 0.00000 0.00004 2.09623 A76 3.14145 -0.00001 -0.00005 -0.00007 -0.00012 3.14133 A77 3.14163 -0.00000 0.00007 -0.00032 -0.00025 3.14138 D1 0.00726 0.00000 0.00002 -0.00006 -0.00005 0.00721 D2 3.13338 0.00000 0.00010 -0.00007 0.00003 3.13341 D3 -0.00830 -0.00000 -0.00003 0.00008 0.00005 -0.00825 D4 3.12242 0.00000 0.00003 0.00004 0.00007 3.12250 D5 -0.85074 0.00000 0.00039 0.00016 0.00056 -0.85018 D6 1.68401 0.00000 0.00037 0.00007 0.00044 1.68445 D7 2.90674 0.00001 0.00026 0.00013 0.00039 2.90713 D8 -0.00803 -0.00000 -0.00007 0.00007 -0.00000 -0.00804 D9 3.13423 0.00000 0.00001 0.00001 0.00002 3.13426 D10 0.00711 -0.00000 0.00014 -0.00012 0.00001 0.00712 D11 -3.13127 0.00000 0.00002 0.00001 0.00003 -3.13124 D12 -0.00072 -0.00000 0.00011 -0.00009 0.00002 -0.00070 D13 3.11960 -0.00000 -0.00043 -0.00005 -0.00047 3.11913 D14 0.00554 0.00000 -0.00002 0.00001 -0.00001 0.00553 D15 -3.13671 -0.00000 -0.00010 0.00007 -0.00003 -3.13675 D16 -0.00427 0.00000 -0.00016 0.00014 -0.00002 -0.00429 D17 3.13426 0.00000 -0.00005 0.00001 -0.00003 3.13423 D18 -3.12167 0.00000 0.00044 0.00009 0.00054 -3.12113 D19 0.01687 0.00000 0.00056 -0.00003 0.00053 0.01739 D20 -0.84041 -0.00000 -0.00035 -0.00006 -0.00041 -0.84083 D21 -2.99235 0.00000 -0.00033 -0.00007 -0.00039 -2.99274 D22 1.21771 -0.00000 -0.00028 -0.00015 -0.00043 1.21728 D23 2.27480 -0.00000 -0.00101 -0.00001 -0.00102 2.27379 D24 0.12287 -0.00000 -0.00099 -0.00001 -0.00100 0.12187 D25 -1.95025 -0.00001 -0.00094 -0.00009 -0.00103 -1.95129 D26 -0.00404 -0.00000 -0.00000 0.00003 0.00003 -0.00401 D27 -3.13114 -0.00000 -0.00008 0.00004 -0.00005 -3.13118 D28 -0.00264 -0.00000 -0.00002 0.00003 0.00001 -0.00263 D29 -3.13499 -0.00000 -0.00000 -0.00006 -0.00006 -3.13505 D30 1.17306 0.00001 -0.00023 0.00023 -0.00001 1.17305 D31 -1.31969 0.00001 -0.00021 0.00035 0.00014 -1.31955 D32 -2.62501 0.00001 -0.00011 0.00028 0.00017 -2.62484 D33 -3.00052 -0.00000 -0.00025 0.00020 -0.00005 -3.00057 D34 0.78992 0.00000 -0.00023 0.00032 0.00009 0.79002 D35 -0.51540 -0.00000 -0.00013 0.00025 0.00012 -0.51528 D36 -0.90265 0.00000 -0.00023 0.00026 0.00003 -0.90261 D37 2.88780 0.00001 -0.00020 0.00038 0.00018 2.88798 D38 1.58247 0.00000 -0.00011 0.00031 0.00021 1.58268 D39 -0.03389 0.00001 -0.00023 0.00018 -0.00005 -0.03394 D40 -2.58374 0.00000 -0.00020 0.00012 -0.00008 -2.58382 D41 2.44789 0.00001 -0.00022 0.00006 -0.00017 2.44773 D42 -0.10196 0.00000 -0.00020 -0.00000 -0.00020 -0.10216 D43 0.07894 0.00001 0.00027 0.00001 0.00028 0.07922 D44 2.67325 0.00000 0.00010 -0.00000 0.00010 2.67335 D45 -2.39508 0.00000 0.00012 -0.00001 0.00011 -2.39497 D46 0.19923 0.00000 -0.00005 -0.00002 -0.00007 0.19915 D47 -2.89171 -0.00000 0.00012 -0.00006 0.00006 -2.89164 D48 0.26674 -0.00000 0.00003 0.00001 0.00004 0.26678 D49 -0.27056 0.00000 0.00010 -0.00002 0.00008 -0.27048 D50 2.88788 0.00000 0.00001 0.00005 0.00006 2.88794 D51 2.28740 0.00000 0.00018 -0.00005 0.00014 2.28754 D52 -0.83734 0.00000 0.00009 0.00002 0.00011 -0.83723 D53 0.05078 0.00001 -0.00021 0.00016 -0.00005 0.05073 D54 3.08314 0.00000 -0.00001 0.00001 0.00000 3.08314 D55 -2.52178 0.00000 -0.00013 0.00010 -0.00004 -2.52182 D56 0.51058 0.00000 0.00007 -0.00005 0.00002 0.51060 D57 1.21023 0.00000 -0.00029 0.00015 -0.00014 1.21009 D58 -2.04059 0.00000 -0.00009 0.00000 -0.00009 -2.04068 D59 -0.22668 -0.00000 -0.00028 0.00010 -0.00018 -0.22686 D60 -2.56736 -0.00000 -0.00018 0.00004 -0.00014 -2.56750 D61 2.28258 0.00000 -0.00014 0.00006 -0.00007 2.28251 D62 -0.05810 0.00000 -0.00004 0.00000 -0.00003 -0.05813 D63 3.13147 -0.00000 -0.00001 -0.00007 -0.00008 3.13139 D64 -0.20468 0.00000 0.00002 0.00003 0.00004 -0.20464 D65 -0.02717 -0.00000 0.00009 -0.00014 -0.00005 -0.02722 D66 2.91987 -0.00000 0.00011 -0.00004 0.00007 2.91993 D67 -2.84003 0.00000 -0.00027 0.00014 -0.00013 -2.84015 D68 0.47967 -0.00000 -0.00033 0.00004 -0.00029 0.47938 D69 0.49245 -0.00000 -0.00029 0.00004 -0.00025 0.49219 D70 -2.47104 -0.00001 -0.00036 -0.00006 -0.00042 -2.47146 D71 -0.25805 0.00000 0.00049 -0.00012 0.00037 -0.25769 D72 2.69351 0.00001 0.00057 -0.00002 0.00054 2.69405 D73 2.77572 -0.00000 -0.00015 -0.00003 -0.00018 2.77554 D74 -0.25320 -0.00000 -0.00036 0.00012 -0.00024 -0.25344 D75 -0.06442 -0.00000 -0.00062 -0.00021 -0.00083 -0.06526 D76 3.06086 -0.00000 -0.00053 -0.00022 -0.00075 3.06011 D77 1.26877 -0.00001 -0.00038 -0.00029 -0.00067 1.26809 D78 -1.88914 -0.00001 -0.00030 -0.00029 -0.00059 -1.88973 D79 -2.68041 -0.00000 -0.00048 -0.00020 -0.00068 -2.68109 D80 0.44487 -0.00000 -0.00039 -0.00021 -0.00060 0.44427 D81 0.00805 0.00000 0.00003 -0.00008 -0.00005 0.00801 D82 3.13959 0.00000 0.00001 0.00002 0.00003 3.13963 D83 -3.12152 -0.00000 -0.00003 -0.00004 -0.00007 -3.12158 D84 0.01002 0.00000 -0.00004 0.00006 0.00001 0.01003 D85 -2.95283 -0.00000 -0.00009 -0.00002 -0.00011 -2.95294 D86 0.18913 -0.00000 -0.00008 -0.00001 -0.00008 0.18905 D87 0.19924 -0.00000 -0.00007 -0.00013 -0.00020 0.19904 D88 -2.94199 -0.00000 -0.00006 -0.00011 -0.00017 -2.94215 D89 -3.13238 0.00000 0.00001 0.00001 0.00003 -3.13235 D90 0.02167 0.00000 0.00003 0.00000 0.00003 0.02169 D91 0.00884 -0.00000 0.00000 -0.00000 -0.00000 0.00884 D92 -3.12030 -0.00000 0.00002 -0.00002 0.00000 -3.12029 D93 3.13436 -0.00000 -0.00002 -0.00001 -0.00003 3.13433 D94 -0.00619 -0.00000 -0.00003 -0.00001 -0.00004 -0.00623 D95 -0.00687 0.00000 -0.00001 0.00001 0.00000 -0.00687 D96 3.13577 -0.00000 -0.00002 0.00001 -0.00002 3.13575 D97 -0.00480 0.00000 0.00001 -0.00000 0.00001 -0.00479 D98 -3.14011 -0.00000 0.00001 -0.00001 -0.00000 -3.14011 D99 3.12455 0.00000 -0.00001 0.00001 0.00000 3.12455 D100 -0.01076 -0.00000 -0.00001 0.00000 -0.00000 -0.01077 D101 -0.00132 -0.00000 -0.00001 0.00001 -0.00001 -0.00133 D102 -3.13952 -0.00000 -0.00001 0.00000 -0.00001 -3.13953 D103 3.13400 0.00000 -0.00001 0.00001 0.00000 3.13400 D104 -0.00420 -0.00000 -0.00001 0.00001 -0.00000 -0.00420 D105 0.00326 0.00000 0.00001 -0.00000 0.00000 0.00327 D106 -3.14004 -0.00000 0.00000 -0.00000 0.00000 -3.14004 D107 3.14146 0.00000 0.00000 0.00000 0.00001 3.14147 D108 -0.00184 0.00000 0.00000 -0.00000 0.00000 -0.00183 D109 0.00089 -0.00000 0.00001 -0.00001 -0.00000 0.00089 D110 3.14143 0.00000 0.00002 -0.00000 0.00001 3.14144 D111 -3.13899 0.00000 0.00001 -0.00000 0.00000 -3.13899 D112 0.00155 0.00000 0.00002 -0.00000 0.00002 0.00157 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.004046 0.000006 NO RMS Displacement 0.000766 0.000004 NO Predicted change in Energy=-5.269394D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.704571 5.252580 7.300583 2 9 0 -1.095050 8.019885 3.888593 3 9 0 3.921656 9.707963 4.018068 4 8 0 3.114383 5.637752 4.848546 5 1 0 3.290571 5.419448 3.911693 6 7 0 5.238478 7.464336 0.931566 7 7 0 4.372358 6.037702 2.443927 8 7 0 4.967722 7.082504 3.067598 9 7 0 2.059126 7.508979 8.470533 10 7 0 -0.513986 9.400266 15.387415 11 6 0 4.558708 6.316167 1.166077 12 6 0 5.473102 7.919951 2.150914 13 6 0 4.956359 7.166977 4.518027 14 6 0 3.555127 6.925814 5.048969 15 6 0 2.443086 8.032252 4.945060 16 6 0 1.083421 7.560455 4.603733 17 6 0 0.139377 8.437171 4.212256 18 6 0 0.380158 9.856700 4.370969 19 6 0 1.669021 10.259826 4.337171 20 6 0 2.682986 9.397594 4.457564 21 6 0 3.104680 7.548319 6.301037 22 6 0 2.323886 6.880151 7.362188 23 6 0 1.049000 5.473624 8.869339 24 6 0 1.336178 6.724490 9.341150 25 6 0 0.939936 7.282695 10.648707 26 6 0 0.404736 6.470714 11.656466 27 6 0 0.026976 7.010338 12.875368 28 6 0 0.186816 8.381656 13.105630 29 6 0 0.727016 9.202465 12.109746 30 6 0 1.099212 8.651822 10.893424 31 6 0 -0.200645 8.945174 14.367655 32 1 0 4.191351 5.667280 0.384500 33 1 0 5.990151 8.831013 2.411865 34 1 0 0.851942 6.506760 4.687169 35 1 0 -0.452249 10.489371 4.673817 36 1 0 3.746144 8.322971 6.708439 37 1 0 0.487614 4.682787 9.344746 38 1 0 0.289458 5.404033 11.499330 39 1 0 -0.385172 6.374562 13.650537 40 1 0 0.851423 10.264113 12.290382 41 1 0 1.518075 9.281157 10.117464 42 1 0 5.345092 8.139949 4.804995 43 1 0 5.602203 6.386234 4.927784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.209369 0.000000 3 F 5.961610 5.294687 0.000000 4 O 2.854542 4.931064 4.231785 0.000000 5 H 3.745372 5.098674 4.336006 0.977953 0.000000 6 N 7.612143 7.011862 4.036629 4.815695 4.105736 7 N 5.596482 5.992383 4.018939 2.743110 1.925315 8 N 5.649330 6.189501 2.981725 2.948550 2.508204 9 N 2.566287 5.586057 5.303677 4.211158 5.163876 10 N 9.355327 11.595948 12.207852 11.763900 12.728463 11 C 6.849049 6.502286 4.477049 4.013340 3.154470 12 C 6.916341 6.794861 3.015002 4.248435 3.757167 13 C 4.688460 6.143548 2.788759 2.416743 2.489247 14 C 3.360660 4.916057 2.989557 1.376055 1.905918 15 C 3.717588 3.692518 2.419399 2.488691 2.934761 16 C 3.603485 2.338426 3.606990 2.807406 3.151880 17 C 4.704169 1.342645 3.994778 4.134280 4.373444 18 C 5.615570 2.404749 3.562144 5.050108 5.326410 19 C 5.818555 3.585896 2.341098 4.869717 5.122472 20 C 5.120663 4.061449 1.350477 3.804653 4.061131 21 C 2.868765 4.866209 3.247069 2.400020 3.205560 22 C 1.742508 5.005395 4.661815 2.913218 3.869631 23 C 1.714535 5.990678 7.051000 4.523221 5.441124 24 C 2.542862 6.108952 6.627292 4.952424 5.916231 25 C 3.989482 7.098152 7.664068 6.409051 7.374587 26 C 4.706074 8.061584 9.010750 7.374536 8.331549 27 C 6.081305 9.112643 10.044773 8.708959 9.671063 28 C 6.767072 9.312778 9.914227 9.180365 10.145760 29 C 6.299623 8.503280 8.714155 8.433963 9.385686 30 C 4.982952 7.367618 7.506806 7.048836 7.999679 31 C 8.198085 10.557787 11.166430 10.608576 11.573524 32 H 7.361267 6.764573 5.440834 4.592215 3.648824 33 H 7.420980 7.282770 2.761812 4.940078 4.601738 34 H 3.021568 2.591920 4.485369 2.428962 2.780382 35 H 6.243055 2.669856 4.491286 6.024085 6.347728 36 H 3.734428 5.610753 3.031023 3.326970 4.057066 37 H 2.446273 6.588676 8.088172 5.294118 6.157702 38 H 4.433391 8.165957 9.364077 7.229644 8.159604 39 H 6.778480 9.925048 11.065477 9.500780 10.453153 40 H 7.123302 8.911531 8.841200 9.050146 9.981115 41 H 4.919251 6.871541 6.569778 6.601826 7.521046 42 H 5.274301 6.506124 2.259224 3.352454 3.524226 43 H 4.701796 6.971509 3.832193 2.599183 2.703842 6 7 8 9 10 6 N 0.000000 7 N 2.252262 0.000000 8 N 2.186718 1.354635 0.000000 9 N 8.182071 6.620852 6.150895 0.000000 10 N 15.678336 14.237875 13.682070 7.618473 0.000000 11 C 1.354760 1.321049 2.090537 7.811900 15.410722 12 C 1.322665 2.200081 1.340536 7.194561 14.602791 13 C 3.609808 2.432737 1.452931 4.912558 12.371574 14 C 4.480701 2.871037 2.438402 3.779577 11.382621 15 C 4.923908 3.735771 3.286437 3.584717 10.938853 16 C 5.546039 4.219082 4.204277 3.988332 11.055515 17 C 6.140860 5.177119 5.143761 4.762342 11.235596 18 C 6.415307 5.851145 5.517307 5.013697 11.062093 19 C 5.670443 5.358986 4.752748 4.980364 11.296560 20 C 4.764524 4.265863 3.537183 4.478838 11.387812 21 C 5.778526 4.332006 3.760723 2.408618 9.954231 22 C 7.084420 5.394001 5.047208 1.301519 8.877431 23 C 9.193633 7.255950 7.183667 2.306961 7.768317 24 C 9.300344 7.567149 7.257667 1.376971 6.865873 25 C 10.627007 8.980531 8.586987 2.459315 5.390116 26 C 11.805753 10.039939 9.744935 3.736999 4.831802 27 C 13.039182 11.342104 10.982192 4.876561 3.509241 28 C 13.212440 11.691227 11.194058 5.074567 2.595233 29 C 12.178919 10.804272 10.209714 4.229217 3.510317 30 C 10.852753 9.430859 8.869705 2.845685 4.833067 31 C 14.570704 13.097367 12.564746 6.476517 1.159829 32 H 2.150620 2.100290 3.131234 8.562837 16.160534 33 H 2.150373 3.228137 2.128998 7.342220 14.525590 34 H 5.853477 4.200652 4.460284 4.095800 11.168411 35 H 7.452493 6.933008 6.600209 5.441029 10.768990 36 H 6.027983 4.878592 4.035683 2.571689 9.727995 37 H 10.054318 8.034197 8.076669 3.349815 7.731214 38 H 11.849695 9.953488 9.787620 4.090982 5.633170 39 H 13.949382 12.179313 11.880793 5.839001 3.491164 40 H 12.494307 11.278839 10.588971 4.862156 3.493162 41 H 10.075860 8.806254 8.150751 2.479059 5.649411 42 H 3.933353 3.307611 2.068609 4.963050 12.161613 43 H 4.155039 2.793481 2.085102 5.134688 12.485834 11 12 13 14 15 11 C 0.000000 12 C 2.092402 0.000000 13 C 3.481030 2.537166 0.000000 14 C 4.056561 3.614645 1.517732 0.000000 15 C 4.658488 4.123210 2.692136 1.572144 0.000000 16 C 5.044141 5.041315 3.893818 2.590432 1.479117 17 C 5.771338 5.741538 4.991012 3.827746 2.451130 18 C 6.345627 5.883682 5.310165 4.373810 2.813160 19 C 5.827398 4.972500 4.517190 3.896112 2.435322 20 C 4.883381 3.910091 3.185519 2.687022 1.469477 21 C 5.477245 4.792813 2.598705 1.469044 1.584478 22 C 6.610922 6.177064 3.886056 2.620882 2.680308 23 C 8.506948 8.407998 6.088417 4.794242 4.887741 24 C 8.796774 8.381095 6.046819 4.836019 4.718166 25 C 10.195585 9.652366 7.330094 6.190610 5.945829 26 C 11.283954 10.869412 8.494667 7.334241 7.185835 27 C 12.574815 12.062404 9.704046 8.585309 8.352945 28 C 12.881483 12.172254 9.898026 8.852953 8.473944 29 C 11.948910 11.106237 8.925511 7.939517 7.459692 30 C 10.585115 9.802960 7.597897 6.570257 6.129673 31 C 14.277422 13.508932 11.259301 10.248002 9.828938 32 H 1.080217 3.136500 4.463225 4.872983 5.426623 33 H 3.150471 1.079569 2.876397 4.063674 4.431339 34 H 5.116105 5.457546 4.160617 2.759296 2.219318 35 H 7.404699 6.933739 6.349457 5.375755 3.807095 36 H 5.950235 4.890383 2.756601 2.177700 2.211782 37 H 9.280752 9.331963 7.031223 5.735373 5.865153 38 H 11.217602 10.981479 8.580590 7.388340 7.382689 39 H 13.427848 12.998035 10.609553 9.477173 9.302274 40 H 12.372567 11.387002 9.319456 8.419758 7.840176 41 H 9.907772 8.997835 6.902554 5.948686 5.400849 42 H 4.145636 2.666257 1.086341 2.176608 2.907379 43 H 3.904386 3.174895 1.092967 2.120460 3.562259 16 17 18 19 20 16 C 0.000000 17 C 1.346515 0.000000 18 C 2.412778 1.448526 0.000000 19 C 2.774993 2.382748 1.350860 0.000000 20 C 2.440298 2.729933 2.349744 1.336437 0.000000 21 C 2.639408 3.734446 4.059163 3.642822 2.645002 22 C 3.100103 4.137446 4.646000 4.582770 3.860481 23 C 4.748836 5.594501 6.316173 6.620627 6.126272 24 C 4.817244 5.538155 5.952093 6.135893 5.727895 25 C 6.053052 6.587990 6.807999 7.016435 6.770618 26 C 7.168624 7.704130 8.033926 8.338337 8.098224 27 C 8.356952 8.780547 8.975039 9.282042 9.144004 28 C 8.588394 8.893674 8.860442 9.089022 9.058258 29 C 7.691777 7.956214 7.774124 7.900526 7.900619 30 C 6.383693 6.753174 6.671670 6.774571 6.669693 31 C 9.944869 10.173780 10.054946 10.287593 10.331017 32 H 5.571829 6.224348 6.925920 6.563325 5.725405 33 H 5.522193 6.134173 6.030103 4.941707 3.929789 34 H 1.082042 2.111818 3.397743 3.856892 3.429630 35 H 3.307830 2.185082 1.088527 2.160049 3.326927 36 H 3.478694 4.387794 4.375609 3.699832 2.711375 37 H 5.577917 6.368604 7.177700 7.587812 7.136778 38 H 7.268410 7.894548 8.405236 8.762331 8.441799 39 H 9.241632 9.675260 9.940895 10.298242 10.151998 40 H 8.151574 8.312692 7.943877 7.995127 8.090644 41 H 5.792320 6.122467 5.886281 5.864501 5.779709 42 H 4.305597 5.247776 5.271261 4.269220 2.964657 43 H 4.680086 5.878843 6.294754 5.551888 4.220335 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889261 2.423872 0.000000 24 C 3.612281 2.217225 1.367385 0.000000 25 C 4.864042 3.588672 2.539839 1.475909 0.000000 26 C 6.093565 4.721398 3.029412 2.508520 1.400475 27 C 7.278977 5.973936 4.410702 3.779738 2.421920 28 C 7.450561 6.309415 5.210198 4.270661 2.794884 29 C 6.490807 5.521091 4.950572 3.765177 2.421876 30 C 5.131241 4.136215 3.768339 2.486024 1.399916 31 C 8.828742 7.727493 6.621536 5.706051 4.230288 32 H 6.302744 7.324385 9.050104 9.459983 10.887388 33 H 5.009682 6.461661 8.796932 8.608826 9.785067 34 H 2.960446 3.075998 4.312395 4.684167 6.012466 35 H 4.893809 5.287791 6.709237 6.257538 6.922445 36 H 1.085144 2.128834 4.479157 3.910785 4.947998 37 H 4.931984 3.482935 1.080088 2.211024 2.943541 38 H 6.288535 4.840843 2.738357 2.738060 2.162418 39 H 8.220214 6.865709 5.072316 4.653635 3.404644 40 H 6.951615 6.156822 5.889937 4.632698 3.404671 41 H 4.481646 3.742420 4.034248 2.678115 2.147164 42 H 2.758191 4.153795 6.487264 6.217043 7.368125 43 H 3.077969 4.113106 6.091008 6.147454 7.434335 26 27 28 29 30 26 C 0.000000 27 C 1.385504 0.000000 28 C 2.408166 1.399672 0.000000 29 C 2.787793 2.425212 1.399046 0.000000 30 C 2.412833 2.787878 2.408176 1.386065 0.000000 31 C 3.720213 2.454041 1.435404 2.454569 3.721017 32 H 11.918103 13.235091 13.609970 12.727158 11.353691 33 H 11.055791 12.180280 12.175271 11.040265 9.792356 34 H 6.983723 8.245045 8.650324 7.897915 6.571151 35 H 8.101938 8.921814 8.714719 7.638051 6.668367 36 H 6.251306 7.320261 7.320950 6.250020 4.962709 37 H 2.923628 4.253819 5.283593 5.303775 4.304149 38 H 1.084338 2.131336 3.384815 3.871969 3.401611 39 H 2.146980 1.083957 2.156970 3.407057 3.871819 40 H 3.871854 3.407194 2.156380 1.084068 2.147644 41 H 3.392144 3.871180 3.392711 2.145030 1.083339 42 H 8.610233 9.730843 9.775826 8.707179 7.440328 43 H 8.502703 9.728143 10.009260 9.125743 7.810165 31 32 33 34 35 31 C 0.000000 32 H 15.018750 0.000000 33 H 13.464023 4.165945 0.000000 34 H 10.038207 5.510839 6.081147 0.000000 35 H 9.819284 7.950712 7.026457 4.190737 0.000000 36 H 8.638742 6.873363 4.873831 3.969956 5.143877 37 H 6.623538 9.745404 9.774995 5.015240 7.511147 38 H 4.583357 11.782763 11.261621 6.923722 8.543910 39 H 2.675136 14.051070 13.152439 9.049303 9.875102 40 H 2.676099 13.192272 11.226995 8.480952 7.730612 41 H 4.596847 10.720873 8.920670 6.134257 5.913987 42 H 11.083684 5.194804 2.573080 4.782215 6.256689 43 H 11.372440 4.811323 3.529489 4.757878 7.318239 36 37 38 39 40 36 H 0.000000 37 H 5.551492 0.000000 38 H 6.589499 2.280722 0.000000 39 H 8.310041 4.707833 2.454535 0.000000 40 H 6.580694 6.321419 4.956001 4.302069 0.000000 41 H 4.183761 4.775348 4.295479 4.955124 2.476328 42 H 2.492636 7.493757 8.823763 10.686259 8.985331 43 H 3.219727 6.969240 8.507361 10.579944 9.582052 41 42 43 41 H 0.000000 42 H 6.646108 0.000000 43 H 7.210649 1.776710 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251647 0.0642808 0.0619069 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1760077041 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1418815022 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000541 0.000289 -0.000219 Rot= 1.000000 -0.000006 -0.000002 0.000015 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3273 1313. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3236 3111. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191436 A.U. after 7 cycles NFock= 7 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 0.000004131 -0.000000962 0.000007138 2 9 0.000016173 0.000006866 0.000002250 3 9 0.000016779 0.000008195 -0.000006140 4 8 -0.000005369 -0.000004756 -0.000002802 5 1 0.000000962 0.000003532 0.000010325 6 7 0.000002267 -0.000002200 0.000016439 7 7 0.000009182 0.000007889 -0.000024128 8 7 0.000009604 0.000019704 0.000024122 9 7 0.000009079 0.000005072 -0.000001856 10 7 0.000002747 0.000002674 0.000010663 11 6 -0.000010661 -0.000018915 -0.000019838 12 6 -0.000004063 0.000014775 -0.000016903 13 6 0.000023675 0.000003253 -0.000001027 14 6 -0.000015396 0.000007716 0.000018442 15 6 0.000001300 -0.000007282 -0.000032816 16 6 0.000012271 0.000004043 0.000004466 17 6 -0.000030776 -0.000014346 -0.000006349 18 6 -0.000000842 0.000001382 0.000007516 19 6 0.000010786 0.000009900 -0.000005153 20 6 -0.000032639 -0.000021964 0.000015016 21 6 0.000011118 0.000004203 0.000005719 22 6 0.000002047 0.000009843 -0.000008086 23 6 -0.000009856 -0.000010306 -0.000001200 24 6 0.000000630 -0.000008924 0.000003613 25 6 -0.000000248 -0.000010162 -0.000001973 26 6 -0.000004853 -0.000010142 0.000006781 27 6 -0.000002156 -0.000016910 0.000001503 28 6 0.000003912 0.000006846 0.000009154 29 6 0.000005372 0.000006940 -0.000011939 30 6 -0.000000361 0.000020414 0.000008165 31 6 -0.000009756 -0.000011236 -0.000024225 32 1 0.000001247 -0.000000026 0.000003791 33 1 -0.000000738 -0.000003732 0.000005636 34 1 0.000003411 0.000000698 0.000001601 35 1 -0.000005243 -0.000006155 -0.000002099 36 1 -0.000006008 -0.000002906 0.000000323 37 1 0.000002877 0.000003964 0.000000793 38 1 0.000000731 0.000004458 0.000001964 39 1 0.000002038 -0.000001576 -0.000003641 40 1 -0.000001543 -0.000001965 -0.000001787 41 1 -0.000003816 -0.000001422 0.000004293 42 1 0.000001289 -0.000004179 0.000001723 43 1 -0.000009305 0.000007698 0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032816 RMS 0.000010335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020292 RMS 0.000005607 Search for a local minimum. Step number 16 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is 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= -5.39D-08 DEPred=-5.27D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.12D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00158 0.00333 0.00931 0.01087 0.01118 Eigenvalues --- 0.01262 0.01452 0.01520 0.01689 0.01788 Eigenvalues --- 0.01819 0.01854 0.01925 0.02057 0.02083 Eigenvalues --- 0.02099 0.02133 0.02158 0.02159 0.02187 Eigenvalues --- 0.02187 0.02213 0.02215 0.02217 0.02256 Eigenvalues --- 0.02337 0.02381 0.02426 0.02472 0.02496 Eigenvalues --- 0.02536 0.02681 0.02908 0.03014 0.03996 Eigenvalues --- 0.04271 0.04599 0.05161 0.05750 0.06559 Eigenvalues --- 0.07528 0.08829 0.09194 0.10456 0.12125 Eigenvalues --- 0.12931 0.15530 0.15858 0.15968 0.15999 Eigenvalues --- 0.16001 0.16004 0.16007 0.16051 0.16342 Eigenvalues --- 0.16823 0.17412 0.17930 0.20380 0.20938 Eigenvalues --- 0.21988 0.22728 0.22871 0.23305 0.23529 Eigenvalues --- 0.23751 0.24076 0.24402 0.24604 0.24848 Eigenvalues --- 0.24969 0.25002 0.25620 0.25835 0.26566 Eigenvalues --- 0.28444 0.30257 0.30566 0.31287 0.32174 Eigenvalues --- 0.32876 0.33357 0.34466 0.34697 0.34983 Eigenvalues --- 0.35063 0.35123 0.35276 0.35328 0.35391 Eigenvalues --- 0.35405 0.35432 0.35573 0.35678 0.35772 Eigenvalues --- 0.35953 0.35962 0.36790 0.38844 0.40559 Eigenvalues --- 0.41958 0.42545 0.44248 0.45774 0.46498 Eigenvalues --- 0.46970 0.47513 0.48021 0.48803 0.49291 Eigenvalues --- 0.50378 0.50990 0.51363 0.52458 0.54281 Eigenvalues --- 0.54906 0.56410 0.57205 0.58485 0.60243 Eigenvalues --- 0.63981 0.65386 1.29137 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-4.37757509D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.17248 0.11419 -0.28667 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00045619 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29286 0.00001 -0.00004 0.00003 -0.00000 3.29286 R2 3.24000 -0.00000 0.00002 -0.00001 0.00001 3.24001 R3 2.53723 -0.00002 0.00001 -0.00004 -0.00003 2.53720 R4 2.55203 0.00002 -0.00000 0.00005 0.00004 2.55207 R5 1.84806 -0.00001 0.00005 -0.00003 0.00002 1.84808 R6 2.60037 0.00000 -0.00005 0.00003 -0.00002 2.60035 R7 2.56013 0.00000 -0.00003 0.00002 -0.00002 2.56011 R8 2.49947 0.00000 -0.00002 -0.00000 -0.00002 2.49945 R9 2.55989 0.00002 0.00001 0.00002 0.00004 2.55993 R10 2.49642 -0.00000 0.00002 -0.00001 0.00000 2.49642 R11 2.53325 0.00000 0.00002 0.00001 0.00003 2.53327 R12 2.74564 0.00001 -0.00001 0.00001 0.00000 2.74564 R13 2.45951 0.00000 -0.00000 0.00000 -0.00000 2.45951 R14 2.60210 0.00001 -0.00002 0.00003 0.00001 2.60211 R15 2.19176 0.00001 -0.00001 0.00001 0.00000 2.19176 R16 2.04131 -0.00000 0.00001 -0.00001 0.00000 2.04132 R17 2.04009 -0.00000 0.00000 -0.00001 -0.00000 2.04008 R18 2.86810 0.00002 -0.00001 0.00005 0.00004 2.86814 R19 2.05289 -0.00000 0.00000 -0.00001 -0.00001 2.05288 R20 2.06541 -0.00001 0.00002 -0.00003 -0.00001 2.06540 R21 2.97092 -0.00001 0.00011 -0.00008 0.00002 2.97094 R22 2.77609 -0.00001 -0.00001 -0.00001 -0.00002 2.77607 R23 2.79513 -0.00001 0.00000 -0.00002 -0.00001 2.79511 R24 2.77691 -0.00001 -0.00002 -0.00002 -0.00004 2.77687 R25 2.99423 0.00001 -0.00001 0.00005 0.00005 2.99428 R26 2.54454 0.00001 0.00001 0.00001 0.00002 2.54456 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 0.00000 -0.00003 0.00003 -0.00001 2.73731 R29 2.55275 0.00001 0.00001 0.00000 0.00001 2.55276 R30 2.05702 -0.00000 0.00001 -0.00000 0.00001 2.05702 R31 2.52550 0.00000 0.00002 -0.00002 0.00000 2.52550 R32 2.79151 -0.00000 -0.00000 0.00000 -0.00000 2.79151 R33 2.05062 -0.00001 0.00001 -0.00002 -0.00001 2.05062 R34 2.58398 0.00000 0.00000 -0.00000 0.00000 2.58398 R35 2.04107 -0.00000 0.00001 -0.00001 -0.00000 2.04107 R36 2.78906 0.00000 -0.00000 -0.00000 -0.00000 2.78906 R37 2.64651 0.00001 -0.00001 0.00001 0.00001 2.64652 R38 2.64546 0.00002 -0.00001 0.00003 0.00003 2.64548 R39 2.61822 -0.00001 -0.00001 -0.00001 -0.00002 2.61820 R40 2.04910 -0.00001 0.00001 -0.00002 -0.00000 2.04910 R41 2.64500 0.00001 -0.00000 0.00002 0.00002 2.64501 R42 2.04838 -0.00000 0.00001 -0.00001 0.00000 2.04838 R43 2.64381 0.00001 -0.00001 0.00002 0.00001 2.64382 R44 2.71252 -0.00001 0.00001 -0.00003 -0.00002 2.71250 R45 2.61928 -0.00001 0.00000 -0.00002 -0.00002 2.61926 R46 2.04859 -0.00000 0.00001 -0.00001 0.00000 2.04860 R47 2.04721 -0.00000 0.00000 -0.00001 -0.00001 2.04721 A1 1.55392 0.00001 0.00000 0.00001 0.00002 1.55394 A2 1.86583 -0.00000 0.00002 -0.00001 0.00001 1.86585 A3 1.79401 0.00001 0.00003 0.00003 0.00006 1.79407 A4 1.79340 0.00002 0.00000 0.00005 0.00006 1.79345 A5 1.90995 -0.00002 -0.00001 -0.00004 -0.00005 1.90990 A6 2.09556 0.00001 -0.00000 -0.00001 -0.00001 2.09555 A7 2.27742 0.00001 0.00001 0.00005 0.00005 2.27747 A8 1.94977 -0.00000 0.00001 -0.00001 0.00000 1.94977 A9 2.00079 -0.00002 -0.00001 -0.00005 -0.00006 2.00073 A10 2.15855 0.00001 0.00000 0.00004 0.00005 2.15859 A11 2.12384 0.00001 0.00001 0.00000 0.00002 2.12386 A12 1.92659 0.00000 -0.00001 0.00001 -0.00001 1.92659 A13 2.21242 0.00001 -0.00003 0.00004 0.00002 2.21243 A14 2.14417 -0.00001 0.00004 -0.00005 -0.00001 2.14416 A15 1.92539 0.00001 -0.00000 0.00002 0.00001 1.92540 A16 1.88912 -0.00000 -0.00001 0.00002 0.00002 1.88914 A17 1.90509 0.00000 -0.00002 0.00002 0.00000 1.90509 A18 1.96089 -0.00000 -0.00000 0.00001 0.00001 1.96090 A19 1.87643 -0.00001 0.00002 -0.00006 -0.00004 1.87639 A20 1.90636 0.00000 0.00001 -0.00001 0.00000 1.90636 A21 1.97523 0.00001 0.00002 -0.00001 0.00001 1.97524 A22 2.00710 -0.00001 -0.00002 -0.00001 -0.00003 2.00706 A23 2.00708 -0.00001 -0.00000 -0.00001 -0.00001 2.00707 A24 2.11542 -0.00000 -0.00001 0.00001 -0.00000 2.11542 A25 2.11054 -0.00000 0.00002 -0.00000 0.00001 2.11055 A26 2.02749 -0.00000 -0.00005 0.00004 -0.00001 2.02748 A27 2.16561 0.00000 0.00002 0.00001 0.00004 2.16565 A28 1.94968 -0.00000 0.00003 -0.00001 0.00002 1.94970 A29 2.07589 -0.00000 0.00004 -0.00003 0.00001 2.07590 A30 2.09384 0.00000 -0.00004 -0.00002 -0.00006 2.09378 A31 2.09889 0.00000 -0.00004 0.00003 -0.00002 2.09888 A32 2.08228 -0.00000 0.00003 -0.00003 0.00000 2.08228 A33 2.10189 0.00000 0.00001 0.00000 0.00001 2.10190 A34 2.10868 0.00001 -0.00001 0.00004 0.00003 2.10871 A35 2.07580 -0.00000 -0.00003 0.00001 -0.00002 2.07578 A36 2.08251 -0.00001 0.00005 -0.00005 -0.00000 2.08251 A37 2.03566 0.00000 0.00004 -0.00001 0.00003 2.03570 A38 2.06344 -0.00001 -0.00001 -0.00003 -0.00004 2.06340 A39 2.16896 0.00000 -0.00002 0.00004 0.00002 2.16898 A40 2.12834 -0.00001 -0.00004 -0.00001 -0.00005 2.12829 A41 2.06149 -0.00000 0.00001 -0.00001 -0.00000 2.06149 A42 2.11566 -0.00001 -0.00002 0.00000 -0.00002 2.11564 A43 2.10073 0.00001 0.00002 0.00001 0.00003 2.10076 A44 2.19279 -0.00000 0.00000 -0.00002 -0.00002 2.19277 A45 2.02776 0.00000 0.00000 0.00002 0.00002 2.02779 A46 2.13200 -0.00000 0.00005 -0.00001 0.00003 2.13203 A47 1.92846 0.00000 -0.00002 0.00004 0.00002 1.92848 A48 1.94513 -0.00000 -0.00004 0.00001 -0.00003 1.94510 A49 1.99225 -0.00000 0.00000 -0.00001 -0.00001 1.99224 A50 2.19561 -0.00000 0.00002 -0.00002 0.00000 2.19561 A51 2.09522 0.00001 -0.00002 0.00003 0.00001 2.09523 A52 1.93194 -0.00001 -0.00001 -0.00001 -0.00002 1.93192 A53 2.10258 0.00001 0.00000 0.00003 0.00003 2.10261 A54 2.24861 -0.00000 0.00001 -0.00002 -0.00001 2.24860 A55 1.99685 0.00000 -0.00000 0.00001 0.00001 1.99686 A56 2.07788 0.00000 -0.00000 0.00001 0.00000 2.07788 A57 2.20842 -0.00001 0.00001 -0.00002 -0.00001 2.20840 A58 2.11861 -0.00001 0.00001 -0.00002 -0.00001 2.11860 A59 2.08773 0.00000 -0.00000 0.00000 0.00000 2.08773 A60 2.07685 0.00000 -0.00000 0.00001 0.00001 2.07686 A61 2.10765 -0.00000 0.00000 -0.00001 -0.00000 2.10765 A62 2.10215 0.00000 -0.00001 0.00001 -0.00000 2.10215 A63 2.07332 -0.00000 0.00001 -0.00001 0.00000 2.07332 A64 2.08884 -0.00000 0.00001 -0.00001 -0.00000 2.08884 A65 2.09944 -0.00000 0.00001 -0.00001 0.00000 2.09945 A66 2.09489 0.00000 -0.00002 0.00002 -0.00000 2.09488 A67 2.09647 0.00001 -0.00002 0.00003 0.00000 2.09647 A68 2.09260 -0.00001 0.00001 -0.00002 -0.00000 2.09260 A69 2.09411 -0.00000 0.00001 -0.00001 0.00000 2.09411 A70 2.08894 -0.00000 0.00002 -0.00002 0.00001 2.08894 A71 2.09469 0.00000 -0.00002 0.00001 -0.00001 2.09469 A72 2.09955 0.00000 -0.00000 0.00000 0.00000 2.09956 A73 2.10759 -0.00000 -0.00001 -0.00000 -0.00001 2.10758 A74 2.07936 0.00000 -0.00001 0.00001 0.00000 2.07936 A75 2.09623 -0.00000 0.00002 -0.00001 0.00001 2.09624 A76 3.14133 0.00000 -0.00004 0.00004 0.00000 3.14134 A77 3.14138 0.00001 -0.00002 0.00054 0.00051 3.14190 D1 0.00721 0.00000 0.00001 0.00008 0.00008 0.00730 D2 3.13341 0.00000 0.00004 0.00003 0.00007 3.13348 D3 -0.00825 -0.00000 -0.00001 -0.00009 -0.00010 -0.00835 D4 3.12250 -0.00000 0.00002 -0.00004 -0.00002 3.12247 D5 -0.85018 -0.00000 0.00020 -0.00005 0.00015 -0.85003 D6 1.68445 -0.00000 0.00018 -0.00006 0.00012 1.68457 D7 2.90713 0.00000 0.00014 -0.00002 0.00013 2.90726 D8 -0.00804 -0.00000 -0.00003 0.00006 0.00002 -0.00801 D9 3.13426 -0.00000 0.00001 0.00000 0.00001 3.13427 D10 0.00712 0.00000 0.00005 -0.00007 -0.00002 0.00711 D11 -3.13124 -0.00000 0.00001 -0.00007 -0.00006 -3.13130 D12 -0.00070 0.00000 0.00003 -0.00003 0.00000 -0.00070 D13 3.11913 0.00000 -0.00020 0.00012 -0.00007 3.11906 D14 0.00553 0.00000 0.00000 -0.00002 -0.00002 0.00551 D15 -3.13675 -0.00000 -0.00004 0.00003 -0.00000 -3.13675 D16 -0.00429 -0.00000 -0.00006 0.00007 0.00001 -0.00428 D17 3.13423 0.00000 -0.00002 0.00006 0.00005 3.13427 D18 -3.12113 -0.00000 0.00020 -0.00010 0.00010 -3.12103 D19 0.01739 0.00000 0.00024 -0.00011 0.00014 0.01753 D20 -0.84083 -0.00000 -0.00017 -0.00011 -0.00027 -0.84110 D21 -2.99274 -0.00000 -0.00016 -0.00014 -0.00030 -2.99304 D22 1.21728 -0.00000 -0.00015 -0.00016 -0.00031 1.21697 D23 2.27379 -0.00000 -0.00045 0.00008 -0.00037 2.27342 D24 0.12187 -0.00000 -0.00044 0.00004 -0.00040 0.12147 D25 -1.95129 -0.00000 -0.00043 0.00003 -0.00041 -1.95170 D26 -0.00401 -0.00000 -0.00000 -0.00004 -0.00005 -0.00406 D27 -3.13118 -0.00000 -0.00003 -0.00000 -0.00004 -3.13122 D28 -0.00263 -0.00000 -0.00000 -0.00003 -0.00003 -0.00266 D29 -3.13505 -0.00000 -0.00001 -0.00001 -0.00002 -3.13507 D30 1.17305 0.00000 -0.00005 0.00008 0.00003 1.17308 D31 -1.31955 0.00000 -0.00003 0.00010 0.00007 -1.31948 D32 -2.62484 -0.00000 0.00000 0.00004 0.00004 -2.62480 D33 -3.00057 0.00000 -0.00007 0.00013 0.00006 -3.00051 D34 0.79002 0.00001 -0.00004 0.00014 0.00011 0.79012 D35 -0.51528 0.00000 -0.00001 0.00009 0.00008 -0.51520 D36 -0.90261 -0.00000 -0.00005 0.00009 0.00004 -0.90257 D37 2.88798 0.00000 -0.00002 0.00010 0.00009 2.88806 D38 1.58268 -0.00000 0.00001 0.00005 0.00006 1.58274 D39 -0.03394 -0.00000 -0.00007 0.00006 -0.00001 -0.03395 D40 -2.58382 -0.00000 -0.00007 -0.00003 -0.00010 -2.58392 D41 2.44773 0.00000 -0.00008 0.00005 -0.00004 2.44769 D42 -0.10216 -0.00000 -0.00009 -0.00004 -0.00013 -0.10229 D43 0.07922 0.00000 0.00012 -0.00005 0.00007 0.07930 D44 2.67335 0.00000 0.00004 -0.00003 0.00001 2.67336 D45 -2.39497 0.00000 0.00006 -0.00001 0.00005 -2.39492 D46 0.19915 0.00000 -0.00002 0.00001 -0.00001 0.19914 D47 -2.89164 -0.00000 0.00003 -0.00009 -0.00005 -2.89170 D48 0.26678 -0.00000 0.00001 -0.00004 -0.00004 0.26674 D49 -0.27048 0.00000 0.00004 -0.00000 0.00004 -0.27044 D50 2.88794 0.00000 0.00001 0.00004 0.00005 2.88800 D51 2.28754 0.00000 0.00006 -0.00009 -0.00003 2.28751 D52 -0.83723 0.00000 0.00004 -0.00005 -0.00002 -0.83724 D53 0.05073 0.00000 -0.00006 0.00005 -0.00000 0.05073 D54 3.08314 0.00000 0.00000 0.00008 0.00008 3.08323 D55 -2.52182 -0.00000 -0.00004 -0.00005 -0.00008 -2.52190 D56 0.51060 0.00000 0.00002 -0.00002 -0.00000 0.51060 D57 1.21009 -0.00000 -0.00009 0.00005 -0.00004 1.21005 D58 -2.04068 0.00000 -0.00003 0.00007 0.00004 -2.04063 D59 -0.22686 0.00000 -0.00010 0.00011 0.00000 -0.22686 D60 -2.56750 -0.00000 -0.00007 0.00007 -0.00001 -2.56751 D61 2.28251 0.00000 -0.00005 0.00001 -0.00004 2.28247 D62 -0.05813 -0.00000 -0.00002 -0.00003 -0.00005 -0.05818 D63 3.13139 -0.00000 -0.00002 -0.00001 -0.00003 3.13136 D64 -0.20464 -0.00000 0.00001 -0.00003 -0.00001 -0.20465 D65 -0.02722 -0.00000 0.00001 -0.00005 -0.00004 -0.02726 D66 2.91993 -0.00000 0.00004 -0.00007 -0.00003 2.91991 D67 -2.84015 0.00000 -0.00009 0.00008 -0.00001 -2.84017 D68 0.47938 -0.00000 -0.00014 0.00005 -0.00009 0.47929 D69 0.49219 0.00000 -0.00012 0.00009 -0.00003 0.49216 D70 -2.47146 -0.00000 -0.00017 0.00006 -0.00011 -2.47157 D71 -0.25769 -0.00000 0.00019 -0.00013 0.00006 -0.25762 D72 2.69405 -0.00000 0.00025 -0.00011 0.00014 2.69419 D73 2.77554 0.00000 -0.00007 0.00012 0.00004 2.77558 D74 -0.25344 0.00000 -0.00014 0.00009 -0.00005 -0.25349 D75 -0.06526 0.00000 -0.00032 -0.00010 -0.00042 -0.06567 D76 3.06011 -0.00000 -0.00028 -0.00015 -0.00043 3.05968 D77 1.26809 -0.00001 -0.00023 -0.00018 -0.00040 1.26769 D78 -1.88973 -0.00001 -0.00019 -0.00022 -0.00041 -1.89014 D79 -2.68109 -0.00000 -0.00025 -0.00012 -0.00037 -2.68146 D80 0.44427 -0.00000 -0.00022 -0.00017 -0.00038 0.44389 D81 0.00801 0.00000 0.00001 0.00008 0.00009 0.00810 D82 3.13963 0.00000 0.00002 0.00006 0.00008 3.13970 D83 -3.12158 0.00000 -0.00002 0.00003 0.00001 -3.12158 D84 0.01003 -0.00000 -0.00001 0.00000 -0.00001 0.01003 D85 -2.95294 -0.00000 -0.00005 -0.00007 -0.00011 -2.95306 D86 0.18905 -0.00000 -0.00004 -0.00007 -0.00011 0.18894 D87 0.19904 -0.00000 -0.00005 -0.00004 -0.00010 0.19894 D88 -2.94215 -0.00000 -0.00005 -0.00005 -0.00009 -2.94225 D89 -3.13235 -0.00000 0.00001 -0.00001 0.00000 -3.13235 D90 0.02169 -0.00000 0.00001 -0.00002 -0.00000 0.02169 D91 0.00884 -0.00000 -0.00000 -0.00000 -0.00001 0.00884 D92 -3.12029 -0.00000 0.00000 -0.00001 -0.00001 -3.12030 D93 3.13433 0.00000 -0.00001 0.00001 -0.00000 3.13433 D94 -0.00623 0.00000 -0.00002 0.00001 -0.00000 -0.00624 D95 -0.00687 0.00000 -0.00000 0.00001 0.00001 -0.00687 D96 3.13575 0.00000 -0.00001 0.00001 0.00000 3.13575 D97 -0.00479 0.00000 0.00000 0.00001 0.00001 -0.00478 D98 -3.14011 -0.00000 0.00000 -0.00001 -0.00000 -3.14011 D99 3.12455 0.00000 -0.00000 0.00001 0.00001 3.12456 D100 -0.01077 0.00000 -0.00000 0.00000 -0.00000 -0.01077 D101 -0.00133 -0.00000 -0.00000 -0.00001 -0.00001 -0.00134 D102 -3.13953 -0.00000 -0.00001 -0.00003 -0.00003 -3.13957 D103 3.13400 0.00000 -0.00000 0.00000 0.00000 3.13400 D104 -0.00420 -0.00000 -0.00000 -0.00001 -0.00002 -0.00422 D105 0.00327 0.00000 0.00000 0.00001 0.00001 0.00328 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14003 D107 3.14147 0.00000 0.00000 0.00003 0.00003 3.14150 D108 -0.00183 0.00000 0.00000 0.00002 0.00002 -0.00181 D109 0.00089 -0.00000 0.00000 -0.00001 -0.00001 0.00088 D110 3.14144 -0.00000 0.00001 -0.00001 -0.00001 3.14144 D111 -3.13899 0.00000 0.00000 -0.00000 0.00000 -3.13898 D112 0.00157 -0.00000 0.00001 -0.00000 0.00001 0.00157 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002080 0.000006 NO RMS Displacement 0.000456 0.000004 NO Predicted change in Energy=-2.081634D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.703964 5.252916 7.300368 2 9 0 -1.095042 8.019543 3.887857 3 9 0 3.921492 9.708114 4.018091 4 8 0 3.114407 5.637830 4.848703 5 1 0 3.290840 5.419378 3.911921 6 7 0 5.238560 7.464319 0.931758 7 7 0 4.372941 6.037498 2.444152 8 7 0 4.967903 7.082562 3.067813 9 7 0 2.058993 7.509107 8.470550 10 7 0 -0.512885 9.399874 15.388009 11 6 0 4.559217 6.315910 1.166278 12 6 0 5.473004 7.920123 2.151058 13 6 0 4.956351 7.167136 4.518236 14 6 0 3.555052 6.925927 5.049042 15 6 0 2.442925 8.032268 4.944840 16 6 0 1.083362 7.560309 4.603362 17 6 0 0.139289 8.436923 4.211698 18 6 0 0.379915 9.856479 4.370372 19 6 0 1.668740 10.259762 4.336787 20 6 0 2.682750 9.397603 4.457348 21 6 0 3.104390 7.548526 6.300976 22 6 0 2.323560 6.880372 7.362107 23 6 0 1.048427 5.473914 8.869149 24 6 0 1.335930 6.724650 9.341109 25 6 0 0.939896 7.282755 10.648770 26 6 0 0.404462 6.470760 11.656397 27 6 0 0.026900 7.010283 12.875395 28 6 0 0.187169 8.381521 13.105892 29 6 0 0.727612 9.202337 12.110139 30 6 0 1.099607 8.651803 10.893720 31 6 0 -0.200122 8.944936 14.368002 32 1 0 4.192121 5.666824 0.384743 33 1 0 5.989750 8.831370 2.411950 34 1 0 0.851976 6.506601 4.686847 35 1 0 -0.452648 10.489072 4.672967 36 1 0 3.745727 8.323266 6.708402 37 1 0 0.486889 4.683152 9.344499 38 1 0 0.288843 5.404146 11.499070 39 1 0 -0.385436 6.374503 13.650462 40 1 0 0.852349 10.263917 12.290966 41 1 0 1.518650 9.281138 10.117861 42 1 0 5.345016 8.140132 4.805202 43 1 0 5.602155 6.386438 4.928129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.209020 0.000000 3 F 5.961507 5.294700 0.000000 4 O 2.854500 4.931048 4.231845 0.000000 5 H 3.745325 5.098764 4.336156 0.977962 0.000000 6 N 7.612021 7.011512 4.036674 4.815657 4.105700 7 N 5.596592 5.992630 4.019267 2.743266 1.925451 8 N 5.649374 6.189483 2.981866 2.948604 2.508234 9 N 2.566275 5.586551 5.303671 4.211098 5.163866 10 N 9.355299 11.597315 12.207938 11.763809 12.728443 11 C 6.849050 6.502307 4.477340 4.013417 3.154537 12 C 6.916289 6.794526 3.014948 4.248427 3.757154 13 C 4.688552 6.143560 2.788843 2.416763 2.489217 14 C 3.360649 4.916067 2.989599 1.376044 1.905923 15 C 3.717442 3.692504 2.419397 2.488667 2.934805 16 C 3.603201 2.338436 3.607020 2.807359 3.151926 17 C 4.703827 1.342628 3.994806 4.134250 4.373525 18 C 5.615227 2.404715 3.562146 5.050074 5.326493 19 C 5.818295 3.585890 2.341106 4.869729 5.122601 20 C 5.120470 4.061413 1.350499 3.804652 4.061223 21 C 2.868764 4.866234 3.247005 2.399991 3.205560 22 C 1.742505 5.005494 4.661755 2.913168 3.869614 23 C 1.714539 5.990656 7.050937 4.523177 5.441094 24 C 2.542848 6.109364 6.627270 4.952360 5.916205 25 C 3.989467 7.098858 7.664085 6.408983 7.374568 26 C 4.706043 8.062100 9.010754 7.374434 8.331476 27 C 6.081267 9.113353 10.044798 8.708852 9.670995 28 C 6.767048 9.313821 9.914290 9.180290 10.145746 29 C 6.299611 8.504528 8.714237 8.433917 9.385718 30 C 4.982957 7.368742 7.506870 7.048807 7.999724 31 C 8.198049 10.558915 11.166504 10.608492 11.573505 32 H 7.361258 6.764702 5.441184 4.592303 3.648907 33 H 7.420912 7.282283 2.761532 4.940047 4.601709 34 H 3.021275 2.591960 4.485404 2.428900 2.780400 35 H 6.242720 2.669764 4.491309 6.024061 6.347810 36 H 3.734471 5.610772 3.030919 3.326952 4.057067 37 H 2.446298 6.588547 8.088100 5.294095 6.157684 38 H 4.433344 8.166150 9.364044 7.229509 8.159476 39 H 6.778439 9.925631 11.065494 9.500660 10.453059 40 H 7.123303 8.913012 8.841325 9.050130 9.981192 41 H 4.919266 6.872842 6.569867 6.601830 7.521139 42 H 5.274384 6.506182 2.259321 3.352465 3.524215 43 H 4.701944 6.971487 3.832274 2.599156 2.703712 6 7 8 9 10 6 N 0.000000 7 N 2.252210 0.000000 8 N 2.186716 1.354655 0.000000 9 N 8.181995 6.620986 6.150875 0.000000 10 N 15.678287 14.237988 13.681966 7.618451 0.000000 11 C 1.354751 1.321050 2.090601 7.811992 15.410862 12 C 1.322654 2.200073 1.340551 7.194469 14.602651 13 C 3.609818 2.432749 1.452932 4.912475 12.371323 14 C 4.480636 2.871185 2.438432 3.779551 11.382564 15 C 4.923715 3.735975 3.286440 3.584931 10.939239 16 C 5.545770 4.219297 4.204261 3.988687 11.056248 17 C 6.140565 5.177380 5.143761 4.762764 11.236660 18 C 6.415055 5.851427 5.517329 5.014072 11.063178 19 C 5.670303 5.359317 4.752828 4.980602 11.297274 20 C 4.764403 4.266146 3.537251 4.478982 11.388215 21 C 5.778432 4.332149 3.760737 2.408622 9.954212 22 C 7.084322 5.394134 5.047216 1.301518 8.877410 23 C 9.193536 7.256074 7.183700 2.306975 7.768294 24 C 9.300259 7.567273 7.257656 1.376977 6.865854 25 C 10.626938 8.980658 8.586957 2.459321 5.390097 26 C 11.805658 10.040020 9.744900 3.737012 4.831787 27 C 13.039096 11.342187 10.982140 4.876565 3.509237 28 C 13.212394 11.691356 11.194004 5.074566 2.595222 29 C 12.178899 10.804440 10.209661 4.229210 3.510311 30 C 10.852729 9.431039 8.869670 2.845686 4.833051 31 C 14.570661 13.097492 12.564681 6.476508 1.159829 32 H 2.150639 2.100301 3.131296 8.562974 16.160778 33 H 2.150369 3.228131 2.129005 7.342062 14.525343 34 H 5.853208 4.200825 4.460253 4.096134 11.169098 35 H 7.452222 6.933284 6.600243 5.441523 10.770428 36 H 6.027932 4.878725 4.035709 2.571593 9.727818 37 H 10.054227 8.034329 8.076722 3.349824 7.731173 38 H 11.849561 9.953518 9.787582 4.090993 5.633157 39 H 13.949282 12.179371 11.880742 5.839011 3.491158 40 H 12.494327 11.279048 10.588926 4.862155 3.493152 41 H 10.075865 8.806474 8.150721 2.479052 5.649398 42 H 3.933399 3.307651 2.068620 4.962954 12.161322 43 H 4.155119 2.793361 2.085099 5.134503 12.485335 11 12 13 14 15 11 C 0.000000 12 C 2.092438 0.000000 13 C 3.481080 2.537213 0.000000 14 C 4.056640 3.614593 1.517754 0.000000 15 C 4.658552 4.123005 2.692166 1.572156 0.000000 16 C 5.044169 5.041053 3.893826 2.590429 1.479110 17 C 5.771399 5.741240 4.991033 3.827752 2.451118 18 C 6.345740 5.883400 5.310198 4.373811 2.813142 19 C 5.827603 4.972298 4.517261 3.896143 2.435327 20 C 4.883554 3.909915 3.185585 2.687042 1.469456 21 C 5.477315 4.792727 2.598727 1.469035 1.584502 22 C 6.610981 6.176983 3.886055 2.620862 2.680354 23 C 8.506987 8.407947 6.088458 4.794239 4.887740 24 C 8.796846 8.381012 6.046763 4.835995 4.718314 25 C 10.195682 9.652276 7.329989 6.190583 5.946065 26 C 11.283996 10.869326 8.494585 7.334203 7.186003 27 C 12.574874 12.062308 9.703927 8.585264 8.353163 28 C 12.881612 12.172154 9.897861 8.852921 8.474265 29 C 11.949090 11.106130 8.925317 7.939493 7.460085 30 C 10.585292 9.802861 7.597730 6.570244 6.130049 31 C 14.277556 13.508824 11.259116 10.247963 9.829275 32 H 1.080217 3.136541 4.463266 4.873078 5.426740 33 H 3.150502 1.079566 2.876462 4.063586 4.431035 34 H 5.116093 5.457305 4.160605 2.759282 2.219311 35 H 7.404792 6.933460 6.349525 5.375788 3.807117 36 H 5.950326 4.890337 2.756643 2.177703 2.211814 37 H 9.280789 9.331930 7.031293 5.735382 5.865122 38 H 11.217575 10.981393 8.580548 7.388287 7.382752 39 H 13.427876 12.997944 10.609453 9.477126 9.302454 40 H 12.372805 11.386903 9.319239 8.419753 7.840648 41 H 9.908000 8.997735 6.902362 5.948687 5.401306 42 H 4.145725 2.666321 1.086339 2.176631 2.907450 43 H 3.904384 3.175058 1.092961 2.120448 3.562270 16 17 18 19 20 16 C 0.000000 17 C 1.346523 0.000000 18 C 2.412782 1.448523 0.000000 19 C 2.775027 2.382774 1.350865 0.000000 20 C 2.440289 2.729917 2.349720 1.336439 0.000000 21 C 2.639430 3.734455 4.059143 3.642791 2.644963 22 C 3.100175 4.137508 4.646015 4.582754 3.860453 23 C 4.748811 5.594444 6.316073 6.620531 6.126201 24 C 4.817506 5.538473 5.952356 6.136042 5.727977 25 C 6.053477 6.588548 6.808518 7.016760 6.770807 26 C 7.168914 7.704521 8.034292 8.338562 8.098352 27 C 8.357343 8.781092 8.975570 9.282380 9.144198 28 C 8.588979 8.894495 8.861261 9.089556 9.058568 29 C 7.692498 7.957220 7.775139 7.901194 7.901007 30 C 6.384374 6.754095 6.672575 6.775161 6.670040 31 C 9.945488 10.174664 10.055842 10.288182 10.331357 32 H 5.571931 6.224507 6.926137 6.563626 5.725646 33 H 5.521824 6.133725 6.029637 4.941299 3.929444 34 H 1.082040 2.111831 3.397747 3.856924 3.429620 35 H 3.307843 2.185057 1.088530 2.160066 3.326938 36 H 3.478719 4.387806 4.375593 3.699790 2.711340 37 H 5.577830 6.368458 7.177513 7.587656 7.136672 38 H 7.268500 7.894675 8.405349 8.762386 8.441821 39 H 9.241943 9.675700 9.941327 10.298515 10.152154 40 H 8.152430 8.313900 7.945125 7.995966 8.091133 41 H 5.793136 6.123569 5.887390 5.865240 5.780147 42 H 4.305651 5.247849 5.271352 4.269338 2.964776 43 H 4.680057 5.878832 6.294765 5.551943 4.220388 21 22 23 24 25 21 C 0.000000 22 C 1.477202 0.000000 23 C 3.889282 2.423894 0.000000 24 C 3.612289 2.217230 1.367386 0.000000 25 C 4.864051 3.588676 2.539830 1.475908 0.000000 26 C 6.093581 4.721403 3.029380 2.508516 1.400477 27 C 7.278986 5.973932 4.410663 3.779726 2.421912 28 C 7.450566 6.309412 5.210175 4.270651 2.794875 29 C 6.490805 5.521085 4.950563 3.765171 2.421871 30 C 5.131245 4.136220 3.768353 2.486035 1.399929 31 C 8.828742 7.727481 6.621499 5.706031 4.230269 32 H 6.302839 7.324468 9.050148 9.460091 10.887537 33 H 5.009543 6.461533 8.796853 8.608691 9.784910 34 H 2.960471 3.076082 4.312388 4.684433 6.012876 35 H 4.893848 5.287866 6.709172 6.257910 6.923141 36 H 1.085141 2.128810 4.479181 3.910734 4.947914 37 H 4.932009 3.482960 1.080086 2.211017 2.943514 38 H 6.288549 4.840845 2.738306 2.738050 2.162418 39 H 8.220228 6.865709 5.072275 4.653625 3.404640 40 H 6.951620 6.156825 5.889941 4.632701 3.404673 41 H 4.481643 3.742424 4.034271 2.678126 2.147174 42 H 2.758213 4.153787 6.487300 6.216977 7.368003 43 H 3.077984 4.113077 6.091041 6.147312 7.434096 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408165 1.399682 0.000000 29 C 2.787799 2.425225 1.399050 0.000000 30 C 2.412852 2.787889 2.408174 1.386054 0.000000 31 C 3.720198 2.454037 1.435394 2.454565 3.721003 32 H 11.918174 13.235193 13.610174 12.727435 11.353957 33 H 11.055665 12.180133 12.175086 11.040045 9.792148 34 H 6.983995 8.245409 8.650873 7.898590 6.571794 35 H 8.102455 8.922543 8.715811 7.639387 6.669545 36 H 6.251279 7.320205 7.320833 6.249844 4.962536 37 H 2.923561 4.253746 5.283544 5.303748 4.304149 38 H 1.084337 2.131329 3.384816 3.871974 3.401627 39 H 2.146974 1.083958 2.156978 3.407068 3.871831 40 H 3.871863 3.407207 2.156382 1.084071 2.147637 41 H 3.392157 3.871188 3.392710 2.145023 1.083335 42 H 8.610153 9.730720 9.775638 8.706940 7.440117 43 H 8.502512 9.727882 10.008907 9.125334 7.809807 31 32 33 34 35 31 C 0.000000 32 H 15.018967 0.000000 33 H 13.463826 4.165981 0.000000 34 H 10.038782 5.510889 6.080826 0.000000 35 H 9.820481 7.950901 7.026000 4.190741 0.000000 36 H 8.638615 6.873472 4.873737 3.969981 5.143934 37 H 6.623471 9.745439 9.774939 5.015174 7.510968 38 H 4.583346 11.782735 11.261526 6.923793 8.544119 39 H 2.675132 14.051126 13.152313 9.049587 9.875708 40 H 2.676095 13.192630 11.226756 8.481748 7.732246 41 H 4.596837 10.721208 8.920432 6.135016 5.915403 42 H 11.083474 5.194890 2.573160 4.782242 6.256829 43 H 11.372051 4.811278 3.529743 4.757821 7.318289 36 37 38 39 40 36 H 0.000000 37 H 5.551528 0.000000 38 H 6.589522 2.280621 0.000000 39 H 8.310016 4.707752 2.454533 0.000000 40 H 6.580485 6.321405 4.956008 4.302079 0.000000 41 H 4.183515 4.775363 4.295489 4.955132 2.476327 42 H 2.492676 7.493819 8.823739 10.686165 8.985053 43 H 3.219783 6.969322 8.507258 10.579720 9.581590 41 42 43 41 H 0.000000 42 H 6.645849 0.000000 43 H 7.210244 1.776703 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251506 0.0642779 0.0619066 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1628135025 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1286875973 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000284 0.000124 -0.000084 Rot= 1.000000 -0.000003 -0.000004 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2305. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3202 3170. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2305. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1759 1306. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191437 A.U. after 6 cycles NFock= 6 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 -0.000004115 -0.000005770 0.000004668 2 9 0.000006160 -0.000000727 0.000000730 3 9 0.000005173 0.000002044 -0.000001732 4 8 0.000001007 -0.000013509 -0.000018651 5 1 -0.000001073 0.000005256 0.000018476 6 7 0.000015774 0.000010006 -0.000009068 7 7 -0.000000472 -0.000002453 -0.000000696 8 7 0.000002666 0.000006048 -0.000006862 9 7 0.000004729 0.000005648 0.000002854 10 7 -0.000014757 0.000005754 0.000003977 11 6 -0.000007158 -0.000004487 0.000013887 12 6 -0.000009671 0.000006992 -0.000003569 13 6 0.000012729 0.000000458 -0.000001778 14 6 -0.000006494 0.000018921 0.000009227 15 6 0.000002828 -0.000012582 -0.000024196 16 6 0.000005549 0.000009961 0.000002924 17 6 -0.000015345 -0.000010550 -0.000003903 18 6 -0.000005407 0.000000098 0.000005059 19 6 0.000008451 0.000013072 -0.000008423 20 6 -0.000014581 -0.000014455 0.000013158 21 6 0.000008171 -0.000000167 0.000010507 22 6 0.000004566 0.000005377 -0.000006343 23 6 0.000001049 -0.000005193 -0.000002987 24 6 -0.000001703 -0.000004352 0.000001564 25 6 -0.000000495 -0.000001270 -0.000001749 26 6 0.000000623 -0.000009610 -0.000000753 27 6 -0.000005347 -0.000005520 0.000008765 28 6 -0.000009933 0.000000872 -0.000004423 29 6 -0.000000041 0.000011437 -0.000001985 30 6 0.000001210 0.000002929 0.000002432 31 6 0.000022996 -0.000014151 -0.000005288 32 1 0.000002180 0.000001732 0.000003945 33 1 -0.000001291 -0.000001525 0.000003824 34 1 0.000002671 -0.000000195 -0.000000224 35 1 -0.000002023 -0.000005381 0.000000151 36 1 -0.000004835 -0.000000393 -0.000001646 37 1 0.000004054 0.000001663 -0.000001134 38 1 0.000000828 0.000003774 0.000002264 39 1 0.000001628 -0.000001146 -0.000003970 40 1 -0.000002269 -0.000003414 -0.000002233 41 1 -0.000003052 -0.000000220 0.000002616 42 1 0.000000069 -0.000001455 0.000000779 43 1 -0.000005051 0.000006481 -0.000000193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024196 RMS 0.000007396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020463 RMS 0.000003689 Search for a local minimum. Step number 17 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.57D-08 DEPred=-2.08D-08 R= 7.54D-01 Trust test= 7.54D-01 RLast= 1.54D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00139 0.00288 0.00848 0.01087 0.01116 Eigenvalues --- 0.01283 0.01452 0.01515 0.01691 0.01788 Eigenvalues --- 0.01823 0.01856 0.01924 0.02054 0.02098 Eigenvalues --- 0.02100 0.02149 0.02158 0.02168 0.02187 Eigenvalues --- 0.02188 0.02213 0.02215 0.02217 0.02324 Eigenvalues --- 0.02374 0.02389 0.02454 0.02484 0.02522 Eigenvalues --- 0.02647 0.02915 0.02975 0.03901 0.04075 Eigenvalues --- 0.04573 0.05040 0.05174 0.05788 0.06662 Eigenvalues --- 0.07620 0.08769 0.09155 0.10114 0.12057 Eigenvalues --- 0.12900 0.15473 0.15862 0.15973 0.15999 Eigenvalues --- 0.16001 0.16007 0.16008 0.16058 0.16199 Eigenvalues --- 0.16810 0.17202 0.17975 0.20376 0.20938 Eigenvalues --- 0.22012 0.22721 0.22838 0.23161 0.23482 Eigenvalues --- 0.23833 0.24067 0.24335 0.24658 0.24874 Eigenvalues --- 0.24983 0.25003 0.25498 0.25840 0.26667 Eigenvalues --- 0.28470 0.30124 0.30586 0.31027 0.32426 Eigenvalues --- 0.33092 0.33418 0.34427 0.34855 0.35002 Eigenvalues --- 0.35066 0.35119 0.35244 0.35330 0.35398 Eigenvalues --- 0.35418 0.35436 0.35578 0.35718 0.35775 Eigenvalues --- 0.35954 0.35964 0.36964 0.39855 0.40434 Eigenvalues --- 0.41957 0.42556 0.45179 0.45839 0.46548 Eigenvalues --- 0.46842 0.47339 0.47976 0.48791 0.49710 Eigenvalues --- 0.50671 0.50864 0.51245 0.52213 0.54359 Eigenvalues --- 0.55121 0.56135 0.57560 0.58031 0.60135 Eigenvalues --- 0.64181 0.69201 1.29114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.20159006D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.18707 -0.02520 -0.16187 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00029164 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29286 0.00001 -0.00001 0.00002 0.00001 3.29287 R2 3.24001 -0.00000 0.00001 -0.00001 -0.00000 3.24000 R3 2.53720 -0.00001 -0.00001 -0.00001 -0.00002 2.53718 R4 2.55207 0.00001 0.00001 0.00001 0.00002 2.55210 R5 1.84808 -0.00002 0.00002 -0.00003 -0.00001 1.84807 R6 2.60035 0.00001 -0.00002 0.00002 0.00000 2.60035 R7 2.56011 0.00001 -0.00001 0.00002 0.00001 2.56011 R8 2.49945 -0.00000 -0.00002 0.00001 -0.00001 2.49945 R9 2.55993 -0.00000 0.00001 0.00000 0.00001 2.55994 R10 2.49642 -0.00001 0.00000 -0.00001 -0.00001 2.49642 R11 2.53327 -0.00000 0.00002 -0.00001 0.00001 2.53328 R12 2.74564 -0.00000 -0.00001 0.00001 -0.00000 2.74564 R13 2.45951 0.00001 -0.00000 0.00000 0.00000 2.45951 R14 2.60211 0.00001 -0.00000 0.00001 0.00001 2.60212 R15 2.19176 0.00001 -0.00000 0.00001 0.00000 2.19176 R16 2.04132 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00001 -0.00000 2.04008 R18 2.86814 0.00000 0.00000 0.00002 0.00002 2.86816 R19 2.05288 -0.00000 -0.00000 -0.00001 -0.00001 2.05288 R20 2.06540 -0.00001 0.00000 -0.00001 -0.00001 2.06539 R21 2.97094 -0.00001 0.00004 -0.00006 -0.00002 2.97092 R22 2.77607 -0.00000 -0.00001 -0.00000 -0.00001 2.77606 R23 2.79511 -0.00001 -0.00000 -0.00001 -0.00001 2.79510 R24 2.77687 -0.00001 -0.00002 -0.00001 -0.00002 2.77685 R25 2.99428 0.00001 0.00001 0.00004 0.00005 2.99432 R26 2.54456 0.00000 0.00001 -0.00000 0.00001 2.54457 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73731 0.00000 -0.00001 0.00002 0.00001 2.73732 R29 2.55276 0.00001 0.00000 0.00000 0.00001 2.55277 R30 2.05702 -0.00000 0.00000 -0.00000 0.00000 2.05702 R31 2.52550 0.00000 0.00001 -0.00001 0.00000 2.52551 R32 2.79151 -0.00000 -0.00000 -0.00001 -0.00001 2.79150 R33 2.05062 -0.00000 0.00000 -0.00001 -0.00001 2.05061 R34 2.58398 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04107 -0.00000 0.00000 -0.00001 -0.00000 2.04106 R36 2.78906 0.00000 -0.00000 0.00000 0.00000 2.78906 R37 2.64652 0.00000 -0.00000 0.00001 0.00001 2.64652 R38 2.64548 0.00001 0.00001 0.00001 0.00002 2.64550 R39 2.61820 0.00000 -0.00001 0.00000 -0.00001 2.61820 R40 2.04910 -0.00001 0.00000 -0.00001 -0.00001 2.04909 R41 2.64501 0.00000 0.00001 0.00000 0.00001 2.64503 R42 2.04838 -0.00000 0.00000 -0.00001 -0.00000 2.04838 R43 2.64382 0.00000 0.00000 0.00001 0.00001 2.64383 R44 2.71250 -0.00001 -0.00000 -0.00001 -0.00001 2.71249 R45 2.61926 -0.00000 -0.00001 -0.00001 -0.00001 2.61925 R46 2.04860 -0.00000 0.00000 -0.00001 -0.00000 2.04860 R47 2.04721 -0.00000 -0.00000 -0.00001 -0.00001 2.04720 A1 1.55394 0.00000 0.00001 0.00000 0.00001 1.55395 A2 1.86585 -0.00000 0.00001 -0.00000 0.00001 1.86585 A3 1.79407 -0.00001 0.00003 -0.00001 0.00001 1.79409 A4 1.79345 -0.00000 0.00001 0.00001 0.00002 1.79347 A5 1.90990 0.00001 -0.00001 -0.00001 -0.00002 1.90989 A6 2.09555 -0.00001 -0.00001 -0.00001 -0.00002 2.09553 A7 2.27747 0.00000 0.00002 0.00002 0.00003 2.27751 A8 1.94977 -0.00000 0.00000 -0.00001 -0.00000 1.94977 A9 2.00073 0.00001 -0.00001 -0.00000 -0.00002 2.00071 A10 2.15859 -0.00000 0.00001 0.00001 0.00002 2.15861 A11 2.12386 -0.00001 0.00000 -0.00000 -0.00000 2.12386 A12 1.92659 0.00000 -0.00001 0.00001 -0.00000 1.92658 A13 2.21243 0.00000 -0.00000 0.00002 0.00002 2.21245 A14 2.14416 -0.00001 0.00001 -0.00003 -0.00002 2.14415 A15 1.92540 -0.00001 -0.00001 0.00000 -0.00001 1.92539 A16 1.88914 0.00000 0.00000 0.00001 0.00002 1.88916 A17 1.90509 0.00000 -0.00000 0.00001 0.00001 1.90510 A18 1.96090 0.00000 0.00001 0.00001 0.00001 1.96091 A19 1.87639 -0.00000 -0.00000 -0.00003 -0.00003 1.87636 A20 1.90636 -0.00000 0.00001 -0.00001 -0.00000 1.90636 A21 1.97524 0.00000 0.00001 -0.00000 0.00000 1.97524 A22 2.00706 -0.00000 -0.00002 0.00000 -0.00002 2.00705 A23 2.00707 -0.00000 0.00000 -0.00002 -0.00001 2.00706 A24 2.11542 -0.00000 -0.00000 0.00001 0.00000 2.11542 A25 2.11055 -0.00000 0.00001 -0.00000 0.00001 2.11056 A26 2.02748 0.00000 -0.00002 0.00003 0.00002 2.02750 A27 2.16565 -0.00000 0.00001 0.00002 0.00003 2.16568 A28 1.94970 -0.00000 0.00001 -0.00001 0.00000 1.94970 A29 2.07590 0.00000 0.00001 -0.00001 0.00000 2.07590 A30 2.09378 -0.00000 -0.00002 -0.00003 -0.00005 2.09373 A31 2.09888 0.00001 -0.00002 0.00002 0.00000 2.09888 A32 2.08228 -0.00000 0.00001 -0.00002 -0.00001 2.08227 A33 2.10190 -0.00000 0.00001 -0.00000 0.00001 2.10191 A34 2.10871 0.00000 0.00001 0.00001 0.00002 2.10872 A35 2.07578 0.00000 -0.00002 0.00001 -0.00000 2.07577 A36 2.08251 -0.00000 0.00001 -0.00002 -0.00001 2.08250 A37 2.03570 0.00000 0.00002 -0.00001 0.00001 2.03571 A38 2.06340 -0.00000 -0.00002 -0.00001 -0.00002 2.06337 A39 2.16898 0.00000 -0.00000 0.00002 0.00002 2.16900 A40 2.12829 -0.00001 -0.00003 0.00000 -0.00003 2.12826 A41 2.06149 -0.00000 0.00000 -0.00000 -0.00000 2.06148 A42 2.11564 -0.00000 -0.00001 -0.00000 -0.00001 2.11563 A43 2.10076 0.00001 0.00001 0.00001 0.00002 2.10078 A44 2.19277 0.00000 -0.00000 -0.00000 -0.00001 2.19276 A45 2.02779 -0.00000 0.00001 0.00001 0.00002 2.02780 A46 2.13203 0.00000 0.00002 -0.00000 0.00002 2.13205 A47 1.92848 0.00000 0.00000 0.00001 0.00001 1.92849 A48 1.94510 -0.00000 -0.00002 0.00000 -0.00001 1.94509 A49 1.99224 -0.00000 -0.00000 -0.00000 -0.00001 1.99223 A50 2.19561 -0.00000 0.00001 -0.00000 0.00000 2.19562 A51 2.09523 0.00000 -0.00000 0.00001 0.00000 2.09524 A52 1.93192 0.00000 -0.00001 0.00000 -0.00001 1.93191 A53 2.10261 -0.00000 0.00001 0.00000 0.00001 2.10263 A54 2.24860 -0.00000 -0.00000 -0.00001 -0.00001 2.24859 A55 1.99686 0.00000 0.00000 0.00000 0.00001 1.99686 A56 2.07788 0.00000 -0.00000 0.00000 0.00000 2.07788 A57 2.20840 -0.00000 -0.00000 -0.00000 -0.00001 2.20840 A58 2.11860 -0.00000 -0.00000 -0.00001 -0.00001 2.11859 A59 2.08773 0.00000 -0.00000 0.00000 0.00000 2.08773 A60 2.07686 0.00000 0.00000 0.00000 0.00001 2.07686 A61 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A62 2.10215 0.00000 -0.00000 0.00001 0.00001 2.10215 A63 2.07332 -0.00000 0.00000 -0.00001 -0.00000 2.07332 A64 2.08884 -0.00000 0.00000 -0.00001 -0.00001 2.08883 A65 2.09945 -0.00000 0.00000 -0.00001 -0.00000 2.09944 A66 2.09488 0.00000 -0.00001 0.00002 0.00001 2.09489 A67 2.09647 0.00001 -0.00001 0.00002 0.00001 2.09648 A68 2.09260 -0.00000 0.00000 -0.00001 -0.00001 2.09259 A69 2.09411 -0.00000 0.00000 -0.00001 -0.00000 2.09411 A70 2.08894 -0.00000 0.00001 -0.00002 -0.00001 2.08894 A71 2.09469 0.00000 -0.00001 0.00001 0.00001 2.09469 A72 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A73 2.10758 0.00000 -0.00001 0.00001 -0.00000 2.10758 A74 2.07936 0.00000 -0.00000 0.00001 0.00000 2.07937 A75 2.09624 -0.00000 0.00001 -0.00001 -0.00000 2.09624 A76 3.14134 0.00000 -0.00002 0.00003 0.00001 3.14135 A77 3.14190 -0.00002 0.00006 -0.00047 -0.00041 3.14148 D1 0.00730 0.00000 0.00001 0.00004 0.00005 0.00735 D2 3.13348 0.00000 0.00002 0.00002 0.00004 3.13352 D3 -0.00835 -0.00000 -0.00001 -0.00004 -0.00005 -0.00840 D4 3.12247 0.00000 0.00001 -0.00001 -0.00001 3.12247 D5 -0.85003 0.00000 0.00012 -0.00003 0.00009 -0.84995 D6 1.68457 -0.00000 0.00009 -0.00003 0.00007 1.68463 D7 2.90726 0.00000 0.00009 0.00000 0.00009 2.90735 D8 -0.00801 -0.00000 0.00000 -0.00009 -0.00009 -0.00810 D9 3.13427 -0.00000 0.00001 -0.00002 -0.00002 3.13425 D10 0.00711 0.00000 -0.00000 0.00010 0.00010 0.00721 D11 -3.13130 -0.00000 -0.00001 -0.00002 -0.00003 -3.13133 D12 -0.00070 0.00000 0.00000 0.00003 0.00003 -0.00067 D13 3.11906 0.00000 -0.00009 0.00008 -0.00001 3.11905 D14 0.00551 0.00000 -0.00000 0.00004 0.00003 0.00555 D15 -3.13675 -0.00000 -0.00001 -0.00002 -0.00003 -3.13678 D16 -0.00428 -0.00000 -0.00000 -0.00009 -0.00009 -0.00437 D17 3.13427 0.00000 0.00000 0.00003 0.00004 3.13431 D18 -3.12103 -0.00000 0.00011 -0.00015 -0.00004 -3.12107 D19 0.01753 0.00000 0.00011 -0.00003 0.00008 0.01761 D20 -0.84110 0.00000 -0.00012 0.00000 -0.00011 -0.84121 D21 -2.99304 0.00000 -0.00012 -0.00002 -0.00014 -2.99318 D22 1.21697 -0.00000 -0.00013 -0.00002 -0.00015 1.21683 D23 2.27342 0.00000 -0.00023 0.00007 -0.00016 2.27325 D24 0.12147 0.00000 -0.00024 0.00005 -0.00018 0.12129 D25 -1.95170 -0.00000 -0.00024 0.00005 -0.00020 -1.95189 D26 -0.00406 -0.00000 -0.00000 -0.00003 -0.00003 -0.00409 D27 -3.13122 -0.00000 -0.00001 -0.00001 -0.00002 -3.13124 D28 -0.00266 0.00000 -0.00000 -0.00000 -0.00001 -0.00267 D29 -3.13507 0.00000 -0.00001 0.00001 -0.00000 -3.13507 D30 1.17308 -0.00000 0.00000 0.00004 0.00004 1.17312 D31 -1.31948 0.00000 0.00004 0.00003 0.00007 -1.31941 D32 -2.62480 -0.00000 0.00003 -0.00000 0.00003 -2.62477 D33 -3.00051 0.00000 0.00000 0.00006 0.00007 -3.00044 D34 0.79012 0.00000 0.00004 0.00006 0.00009 0.79022 D35 -0.51520 -0.00000 0.00003 0.00002 0.00006 -0.51515 D36 -0.90257 -0.00000 0.00001 0.00004 0.00005 -0.90251 D37 2.88806 0.00000 0.00005 0.00004 0.00008 2.88814 D38 1.58274 -0.00000 0.00004 -0.00000 0.00004 1.58278 D39 -0.03395 0.00000 -0.00001 0.00002 0.00001 -0.03394 D40 -2.58392 -0.00000 -0.00003 -0.00005 -0.00008 -2.58401 D41 2.44769 -0.00000 -0.00003 0.00002 -0.00001 2.44768 D42 -0.10229 -0.00000 -0.00006 -0.00005 -0.00011 -0.10239 D43 0.07930 -0.00000 0.00006 -0.00003 0.00003 0.07932 D44 2.67336 -0.00000 0.00002 -0.00001 0.00001 2.67337 D45 -2.39492 -0.00000 0.00003 0.00000 0.00003 -2.39489 D46 0.19914 0.00000 -0.00001 0.00003 0.00002 0.19916 D47 -2.89170 -0.00000 0.00000 -0.00009 -0.00009 -2.89178 D48 0.26674 -0.00000 -0.00000 -0.00008 -0.00008 0.26665 D49 -0.27044 0.00000 0.00002 -0.00002 0.00001 -0.27043 D50 2.88800 0.00000 0.00002 -0.00001 0.00001 2.88800 D51 2.28751 -0.00000 0.00002 -0.00010 -0.00008 2.28743 D52 -0.83724 -0.00000 0.00002 -0.00009 -0.00008 -0.83732 D53 0.05073 0.00000 -0.00001 0.00007 0.00006 0.05079 D54 3.08323 0.00000 0.00002 0.00008 0.00010 3.08332 D55 -2.52190 -0.00000 -0.00002 -0.00001 -0.00003 -2.52193 D56 0.51060 -0.00000 0.00000 -0.00000 0.00000 0.51060 D57 1.21005 -0.00000 -0.00003 0.00007 0.00004 1.21009 D58 -2.04063 -0.00000 -0.00001 0.00008 0.00007 -2.04056 D59 -0.22686 0.00000 -0.00003 0.00007 0.00004 -0.22682 D60 -2.56751 0.00000 -0.00002 0.00005 0.00003 -2.56748 D61 2.28247 0.00000 -0.00002 -0.00002 -0.00004 2.28243 D62 -0.05818 -0.00000 -0.00002 -0.00003 -0.00005 -0.05823 D63 3.13136 -0.00000 -0.00002 0.00000 -0.00002 3.13135 D64 -0.20465 0.00000 0.00000 -0.00001 -0.00000 -0.20466 D65 -0.02726 -0.00000 -0.00002 -0.00000 -0.00002 -0.02728 D66 2.91991 0.00000 0.00001 -0.00001 -0.00001 2.91990 D67 -2.84017 0.00000 -0.00002 0.00004 0.00002 -2.84015 D68 0.47929 -0.00000 -0.00006 0.00005 -0.00001 0.47927 D69 0.49216 0.00000 -0.00005 0.00005 0.00001 0.49217 D70 -2.47157 -0.00000 -0.00009 0.00006 -0.00003 -2.47160 D71 -0.25762 -0.00000 0.00007 -0.00008 -0.00001 -0.25763 D72 2.69419 -0.00000 0.00011 -0.00009 0.00003 2.69421 D73 2.77558 0.00000 -0.00002 0.00006 0.00004 2.77562 D74 -0.25349 0.00000 -0.00005 0.00005 -0.00000 -0.25349 D75 -0.06567 -0.00000 -0.00021 -0.00008 -0.00029 -0.06597 D76 3.05968 -0.00000 -0.00020 -0.00010 -0.00030 3.05937 D77 1.26769 -0.00000 -0.00018 -0.00012 -0.00031 1.26739 D78 -1.89014 -0.00000 -0.00017 -0.00014 -0.00032 -1.89046 D79 -2.68146 -0.00000 -0.00018 -0.00011 -0.00028 -2.68175 D80 0.44389 -0.00000 -0.00017 -0.00013 -0.00030 0.44359 D81 0.00810 0.00000 0.00001 0.00004 0.00005 0.00815 D82 3.13970 0.00000 0.00002 0.00002 0.00004 3.13974 D83 -3.12158 -0.00000 -0.00001 0.00001 -0.00000 -3.12158 D84 0.01003 -0.00000 0.00000 -0.00001 -0.00001 0.01002 D85 -2.95306 -0.00000 -0.00004 -0.00005 -0.00009 -2.95315 D86 0.18894 -0.00000 -0.00003 -0.00006 -0.00009 0.18885 D87 0.19894 -0.00000 -0.00005 -0.00004 -0.00009 0.19886 D88 -2.94225 -0.00000 -0.00004 -0.00004 -0.00008 -2.94233 D89 -3.13235 -0.00000 0.00000 -0.00001 -0.00000 -3.13236 D90 0.02169 -0.00000 0.00000 -0.00001 -0.00001 0.02168 D91 0.00884 -0.00000 -0.00000 -0.00000 -0.00000 0.00883 D92 -3.12030 -0.00000 -0.00000 -0.00001 -0.00001 -3.12031 D93 3.13433 0.00000 -0.00000 0.00001 0.00000 3.13433 D94 -0.00624 0.00000 -0.00001 0.00001 0.00001 -0.00623 D95 -0.00687 0.00000 0.00000 0.00000 0.00000 -0.00686 D96 3.13575 0.00000 -0.00000 0.00001 0.00001 3.13576 D97 -0.00478 -0.00000 0.00000 -0.00001 -0.00000 -0.00478 D98 -3.14011 0.00000 -0.00000 0.00000 -0.00000 -3.14011 D99 3.12456 -0.00000 0.00000 0.00000 0.00000 3.12457 D100 -0.01077 0.00000 -0.00000 0.00001 0.00001 -0.01076 D101 -0.00134 0.00000 -0.00000 0.00001 0.00001 -0.00133 D102 -3.13957 0.00000 -0.00001 0.00002 0.00002 -3.13955 D103 3.13400 0.00000 0.00000 0.00001 0.00001 3.13401 D104 -0.00422 0.00000 -0.00000 0.00002 0.00001 -0.00420 D105 0.00328 -0.00000 0.00000 -0.00001 -0.00001 0.00327 D106 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14150 -0.00000 0.00001 -0.00002 -0.00002 3.14148 D108 -0.00181 -0.00000 0.00000 -0.00001 -0.00001 -0.00182 D109 0.00088 0.00000 -0.00000 0.00001 0.00000 0.00089 D110 3.14144 0.00000 0.00000 -0.00000 0.00000 3.14144 D111 -3.13898 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00157 -0.00000 0.00000 -0.00001 -0.00001 0.00157 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001361 0.000006 NO RMS Displacement 0.000292 0.000004 NO Predicted change in Energy=-1.067747D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.703541 5.253152 7.300208 2 9 0 -1.095065 8.019298 3.887429 3 9 0 3.921352 9.708200 4.018029 4 8 0 3.114442 5.637877 4.848808 5 1 0 3.291033 5.419324 3.912085 6 7 0 5.238717 7.464252 0.931874 7 7 0 4.373224 6.037422 2.444314 8 7 0 4.967998 7.082620 3.067946 9 7 0 2.058927 7.509197 8.470559 10 7 0 -0.512632 9.399703 15.388208 11 6 0 4.559505 6.315769 1.166429 12 6 0 5.472971 7.920219 2.151146 13 6 0 4.956345 7.167257 4.518364 14 6 0 3.555003 6.926014 5.049079 15 6 0 2.442822 8.032263 4.944663 16 6 0 1.083319 7.560207 4.603104 17 6 0 0.139206 8.436748 4.211364 18 6 0 0.379733 9.856325 4.370044 19 6 0 1.668534 10.259706 4.336538 20 6 0 2.682581 9.397598 4.457178 21 6 0 3.104200 7.548672 6.300925 22 6 0 2.323347 6.880529 7.362042 23 6 0 1.048058 5.474115 8.869014 24 6 0 1.335785 6.724761 9.341079 25 6 0 0.939897 7.282794 10.648816 26 6 0 0.404287 6.470789 11.656345 27 6 0 0.026870 7.010240 12.875415 28 6 0 0.187469 8.381416 13.106082 29 6 0 0.728083 9.202245 12.110427 30 6 0 1.099930 8.651783 10.893937 31 6 0 -0.199652 8.944750 14.368273 32 1 0 4.192563 5.666555 0.384930 33 1 0 5.989583 8.831547 2.412012 34 1 0 0.852008 6.506484 4.686595 35 1 0 -0.452912 10.488852 4.672552 36 1 0 3.745437 8.323486 6.708358 37 1 0 0.486423 4.683401 9.344324 38 1 0 0.288411 5.404226 11.498883 39 1 0 -0.385603 6.374455 13.650401 40 1 0 0.853070 10.263772 12.291389 41 1 0 1.519101 9.281122 10.118156 42 1 0 5.344969 8.140266 4.805331 43 1 0 5.602118 6.386587 4.928342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208725 0.000000 3 F 5.961446 5.294703 0.000000 4 O 2.854473 4.931061 4.231883 0.000000 5 H 3.745280 5.098855 4.336241 0.977958 0.000000 6 N 7.611971 7.011431 4.036719 4.815658 4.105710 7 N 5.596606 5.992712 4.019375 2.743312 1.925496 8 N 5.649397 6.189479 2.981911 2.948631 2.508254 9 N 2.566274 5.586854 5.303703 4.211061 5.163850 10 N 9.355269 11.597960 12.208045 11.763756 12.728421 11 C 6.849009 6.502308 4.477437 4.013435 3.154561 12 C 6.916263 6.794379 3.014904 4.248426 3.757158 13 C 4.688624 6.143583 2.788895 2.416776 2.489199 14 C 3.360649 4.916079 2.989621 1.376045 1.905925 15 C 3.717336 3.692499 2.419394 2.488644 2.934814 16 C 3.602992 2.338442 3.607023 2.807345 3.151966 17 C 4.703551 1.342618 3.994821 4.134253 4.373606 18 C 5.614938 2.404706 3.562152 5.050065 5.326573 19 C 5.818089 3.585890 2.341110 4.869741 5.122691 20 C 5.120330 4.061395 1.350511 3.804653 4.061282 21 C 2.868767 4.866238 3.246985 2.399976 3.205556 22 C 1.742510 5.005524 4.661734 2.913136 3.869592 23 C 1.714536 5.990585 7.050911 4.523142 5.441056 24 C 2.542839 6.109595 6.627287 4.952316 5.916176 25 C 3.989458 7.099286 7.664137 6.408938 7.374545 26 C 4.706021 8.062381 9.010796 7.374364 8.331414 27 C 6.081243 9.113771 10.044862 8.708783 9.670939 28 C 6.767029 9.314482 9.914381 9.180237 10.145723 29 C 6.299608 8.505347 8.714348 8.433892 9.385736 30 C 4.982964 7.369477 7.506967 7.048793 7.999750 31 C 8.198023 10.559655 11.166605 10.608433 11.573478 32 H 7.361196 6.764755 5.441311 4.592317 3.648931 33 H 7.420885 7.282090 2.761411 4.940035 4.601702 34 H 3.021080 2.591981 4.485402 2.428868 2.780400 35 H 6.242389 2.669733 4.491325 6.024039 6.347877 36 H 3.734512 5.610760 3.030883 3.326947 4.057066 37 H 2.446303 6.588400 8.088062 5.294069 6.157649 38 H 4.433316 8.166201 9.364061 7.229422 8.159380 39 H 6.778407 9.925949 11.065546 9.500574 10.452978 40 H 7.123307 8.914002 8.841464 9.050122 9.981236 41 H 4.919287 6.873719 6.569988 6.601846 7.521206 42 H 5.274451 6.506244 2.259413 3.352475 3.524212 43 H 4.702056 6.971478 3.832330 2.599120 2.703607 6 7 8 9 10 6 N 0.000000 7 N 2.252198 0.000000 8 N 2.186717 1.354663 0.000000 9 N 8.181983 6.621006 6.150845 0.000000 10 N 15.678315 14.238010 13.681924 7.618451 0.000000 11 C 1.354754 1.321047 2.090620 7.812008 15.410912 12 C 1.322650 2.200071 1.340556 7.194416 14.602607 13 C 3.609826 2.432743 1.452932 4.912413 12.371218 14 C 4.480621 2.871216 2.438436 3.779534 11.382548 15 C 4.923631 3.735986 3.286397 3.585096 10.939480 16 C 5.545670 4.219327 4.204228 3.988938 11.056640 17 C 6.140506 5.177465 5.143763 4.763026 11.237171 18 C 6.415041 5.851532 5.517343 5.014272 11.063668 19 C 5.670317 5.359435 4.752858 4.980746 11.297633 20 C 4.764391 4.266225 3.537262 4.479088 11.388451 21 C 5.778407 4.332175 3.760732 2.408624 9.954221 22 C 7.084291 5.394152 5.047206 1.301519 8.877407 23 C 9.193501 7.256088 7.183705 2.306985 7.768262 24 C 9.300239 7.567288 7.257633 1.376982 6.865838 25 C 10.626934 8.980676 8.586924 2.459327 5.390082 26 C 11.805632 10.040009 9.744865 3.737025 4.831778 27 C 13.039081 11.342179 10.982096 4.876573 3.509235 28 C 13.212404 11.691371 11.193950 5.074563 2.595217 29 C 12.178936 10.804485 10.209611 4.229207 3.510301 30 C 10.852764 9.431091 8.869632 2.845688 4.833033 31 C 14.570674 13.097502 12.564614 6.476497 1.159831 32 H 2.150651 2.100296 3.131312 8.563010 16.160867 33 H 2.150373 3.228125 2.128997 7.341980 14.525263 34 H 5.853072 4.200810 4.460194 4.096397 11.169489 35 H 7.452215 6.933387 6.600261 5.441739 10.771031 36 H 6.027929 4.878758 4.035717 2.571524 9.727754 37 H 10.054189 8.034347 8.076737 3.349829 7.731116 38 H 11.849511 9.953485 9.787556 4.091012 5.633148 39 H 13.949249 12.179344 11.880695 5.839018 3.491166 40 H 12.494390 11.279113 10.588874 4.862151 3.493143 41 H 10.075927 8.806557 8.150691 2.479052 5.649377 42 H 3.933440 3.307664 2.068630 4.962884 12.161207 43 H 4.155138 2.793294 2.085100 5.134371 12.485105 11 12 13 14 15 11 C 0.000000 12 C 2.092450 0.000000 13 C 3.481088 2.537237 0.000000 14 C 4.056647 3.614562 1.517766 0.000000 15 C 4.658514 4.122875 2.692167 1.572144 0.000000 16 C 5.044127 5.040907 3.893831 2.590428 1.479104 17 C 5.771414 5.741110 4.991060 3.827761 2.451118 18 C 6.345800 5.883289 5.310223 4.373803 2.813135 19 C 5.827687 4.972210 4.517300 3.896150 2.435332 20 C 4.883599 3.909822 3.185619 2.687042 1.469444 21 C 5.477317 4.792680 2.598738 1.469029 1.584527 22 C 6.610974 6.176935 3.886052 2.620848 2.680389 23 C 8.506965 8.407915 6.088481 4.794235 4.887741 24 C 8.796848 8.380964 6.046722 4.835980 4.718428 25 C 10.195703 9.652226 7.329915 6.190568 5.946246 26 C 11.283980 10.869278 8.494532 7.334181 7.186132 27 C 12.574872 12.062256 9.703849 8.585240 8.353333 28 C 12.881650 12.172093 9.897741 8.852897 8.474508 29 C 11.949168 11.106072 8.925178 7.939481 7.460386 30 C 10.585369 9.802809 7.597611 6.570239 6.130337 31 C 14.277597 13.508757 11.258974 10.247932 9.829533 32 H 1.080216 3.136553 4.463266 4.873090 5.426724 33 H 3.150514 1.079564 2.876484 4.063540 4.430880 34 H 5.116001 5.457146 4.160589 2.759272 2.219299 35 H 7.404852 6.933358 6.349553 5.375776 3.807118 36 H 5.950345 4.890315 2.756672 2.177705 2.211840 37 H 9.280763 9.331905 7.031332 5.735383 5.865099 38 H 11.217520 10.981351 8.580533 7.388264 7.382809 39 H 13.427847 12.997890 10.609385 9.477096 9.302590 40 H 12.372918 11.386845 9.319077 8.419746 7.841002 41 H 9.908116 8.997687 6.902227 5.948695 5.401660 42 H 4.145763 2.666365 1.086336 2.176648 2.907496 43 H 3.904362 3.175141 1.092955 2.120433 3.562256 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412780 1.448527 0.000000 19 C 2.775037 2.382790 1.350870 0.000000 20 C 2.440274 2.729910 2.349709 1.336441 0.000000 21 C 2.639449 3.734452 4.059099 3.642754 2.644937 22 C 3.100222 4.137519 4.645971 4.582717 3.860430 23 C 4.748791 5.594364 6.315944 6.620439 6.126147 24 C 4.817688 5.538653 5.952471 6.136122 5.728037 25 C 6.053773 6.588892 6.808805 7.016963 6.770947 26 C 7.169110 7.704739 8.034466 8.338692 8.098447 27 C 8.357612 8.781419 8.975859 9.282592 9.144342 28 C 8.589387 8.895021 8.861754 9.089908 9.058794 29 C 7.693009 7.957886 7.775776 7.901647 7.901294 30 C 6.384858 6.754703 6.673139 6.775560 6.670299 31 C 9.945929 10.175249 10.056403 10.288583 10.331609 32 H 5.571921 6.224570 6.926253 6.563762 5.725726 33 H 5.521650 6.133551 6.029468 4.941144 3.929298 34 H 1.082038 2.111836 3.397746 3.856932 3.429601 35 H 3.307837 2.185046 1.088530 2.160080 3.326940 36 H 3.478730 4.387791 4.375531 3.699730 2.711308 37 H 5.577765 6.368316 7.177324 7.587521 7.136592 38 H 7.268556 7.894706 8.405348 8.762398 8.441841 39 H 9.242150 9.675944 9.941538 10.298675 10.152266 40 H 8.153037 8.314710 7.945927 7.996540 8.091491 41 H 5.793725 6.124317 5.888107 5.865753 5.780477 42 H 4.305696 5.247920 5.271423 4.269422 2.964862 43 H 4.680033 5.878828 6.294766 5.551969 4.220412 21 22 23 24 25 21 C 0.000000 22 C 1.477199 0.000000 23 C 3.889292 2.423907 0.000000 24 C 3.612293 2.217235 1.367386 0.000000 25 C 4.864058 3.588681 2.539826 1.475908 0.000000 26 C 6.093594 4.721410 3.029359 2.508515 1.400480 27 C 7.278996 5.973936 4.410641 3.779720 2.421910 28 C 7.450567 6.309408 5.210159 4.270642 2.794866 29 C 6.490806 5.521086 4.950565 3.765172 2.421872 30 C 5.131249 4.136227 3.768365 2.486044 1.399937 31 C 8.828736 7.727471 6.621475 5.706014 4.230252 32 H 6.302848 7.324466 9.050118 9.460105 10.887581 33 H 5.009476 6.461467 8.796812 8.608621 9.784830 34 H 2.960504 3.076161 4.312407 4.684646 6.013191 35 H 4.893802 5.287813 6.709007 6.258032 6.923471 36 H 1.085137 2.128794 4.479196 3.910699 4.947858 37 H 4.932019 3.482973 1.080084 2.211012 2.943499 38 H 6.288568 4.840856 2.738277 2.738051 2.162422 39 H 8.220238 6.865710 5.072244 4.653617 3.404636 40 H 6.951619 6.156826 5.889947 4.632703 3.404675 41 H 4.481648 3.742434 4.034295 2.678140 2.147182 42 H 2.758229 4.153782 6.487320 6.216930 7.367919 43 H 3.077989 4.113054 6.091057 6.147212 7.433930 26 27 28 29 30 26 C 0.000000 27 C 1.385490 0.000000 28 C 2.408162 1.399687 0.000000 29 C 2.787810 2.425240 1.399054 0.000000 30 C 2.412865 2.787898 2.408167 1.386047 0.000000 31 C 3.720185 2.454031 1.435386 2.454560 3.720988 32 H 11.918164 13.235207 13.610252 12.727569 11.354083 33 H 11.055605 12.180062 12.174986 11.039930 9.792042 34 H 6.984207 8.245690 8.651286 7.899099 6.572281 35 H 8.102653 8.922886 8.716410 7.640163 6.670215 36 H 6.251267 7.320173 7.320749 6.249719 4.962415 37 H 2.923516 4.253701 5.283514 5.303742 4.304155 38 H 1.084333 2.131320 3.384810 3.871982 3.401639 39 H 2.146967 1.083956 2.156986 3.407083 3.871837 40 H 3.871874 3.407222 2.156389 1.084070 2.147631 41 H 3.392168 3.871193 3.392701 2.145012 1.083332 42 H 8.610103 9.730641 9.775501 8.706771 7.439968 43 H 8.502386 9.727708 10.008657 9.125048 7.809554 31 32 33 34 35 31 C 0.000000 32 H 15.019055 0.000000 33 H 13.463715 4.165995 0.000000 34 H 10.039224 5.510817 6.080651 0.000000 35 H 9.821171 7.951018 7.025841 4.190735 0.000000 36 H 8.638518 6.873496 4.873696 3.970006 5.143875 37 H 6.623433 9.745399 9.774908 5.015149 7.510729 38 H 4.583330 11.782665 11.261489 6.923864 8.544108 39 H 2.675133 14.051102 13.152251 9.049803 9.875959 40 H 2.676096 13.192815 11.226626 8.482340 7.733235 41 H 4.596820 10.721388 8.920313 6.135591 5.916252 42 H 11.083315 5.194924 2.573203 4.782262 6.256909 43 H 11.371765 4.811225 3.529854 4.757768 7.318291 36 37 38 39 40 36 H 0.000000 37 H 5.551549 0.000000 38 H 6.589555 2.280554 0.000000 39 H 8.310004 4.707696 2.454520 0.000000 40 H 6.580329 6.321405 4.956016 4.302094 0.000000 41 H 4.183342 4.775382 4.295501 4.955136 2.476316 42 H 2.492706 7.493853 8.823737 10.686103 8.984848 43 H 3.219829 6.969367 8.507205 10.579569 9.581257 41 42 43 41 H 0.000000 42 H 6.645669 0.000000 43 H 7.209960 1.776695 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251433 0.0642762 0.0619065 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1571120287 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1229862043 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000112 0.000033 -0.000036 Rot= 1.000000 -0.000001 -0.000002 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 2425 2013. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3236 3111. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191438 A.U. after 6 cycles NFock= 6 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 -0.000006472 -0.000006176 0.000001479 2 9 0.000000631 -0.000004408 0.000000093 3 9 -0.000000973 -0.000001320 0.000000877 4 8 0.000003824 -0.000013398 -0.000016383 5 1 -0.000001564 0.000005508 0.000014235 6 7 0.000004139 0.000018571 -0.000015919 7 7 -0.000003107 -0.000004371 0.000007658 8 7 -0.000005169 0.000002562 -0.000016251 9 7 0.000000699 0.000003710 0.000004289 10 7 0.000000072 0.000001397 0.000006748 11 6 0.000004785 -0.000002058 0.000022489 12 6 0.000002433 -0.000005005 0.000003246 13 6 0.000001857 0.000000452 -0.000002777 14 6 -0.000000753 0.000019481 0.000003797 15 6 0.000001683 -0.000011103 -0.000016049 16 6 0.000001347 0.000008536 0.000001718 17 6 -0.000004927 -0.000005110 -0.000001791 18 6 -0.000005502 -0.000003316 0.000002536 19 6 0.000004944 0.000012291 -0.000007324 20 6 -0.000003904 -0.000007621 0.000008959 21 6 0.000003852 -0.000002964 0.000011551 22 6 0.000005521 0.000001443 -0.000003284 23 6 0.000006452 -0.000001258 -0.000002851 24 6 -0.000001661 -0.000000526 0.000000598 25 6 0.000000042 0.000002770 -0.000001155 26 6 0.000001585 -0.000005529 -0.000005057 27 6 -0.000002851 0.000001260 0.000009837 28 6 0.000002493 -0.000005141 -0.000002364 29 6 -0.000001107 0.000008144 0.000003864 30 6 -0.000000437 -0.000006105 -0.000001929 31 6 -0.000006405 -0.000004673 -0.000008770 32 1 0.000001838 0.000002473 0.000002440 33 1 -0.000001359 0.000001124 0.000001924 34 1 0.000001699 -0.000000995 -0.000001158 35 1 -0.000000708 -0.000003730 0.000000777 36 1 -0.000003334 0.000001750 -0.000002205 37 1 0.000003815 -0.000000277 -0.000001454 38 1 0.000000811 0.000001747 0.000001353 39 1 0.000001533 -0.000000918 -0.000002374 40 1 -0.000002141 -0.000003212 -0.000001322 41 1 -0.000002348 0.000000105 0.000000537 42 1 -0.000000746 0.000001551 0.000000325 43 1 -0.000000583 0.000004338 -0.000000913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022489 RMS 0.000006022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015129 RMS 0.000003344 Search for a local minimum. Step number 18 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -9.07D-09 DEPred=-1.07D-08 R= 8.50D-01 Trust test= 8.50D-01 RLast= 1.05D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00149 0.00257 0.00784 0.01087 0.01116 Eigenvalues --- 0.01275 0.01454 0.01510 0.01681 0.01788 Eigenvalues --- 0.01828 0.01863 0.01929 0.02084 0.02098 Eigenvalues --- 0.02100 0.02151 0.02158 0.02178 0.02187 Eigenvalues --- 0.02188 0.02213 0.02216 0.02217 0.02316 Eigenvalues --- 0.02380 0.02394 0.02428 0.02489 0.02523 Eigenvalues --- 0.02612 0.02946 0.03037 0.04174 0.04572 Eigenvalues --- 0.04731 0.05155 0.05768 0.06301 0.06749 Eigenvalues --- 0.07683 0.08541 0.09177 0.09978 0.12079 Eigenvalues --- 0.12968 0.15508 0.15860 0.15952 0.15983 Eigenvalues --- 0.15999 0.16001 0.16007 0.16019 0.16085 Eigenvalues --- 0.16671 0.17224 0.17938 0.20394 0.20903 Eigenvalues --- 0.22006 0.22610 0.22789 0.22941 0.23525 Eigenvalues --- 0.23818 0.23985 0.24302 0.24655 0.24878 Eigenvalues --- 0.24994 0.25004 0.25627 0.25855 0.26747 Eigenvalues --- 0.28557 0.30036 0.30597 0.31188 0.32740 Eigenvalues --- 0.33271 0.33494 0.34461 0.34954 0.35038 Eigenvalues --- 0.35091 0.35098 0.35243 0.35333 0.35397 Eigenvalues --- 0.35418 0.35433 0.35577 0.35742 0.35825 Eigenvalues --- 0.35954 0.35979 0.36830 0.40083 0.40547 Eigenvalues --- 0.41950 0.42557 0.45022 0.45843 0.46440 Eigenvalues --- 0.46668 0.47772 0.48151 0.48819 0.49953 Eigenvalues --- 0.50387 0.51160 0.51472 0.52173 0.54196 Eigenvalues --- 0.55452 0.56197 0.57571 0.57936 0.60358 Eigenvalues --- 0.64272 0.73991 1.28595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-5.38478885D-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: 1.46560 -0.46560 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018915 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29287 0.00001 0.00000 0.00001 0.00002 3.29288 R2 3.24000 -0.00000 -0.00000 -0.00001 -0.00001 3.23999 R3 2.53718 -0.00000 -0.00001 -0.00000 -0.00001 2.53717 R4 2.55210 -0.00000 0.00001 0.00000 0.00001 2.55211 R5 1.84807 -0.00002 -0.00000 -0.00002 -0.00002 1.84805 R6 2.60035 0.00001 0.00000 0.00001 0.00001 2.60036 R7 2.56011 0.00001 0.00000 0.00002 0.00002 2.56013 R8 2.49945 -0.00000 -0.00000 0.00000 -0.00000 2.49945 R9 2.55994 -0.00001 0.00001 -0.00001 -0.00000 2.55994 R10 2.49642 -0.00001 -0.00000 -0.00001 -0.00001 2.49641 R11 2.53328 -0.00000 0.00000 -0.00001 -0.00000 2.53328 R12 2.74564 -0.00000 -0.00000 -0.00001 -0.00001 2.74564 R13 2.45951 0.00001 0.00000 0.00000 0.00001 2.45952 R14 2.60212 0.00000 0.00000 0.00000 0.00001 2.60213 R15 2.19176 0.00001 0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86816 -0.00000 0.00001 -0.00000 0.00001 2.86817 R19 2.05288 -0.00000 -0.00000 -0.00000 -0.00001 2.05287 R20 2.06539 -0.00000 -0.00001 -0.00000 -0.00001 2.06538 R21 2.97092 -0.00001 -0.00001 -0.00003 -0.00004 2.97088 R22 2.77606 0.00000 -0.00001 -0.00000 -0.00001 2.77605 R23 2.79510 -0.00000 -0.00001 -0.00001 -0.00001 2.79509 R24 2.77685 -0.00001 -0.00001 -0.00001 -0.00002 2.77683 R25 2.99432 0.00001 0.00002 0.00003 0.00005 2.99438 R26 2.54457 -0.00000 0.00000 -0.00000 0.00000 2.54457 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04475 R28 2.73732 0.00000 0.00000 0.00000 0.00001 2.73733 R29 2.55277 0.00001 0.00000 0.00001 0.00001 2.55279 R30 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52551 0.00000 0.00000 0.00001 0.00001 2.52551 R32 2.79150 -0.00000 -0.00000 -0.00000 -0.00001 2.79150 R33 2.05061 -0.00000 -0.00000 -0.00000 -0.00001 2.05061 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 -0.00000 -0.00000 -0.00000 -0.00001 2.04106 R36 2.78906 0.00000 0.00000 0.00000 0.00000 2.78906 R37 2.64652 0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64550 -0.00000 0.00001 -0.00000 0.00001 2.64550 R39 2.61820 0.00000 -0.00000 0.00001 0.00000 2.61820 R40 2.04909 -0.00000 -0.00000 -0.00000 -0.00001 2.04908 R41 2.64503 -0.00000 0.00000 -0.00000 0.00000 2.64503 R42 2.04838 -0.00000 -0.00000 -0.00000 -0.00001 2.04838 R43 2.64383 0.00000 0.00000 0.00000 0.00001 2.64383 R44 2.71249 -0.00000 -0.00001 -0.00000 -0.00001 2.71248 R45 2.61925 0.00000 -0.00001 0.00000 -0.00000 2.61925 R46 2.04860 -0.00000 -0.00000 -0.00000 -0.00001 2.04859 R47 2.04720 -0.00000 -0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 0.00000 1.55395 A2 1.86585 -0.00000 0.00000 -0.00002 -0.00002 1.86584 A3 1.79409 -0.00001 0.00001 -0.00002 -0.00001 1.79408 A4 1.79347 -0.00001 0.00001 -0.00002 -0.00001 1.79346 A5 1.90989 0.00001 -0.00001 0.00002 0.00001 1.90990 A6 2.09553 -0.00001 -0.00001 -0.00002 -0.00003 2.09551 A7 2.27751 0.00000 0.00002 -0.00000 0.00001 2.27752 A8 1.94977 -0.00000 -0.00000 -0.00000 -0.00000 1.94977 A9 2.00071 0.00001 -0.00001 0.00002 0.00001 2.00073 A10 2.15861 -0.00001 0.00001 -0.00001 0.00000 2.15861 A11 2.12386 -0.00001 -0.00000 -0.00001 -0.00001 2.12384 A12 1.92658 0.00000 -0.00000 -0.00000 -0.00000 1.92658 A13 2.21245 0.00000 0.00001 0.00001 0.00002 2.21247 A14 2.14415 -0.00000 -0.00001 -0.00001 -0.00002 2.14413 A15 1.92539 -0.00001 -0.00000 -0.00002 -0.00002 1.92537 A16 1.88916 0.00000 0.00001 0.00001 0.00001 1.88917 A17 1.90510 0.00000 0.00000 0.00000 0.00001 1.90511 A18 1.96091 0.00000 0.00001 -0.00000 0.00000 1.96091 A19 1.87636 0.00000 -0.00001 0.00001 -0.00001 1.87636 A20 1.90636 -0.00000 -0.00000 0.00000 0.00000 1.90636 A21 1.97524 -0.00000 0.00000 -0.00001 -0.00000 1.97523 A22 2.00705 0.00000 -0.00001 -0.00000 -0.00001 2.00704 A23 2.00706 0.00000 -0.00001 0.00001 -0.00000 2.00706 A24 2.11542 -0.00000 0.00000 -0.00001 -0.00001 2.11541 A25 2.11056 -0.00000 0.00000 0.00001 0.00001 2.11057 A26 2.02750 0.00000 0.00001 0.00003 0.00004 2.02754 A27 2.16568 -0.00000 0.00001 -0.00001 0.00000 2.16568 A28 1.94970 -0.00000 0.00000 -0.00000 -0.00000 1.94970 A29 2.07590 0.00000 0.00000 -0.00000 -0.00000 2.07590 A30 2.09373 -0.00000 -0.00002 -0.00002 -0.00004 2.09369 A31 2.09888 0.00000 0.00000 0.00000 0.00001 2.09888 A32 2.08227 -0.00000 -0.00000 -0.00000 -0.00001 2.08227 A33 2.10191 -0.00000 0.00000 0.00000 0.00000 2.10191 A34 2.10872 -0.00000 0.00001 0.00000 0.00001 2.10873 A35 2.07577 0.00000 -0.00000 0.00001 0.00001 2.07578 A36 2.08250 -0.00000 -0.00001 -0.00001 -0.00001 2.08248 A37 2.03571 0.00000 0.00001 0.00001 0.00001 2.03572 A38 2.06337 -0.00000 -0.00001 -0.00000 -0.00001 2.06336 A39 2.16900 -0.00000 0.00001 -0.00000 0.00001 2.16900 A40 2.12826 -0.00001 -0.00001 -0.00002 -0.00003 2.12823 A41 2.06148 -0.00001 -0.00000 -0.00001 -0.00002 2.06147 A42 2.11563 0.00000 -0.00001 -0.00000 -0.00001 2.11562 A43 2.10078 0.00001 0.00001 0.00002 0.00002 2.10080 A44 2.19276 0.00000 -0.00000 0.00001 0.00000 2.19277 A45 2.02780 -0.00000 0.00001 0.00000 0.00001 2.02781 A46 2.13205 0.00000 0.00001 0.00000 0.00001 2.13207 A47 1.92849 -0.00000 0.00000 -0.00001 -0.00001 1.92848 A48 1.94509 -0.00000 -0.00001 0.00000 -0.00000 1.94508 A49 1.99223 0.00000 -0.00000 -0.00000 -0.00001 1.99223 A50 2.19562 0.00000 0.00000 0.00000 0.00001 2.19562 A51 2.09524 -0.00000 0.00000 -0.00000 -0.00000 2.09523 A52 1.93191 0.00000 -0.00000 0.00001 0.00000 1.93191 A53 2.10263 -0.00000 0.00001 -0.00001 0.00000 2.10263 A54 2.24859 -0.00000 -0.00000 -0.00000 -0.00000 2.24859 A55 1.99686 -0.00000 0.00000 -0.00000 0.00000 1.99687 A56 2.07788 -0.00000 0.00000 0.00000 0.00000 2.07789 A57 2.20840 0.00000 -0.00000 0.00000 -0.00000 2.20839 A58 2.11859 0.00000 -0.00000 0.00000 -0.00000 2.11859 A59 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A60 2.07686 -0.00000 0.00000 -0.00000 0.00000 2.07686 A61 2.10765 0.00000 -0.00000 0.00000 -0.00000 2.10765 A62 2.10215 0.00000 0.00000 0.00000 0.00001 2.10216 A63 2.07332 -0.00000 -0.00000 -0.00000 -0.00001 2.07331 A64 2.08883 -0.00000 -0.00000 -0.00000 -0.00001 2.08883 A65 2.09944 -0.00000 -0.00000 -0.00000 -0.00000 2.09944 A66 2.09489 0.00000 0.00000 0.00001 0.00001 2.09490 A67 2.09648 0.00000 0.00000 0.00001 0.00001 2.09649 A68 2.09259 -0.00000 -0.00000 -0.00000 -0.00001 2.09258 A69 2.09411 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A70 2.08894 -0.00000 -0.00000 -0.00001 -0.00001 2.08893 A71 2.09469 0.00000 0.00000 0.00001 0.00001 2.09470 A72 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A73 2.10758 0.00000 -0.00000 0.00000 0.00000 2.10758 A74 2.07937 -0.00000 0.00000 0.00000 0.00000 2.07937 A75 2.09624 -0.00000 -0.00000 -0.00001 -0.00001 2.09623 A76 3.14135 0.00000 0.00001 0.00001 0.00002 3.14137 A77 3.14148 0.00001 -0.00019 0.00030 0.00011 3.14159 D1 0.00735 -0.00000 0.00002 -0.00006 -0.00004 0.00731 D2 3.13352 -0.00000 0.00002 -0.00003 -0.00001 3.13351 D3 -0.00840 0.00000 -0.00002 0.00007 0.00005 -0.00835 D4 3.12247 0.00000 -0.00000 0.00003 0.00003 3.12249 D5 -0.84995 0.00000 0.00004 -0.00002 0.00002 -0.84992 D6 1.68463 -0.00000 0.00003 -0.00005 -0.00002 1.68461 D7 2.90735 0.00000 0.00004 -0.00003 0.00001 2.90736 D8 -0.00810 0.00000 -0.00004 0.00007 0.00003 -0.00807 D9 3.13425 -0.00000 -0.00001 0.00000 -0.00000 3.13424 D10 0.00721 -0.00000 0.00005 -0.00007 -0.00002 0.00719 D11 -3.13133 -0.00000 -0.00001 -0.00002 -0.00004 -3.13137 D12 -0.00067 -0.00000 0.00002 -0.00000 0.00001 -0.00066 D13 3.11905 0.00000 -0.00000 0.00003 0.00003 3.11908 D14 0.00555 -0.00000 0.00002 -0.00004 -0.00003 0.00552 D15 -3.13678 0.00000 -0.00001 0.00002 0.00001 -3.13677 D16 -0.00437 0.00000 -0.00004 0.00005 0.00001 -0.00436 D17 3.13431 0.00000 0.00002 0.00000 0.00002 3.13433 D18 -3.12107 0.00000 -0.00002 0.00001 -0.00001 -3.12108 D19 0.01761 -0.00000 0.00004 -0.00004 0.00000 0.01761 D20 -0.84121 0.00000 -0.00005 -0.00001 -0.00006 -0.84128 D21 -2.99318 0.00000 -0.00006 -0.00000 -0.00006 -2.99324 D22 1.21683 -0.00000 -0.00007 -0.00001 -0.00008 1.21675 D23 2.27325 0.00000 -0.00008 0.00003 -0.00004 2.27321 D24 0.12129 0.00000 -0.00009 0.00004 -0.00004 0.12125 D25 -1.95189 -0.00000 -0.00009 0.00004 -0.00006 -1.95195 D26 -0.00409 0.00000 -0.00002 0.00003 0.00002 -0.00408 D27 -3.13124 0.00000 -0.00001 0.00000 -0.00001 -3.13125 D28 -0.00267 0.00000 -0.00000 0.00002 0.00002 -0.00265 D29 -3.13507 0.00000 -0.00000 -0.00000 -0.00001 -3.13508 D30 1.17312 -0.00000 0.00002 -0.00001 0.00001 1.17313 D31 -1.31941 -0.00000 0.00003 0.00002 0.00006 -1.31935 D32 -2.62477 -0.00000 0.00001 0.00000 0.00002 -2.62475 D33 -3.00044 -0.00000 0.00003 -0.00001 0.00002 -3.00042 D34 0.79022 0.00000 0.00004 0.00002 0.00006 0.79028 D35 -0.51515 -0.00000 0.00003 -0.00000 0.00002 -0.51512 D36 -0.90251 -0.00000 0.00002 -0.00001 0.00002 -0.90250 D37 2.88814 0.00000 0.00004 0.00003 0.00006 2.88821 D38 1.58278 -0.00000 0.00002 0.00000 0.00002 1.58280 D39 -0.03394 0.00000 0.00000 0.00003 0.00004 -0.03390 D40 -2.58401 0.00000 -0.00004 -0.00000 -0.00004 -2.58405 D41 2.44768 -0.00000 -0.00001 -0.00000 -0.00001 2.44767 D42 -0.10239 -0.00000 -0.00005 -0.00004 -0.00009 -0.10248 D43 0.07932 -0.00000 0.00001 -0.00001 -0.00000 0.07932 D44 2.67337 -0.00000 0.00001 0.00002 0.00003 2.67340 D45 -2.39489 -0.00000 0.00001 -0.00002 -0.00001 -2.39490 D46 0.19916 0.00000 0.00001 0.00001 0.00002 0.19918 D47 -2.89178 0.00000 -0.00004 -0.00003 -0.00007 -2.89186 D48 0.26665 0.00000 -0.00004 -0.00004 -0.00008 0.26657 D49 -0.27043 0.00000 0.00000 -0.00001 -0.00000 -0.27044 D50 2.88800 0.00000 0.00000 -0.00002 -0.00001 2.88799 D51 2.28743 -0.00000 -0.00004 -0.00004 -0.00008 2.28734 D52 -0.83732 -0.00000 -0.00004 -0.00005 -0.00009 -0.83741 D53 0.05079 0.00000 0.00003 0.00006 0.00009 0.05088 D54 3.08332 0.00000 0.00005 0.00003 0.00008 3.08340 D55 -2.52193 -0.00000 -0.00001 0.00002 0.00001 -2.52193 D56 0.51060 -0.00000 0.00000 -0.00001 -0.00001 0.51059 D57 1.21009 -0.00000 0.00002 0.00005 0.00007 1.21016 D58 -2.04056 -0.00000 0.00003 0.00002 0.00005 -2.04051 D59 -0.22682 0.00000 0.00002 0.00004 0.00006 -0.22676 D60 -2.56748 0.00000 0.00001 0.00004 0.00006 -2.56742 D61 2.28243 0.00000 -0.00002 0.00001 -0.00001 2.28242 D62 -0.05823 0.00000 -0.00002 0.00001 -0.00001 -0.05824 D63 3.13135 0.00000 -0.00001 -0.00001 -0.00001 3.13133 D64 -0.20466 0.00000 -0.00000 0.00001 0.00001 -0.20465 D65 -0.02728 0.00000 -0.00001 0.00001 -0.00000 -0.02729 D66 2.91990 0.00000 -0.00000 0.00002 0.00002 2.91991 D67 -2.84015 0.00000 0.00001 0.00003 0.00004 -2.84011 D68 0.47927 0.00000 -0.00001 0.00001 0.00000 0.47928 D69 0.49217 0.00000 0.00000 0.00002 0.00002 0.49219 D70 -2.47160 0.00000 -0.00001 -0.00000 -0.00002 -2.47162 D71 -0.25763 -0.00000 -0.00000 -0.00004 -0.00005 -0.25768 D72 2.69421 -0.00000 0.00001 -0.00002 -0.00001 2.69420 D73 2.77562 0.00000 0.00002 0.00001 0.00002 2.77564 D74 -0.25349 0.00000 -0.00000 0.00004 0.00004 -0.25344 D75 -0.06597 -0.00000 -0.00014 -0.00007 -0.00021 -0.06618 D76 3.05937 -0.00000 -0.00014 -0.00004 -0.00018 3.05919 D77 1.26739 -0.00000 -0.00014 -0.00010 -0.00024 1.26715 D78 -1.89046 -0.00000 -0.00015 -0.00006 -0.00021 -1.89067 D79 -2.68175 -0.00000 -0.00013 -0.00011 -0.00024 -2.68199 D80 0.44359 -0.00000 -0.00014 -0.00007 -0.00021 0.44338 D81 0.00815 -0.00000 0.00002 -0.00007 -0.00005 0.00810 D82 3.13974 -0.00000 0.00002 -0.00004 -0.00002 3.13972 D83 -3.12158 -0.00000 -0.00000 -0.00002 -0.00002 -3.12160 D84 0.01002 -0.00000 -0.00000 0.00001 0.00000 0.01002 D85 -2.95315 -0.00000 -0.00004 -0.00002 -0.00006 -2.95321 D86 0.18885 -0.00000 -0.00004 -0.00002 -0.00006 0.18878 D87 0.19886 -0.00000 -0.00004 -0.00005 -0.00009 0.19877 D88 -2.94233 -0.00000 -0.00004 -0.00005 -0.00009 -2.94242 D89 -3.13236 -0.00000 -0.00000 -0.00001 -0.00001 -3.13236 D90 0.02168 -0.00000 -0.00000 -0.00001 -0.00002 0.02167 D91 0.00883 -0.00000 -0.00000 -0.00000 -0.00000 0.00883 D92 -3.12031 -0.00000 -0.00000 -0.00001 -0.00001 -3.12033 D93 3.13433 0.00000 0.00000 0.00001 0.00001 3.13434 D94 -0.00623 0.00000 0.00000 0.00001 0.00001 -0.00622 D95 -0.00686 0.00000 0.00000 0.00000 0.00000 -0.00686 D96 3.13576 0.00000 0.00000 0.00001 0.00001 3.13577 D97 -0.00478 0.00000 -0.00000 0.00000 0.00000 -0.00478 D98 -3.14011 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D99 3.12457 0.00000 0.00000 0.00001 0.00001 3.12457 D100 -0.01076 0.00000 0.00000 0.00000 0.00000 -0.01076 D101 -0.00133 -0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13955 -0.00000 0.00001 -0.00001 -0.00000 -3.13955 D103 3.13401 0.00000 0.00000 0.00000 0.00001 3.13402 D104 -0.00420 -0.00000 0.00001 -0.00000 0.00000 -0.00420 D105 0.00327 0.00000 -0.00000 0.00000 -0.00000 0.00327 D106 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 -0.00001 0.00001 0.00000 3.14149 D108 -0.00182 0.00000 -0.00000 0.00001 0.00000 -0.00182 D109 0.00089 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14144 -0.00000 0.00000 -0.00001 -0.00001 3.14143 D111 -3.13899 0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00157 -0.00000 -0.00000 -0.00000 -0.00001 0.00156 Item Value Threshold Converged? Maximum Force 0.000015 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000792 0.000006 NO RMS Displacement 0.000189 0.000004 NO Predicted change in Energy=-4.220503D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.703225 5.253303 7.300091 2 9 0 -1.095071 8.019142 3.887160 3 9 0 3.921284 9.708184 4.017939 4 8 0 3.114502 5.637898 4.848864 5 1 0 3.291173 5.419328 3.912171 6 7 0 5.238771 7.464232 0.931954 7 7 0 4.373381 6.037384 2.444455 8 7 0 4.968039 7.082680 3.068034 9 7 0 2.058865 7.509253 8.470561 10 7 0 -0.512218 9.399561 15.388435 11 6 0 4.559682 6.315677 1.166567 12 6 0 5.472955 7.920282 2.151207 13 6 0 4.956345 7.167364 4.518446 14 6 0 3.554987 6.926071 5.049107 15 6 0 2.442768 8.032235 4.944534 16 6 0 1.083300 7.560132 4.602929 17 6 0 0.139165 8.436633 4.211151 18 6 0 0.379649 9.856221 4.369832 19 6 0 1.668441 10.259659 4.336339 20 6 0 2.682496 9.397565 4.457048 21 6 0 3.104082 7.548754 6.300900 22 6 0 2.323204 6.880620 7.362001 23 6 0 1.047846 5.474226 8.868941 24 6 0 1.335674 6.724829 9.341057 25 6 0 0.939870 7.282820 10.648839 26 6 0 0.404148 6.470810 11.656308 27 6 0 0.026819 7.010219 12.875425 28 6 0 0.187622 8.381355 13.106195 29 6 0 0.728347 9.202192 12.110603 30 6 0 1.100102 8.651770 10.894069 31 6 0 -0.199409 8.944641 14.368430 32 1 0 4.192819 5.666380 0.385101 33 1 0 5.989483 8.831660 2.412059 34 1 0 0.852034 6.506400 4.686412 35 1 0 -0.453033 10.488716 4.672297 36 1 0 3.745232 8.323634 6.708333 37 1 0 0.486177 4.683530 9.344234 38 1 0 0.288105 5.404281 11.498765 39 1 0 -0.385743 6.374430 13.650358 40 1 0 0.853489 10.263685 12.291644 41 1 0 1.519348 9.281112 10.118334 42 1 0 5.344917 8.140393 4.805404 43 1 0 5.602127 6.386733 4.928471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208495 0.000000 3 F 5.961398 5.294694 0.000000 4 O 2.854494 4.931096 4.231851 0.000000 5 H 3.745284 5.098901 4.336186 0.977946 0.000000 6 N 7.611929 7.011328 4.036632 4.815620 4.105663 7 N 5.596582 5.992724 4.019330 2.743273 1.925450 8 N 5.649419 6.189445 2.981826 2.948618 2.508224 9 N 2.566279 5.587025 5.303748 4.211061 5.163845 10 N 9.355263 11.598474 12.208168 11.763748 12.728420 11 C 6.848949 6.502281 4.477385 4.013383 3.154504 12 C 6.916260 6.794282 3.014791 4.248403 3.757118 13 C 4.688707 6.143589 2.788839 2.416781 2.489176 14 C 3.360670 4.916092 2.989587 1.376051 1.905912 15 C 3.717262 3.692494 2.419378 2.488621 2.934766 16 C 3.602839 2.338443 3.607006 2.807357 3.151967 17 C 4.703341 1.342612 3.994822 4.134275 4.373634 18 C 5.614724 2.404711 3.562151 5.050064 5.326579 19 C 5.817958 3.585900 2.341113 4.869748 5.122693 20 C 5.120232 4.061384 1.350517 3.804635 4.061250 21 C 2.868777 4.866239 3.246978 2.399977 3.205540 22 C 1.742518 5.005532 4.661730 2.913138 3.869582 23 C 1.714531 5.990561 7.050905 4.523149 5.441057 24 C 2.542838 6.109726 6.627320 4.952318 5.916174 25 C 3.989457 7.099539 7.664206 6.408940 7.374546 26 C 4.706012 8.062545 9.010855 7.374352 8.331398 27 C 6.081237 9.114026 10.044946 8.708774 9.670929 28 C 6.767023 9.314885 9.914489 9.180234 10.145724 29 C 6.299614 8.505849 8.714476 8.433908 9.385757 30 C 4.982972 7.369923 7.507079 7.048811 7.999773 31 C 8.198012 10.560103 11.166726 10.608426 11.573476 32 H 7.361100 6.764739 5.441270 4.592249 3.648865 33 H 7.420883 7.281965 2.761266 4.940005 4.601654 34 H 3.020943 2.591989 4.485373 2.428878 2.780391 35 H 6.242139 2.669729 4.491333 6.024029 6.347879 36 H 3.734556 5.610728 3.030873 3.326955 4.057054 37 H 2.446296 6.588346 8.088048 5.294078 6.157655 38 H 4.433308 8.166222 9.364097 7.229404 8.159354 39 H 6.778392 9.926139 11.065617 9.500552 10.452952 40 H 7.123312 8.914606 8.841615 9.050142 9.981266 41 H 4.919304 6.874248 6.570122 6.601882 7.521250 42 H 5.274531 6.506253 2.259380 3.352480 3.524192 43 H 4.702200 6.971481 3.832275 2.599109 2.703562 6 7 8 9 10 6 N 0.000000 7 N 2.252211 0.000000 8 N 2.186714 1.354663 0.000000 9 N 8.181957 6.620977 6.150817 0.000000 10 N 15.678304 14.237975 13.681865 7.618446 0.000000 11 C 1.354764 1.321042 2.090604 7.811981 15.410907 12 C 1.322650 2.200082 1.340556 7.194386 14.602560 13 C 3.609823 2.432723 1.452929 4.912382 12.371118 14 C 4.480591 2.871193 2.438421 3.779527 11.382531 15 C 4.923521 3.735920 3.286321 3.585214 10.939680 16 C 5.545557 4.219290 4.204172 3.989096 11.056957 17 C 6.140414 5.177471 5.143727 4.763176 11.237580 18 C 6.414957 5.851537 5.517293 5.014379 11.064067 19 C 5.670230 5.359434 4.752803 4.980858 11.297958 20 C 4.764306 4.266198 3.537197 4.479165 11.388653 21 C 5.778376 4.332151 3.760716 2.408623 9.954215 22 C 7.084253 5.394120 5.047190 1.301522 8.877405 23 C 9.193462 7.256056 7.183701 2.306990 7.768260 24 C 9.300210 7.567257 7.257614 1.376986 6.865834 25 C 10.626915 8.980648 8.586898 2.459333 5.390076 26 C 11.805602 10.039966 9.744841 3.737036 4.831778 27 C 13.039060 11.342141 10.982069 4.876584 3.509236 28 C 13.212394 11.691342 11.193910 5.074565 2.595215 29 C 12.178942 10.804477 10.209573 4.229212 3.510290 30 C 10.852768 9.431084 8.869600 2.845692 4.833021 31 C 14.570666 13.097470 12.564568 6.476496 1.159833 32 H 2.150659 2.100281 3.131293 8.562978 16.160880 33 H 2.150381 3.228128 2.128986 7.341932 14.525184 34 H 5.852936 4.200742 4.460128 4.096576 11.169819 35 H 7.452134 6.933391 6.600209 5.441841 10.771507 36 H 6.027918 4.878747 4.035716 2.571478 9.727675 37 H 10.054149 8.034316 8.076738 3.349830 7.731113 38 H 11.849472 9.953433 9.787544 4.091029 5.633144 39 H 13.949216 12.179291 11.880664 5.839026 3.491179 40 H 12.494407 11.279113 10.588829 4.862150 3.493133 41 H 10.075949 8.806571 8.150663 2.479056 5.649359 42 H 3.933456 3.307659 2.068634 4.962848 12.161089 43 H 4.155139 2.793241 2.085098 5.134312 12.484919 11 12 13 14 15 11 C 0.000000 12 C 2.092449 0.000000 13 C 3.481064 2.537241 0.000000 14 C 4.056614 3.614538 1.517771 0.000000 15 C 4.658426 4.122771 2.692142 1.572122 0.000000 16 C 5.044055 5.040806 3.893827 2.590433 1.479097 17 C 5.771388 5.741019 4.991062 3.827768 2.451116 18 C 6.345789 5.883189 5.310196 4.373781 2.813123 19 C 5.827669 4.972104 4.517274 3.896139 2.435343 20 C 4.883557 3.909723 3.185586 2.687016 1.469434 21 C 5.477283 4.792655 2.598746 1.469025 1.584556 22 C 6.610930 6.176909 3.886060 2.620845 2.680422 23 C 8.506915 8.407897 6.088505 4.794240 4.887759 24 C 8.796814 8.380940 6.046708 4.835978 4.718515 25 C 10.195680 9.652200 7.329879 6.190566 5.946379 26 C 11.283935 10.869256 8.494514 7.334177 7.186232 27 C 12.574840 12.062233 9.703815 8.585237 8.353464 28 C 12.881640 12.172062 9.897673 8.852889 8.474684 29 C 11.949186 11.106042 8.925097 7.939480 7.460603 30 C 10.585383 9.802783 7.597542 6.570241 6.130542 31 C 14.277590 13.508721 11.258894 10.247921 9.829720 32 H 1.080214 3.136550 4.463234 4.873049 5.426636 33 H 3.150516 1.079562 2.876477 4.063504 4.430767 34 H 5.115891 5.457035 4.160584 2.759280 2.219287 35 H 7.404844 6.933259 6.349522 5.375746 3.807108 36 H 5.950328 4.890309 2.756694 2.177707 2.211858 37 H 9.280711 9.331889 7.031363 5.735390 5.865103 38 H 11.217456 10.981337 8.580547 7.388264 7.382862 39 H 13.427796 12.997864 10.609357 9.477086 9.302696 40 H 12.372954 11.386811 9.318973 8.419744 7.841250 41 H 9.908157 8.997665 6.902147 5.948706 5.401908 42 H 4.145759 2.666384 1.086333 2.176653 2.907495 43 H 3.904313 3.175162 1.092950 2.120430 3.562231 16 17 18 19 20 16 C 0.000000 17 C 1.346527 0.000000 18 C 2.412775 1.448531 0.000000 19 C 2.775050 2.382809 1.350876 0.000000 20 C 2.440260 2.729906 2.349697 1.336445 0.000000 21 C 2.639468 3.734449 4.059058 3.642741 2.644924 22 C 3.100254 4.137518 4.645932 4.582712 3.860421 23 C 4.748802 5.594333 6.315881 6.620422 6.126130 24 C 4.817809 5.538758 5.952535 6.136200 5.728088 25 C 6.053966 6.589100 6.808977 7.017125 6.771054 26 C 7.169241 7.704871 8.034571 8.338810 8.098525 27 C 8.357795 8.781624 8.976042 9.282767 9.144458 28 C 8.589655 8.895347 8.862061 9.090171 9.058963 29 C 7.693343 7.958301 7.776174 7.901974 7.901504 30 C 6.385169 6.755077 6.673486 6.775849 6.670488 31 C 9.946216 10.175608 10.056751 10.288876 10.331795 32 H 5.571847 6.224554 6.926262 6.563762 5.725694 33 H 5.521533 6.133433 6.029331 4.940996 3.929172 34 H 1.082037 2.111837 3.397745 3.856945 3.429582 35 H 3.307829 2.185040 1.088529 2.160089 3.326933 36 H 3.478727 4.387756 4.375449 3.699677 2.711276 37 H 5.577756 6.368260 7.177238 7.587487 7.136563 38 H 7.268602 7.894723 8.405345 8.762440 8.441871 39 H 9.242291 9.676095 9.941672 10.298816 10.152358 40 H 8.153425 8.315211 7.946424 7.996940 8.091744 41 H 5.794100 6.124774 5.888543 5.866110 5.780712 42 H 4.305704 5.247928 5.271402 4.269402 2.964847 43 H 4.680026 5.878826 6.294736 5.551942 4.220378 21 22 23 24 25 21 C 0.000000 22 C 1.477196 0.000000 23 C 3.889294 2.423912 0.000000 24 C 3.612295 2.217240 1.367387 0.000000 25 C 4.864063 3.588688 2.539825 1.475909 0.000000 26 C 6.093603 4.721419 3.029347 2.508516 1.400483 27 C 7.279007 5.973946 4.410633 3.779723 2.421912 28 C 7.450570 6.309412 5.210154 4.270639 2.794861 29 C 6.490811 5.521095 4.950575 3.765177 2.421876 30 C 5.131255 4.136237 3.768376 2.486049 1.399941 31 C 8.828736 7.727471 6.621465 5.706007 4.230243 32 H 6.302805 7.324409 9.050045 9.460060 10.887556 33 H 5.009438 6.461430 8.796787 8.608583 9.784786 34 H 2.960539 3.076225 4.312456 4.684799 6.013409 35 H 4.893750 5.287755 6.708917 6.258086 6.923655 36 H 1.085133 2.128787 4.479201 3.910676 4.947821 37 H 4.932020 3.482976 1.080081 2.211008 2.943491 38 H 6.288584 4.840870 2.738261 2.738056 2.162424 39 H 8.220246 6.865716 5.072227 4.653614 3.404635 40 H 6.951621 6.156831 5.889957 4.632706 3.404676 41 H 4.481657 3.742448 4.034313 2.678149 2.147185 42 H 2.758240 4.153789 6.487342 6.216913 7.367877 43 H 3.078000 4.113068 6.091096 6.147183 7.433857 26 27 28 29 30 26 C 0.000000 27 C 1.385491 0.000000 28 C 2.408160 1.399688 0.000000 29 C 2.787820 2.425251 1.399057 0.000000 30 C 2.412870 2.787902 2.408162 1.386046 0.000000 31 C 3.720178 2.454024 1.435382 2.454556 3.720979 32 H 11.918105 13.235167 13.610250 12.727605 11.354111 33 H 11.055574 12.180026 12.174929 11.039865 9.791982 34 H 6.984363 8.245893 8.651569 7.899444 6.572606 35 H 8.102761 8.923089 8.716768 7.640628 6.670610 36 H 6.251260 7.320156 7.320693 6.249639 4.962335 37 H 2.923488 4.253681 5.283502 5.303749 4.304162 38 H 1.084329 2.131314 3.384803 3.871988 3.401643 39 H 2.146963 1.083954 2.156991 3.407093 3.871839 40 H 3.871880 3.407231 2.156394 1.084067 2.147628 41 H 3.392172 3.871195 3.392693 2.145005 1.083330 42 H 8.610087 9.730607 9.775423 8.706669 7.439880 43 H 8.502344 9.727635 10.008524 9.124888 7.809416 31 32 33 34 35 31 C 0.000000 32 H 15.019059 0.000000 33 H 13.463653 4.165999 0.000000 34 H 10.039523 5.510694 6.080534 0.000000 35 H 9.821582 7.951032 7.025704 4.190733 0.000000 36 H 8.638456 6.873470 4.873677 3.970025 5.143778 37 H 6.623416 9.745319 9.774887 5.015178 7.510612 38 H 4.583317 11.782572 11.261477 6.923932 8.544087 39 H 2.675133 14.051035 13.152218 9.049963 9.876105 40 H 2.676099 13.192881 11.226546 8.482733 7.733828 41 H 4.596809 10.721453 8.920246 6.135969 5.916748 42 H 11.083223 5.194915 2.573211 4.782269 6.256882 43 H 11.371611 4.811160 3.529878 4.757762 7.318255 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589581 2.280508 0.000000 39 H 8.309997 4.707662 2.454508 0.000000 40 H 6.580223 6.321413 4.956018 4.302104 0.000000 41 H 4.183232 4.775399 4.295505 4.955136 2.476307 42 H 2.492732 7.493880 8.823760 10.686080 8.984715 43 H 3.219869 6.969420 8.507221 10.579511 9.581057 41 42 43 41 H 0.000000 42 H 6.645558 0.000000 43 H 7.209799 1.776690 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251413 0.0642750 0.0619065 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1581337982 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1240078937 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000150 0.000045 -0.000035 Rot= 1.000000 -0.000001 -0.000002 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1313. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3337 1233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1313. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3337 1233. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 5 cycles NFock= 5 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 0.000000218 -0.000005479 0.000001374 2 9 -0.000001909 -0.000005094 0.000000306 3 9 -0.000003842 0.000001183 0.000002363 4 8 0.000003244 -0.000008107 -0.000003970 5 1 -0.000000637 0.000001204 0.000004121 6 7 0.000003229 0.000009321 -0.000013537 7 7 0.000003202 0.000000123 0.000005130 8 7 -0.000003360 0.000001111 -0.000008564 9 7 -0.000000730 0.000000570 0.000003649 10 7 -0.000002300 -0.000000739 0.000000659 11 6 0.000001868 0.000003519 0.000013141 12 6 0.000000702 -0.000007737 0.000005224 13 6 -0.000002667 0.000000784 -0.000001191 14 6 0.000001428 0.000014572 0.000000456 15 6 0.000000004 -0.000007012 -0.000007058 16 6 -0.000000363 0.000004417 0.000000442 17 6 0.000001687 -0.000000880 -0.000000743 18 6 -0.000004281 -0.000004852 -0.000000648 19 6 0.000001599 0.000006612 -0.000003038 20 6 -0.000000339 -0.000001299 0.000002633 21 6 -0.000001013 -0.000003885 0.000008703 22 6 0.000001449 0.000000789 -0.000001818 23 6 0.000003056 0.000003011 -0.000004086 24 6 0.000002421 0.000000290 0.000000918 25 6 0.000000504 0.000003109 -0.000000016 26 6 0.000002242 -0.000001084 -0.000004537 27 6 -0.000000881 0.000003717 0.000004891 28 6 -0.000000562 -0.000005038 -0.000003841 29 6 -0.000002855 0.000002358 0.000004279 30 6 -0.000000806 -0.000008436 -0.000002702 31 6 -0.000001275 -0.000000959 0.000001377 32 1 0.000002020 0.000002195 0.000000013 33 1 -0.000001331 0.000002611 0.000000158 34 1 0.000000782 -0.000001480 -0.000001111 35 1 -0.000000735 -0.000002011 0.000000988 36 1 -0.000001741 0.000002889 -0.000001386 37 1 0.000002359 -0.000001701 -0.000001142 38 1 0.000000989 -0.000000882 0.000000485 39 1 0.000000711 -0.000001217 -0.000000510 40 1 -0.000002355 -0.000001655 -0.000000467 41 1 -0.000001313 0.000000312 -0.000000870 42 1 -0.000000456 0.000002739 0.000000385 43 1 0.000002038 0.000002110 -0.000000458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014572 RMS 0.000003736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010721 RMS 0.000001911 Search for a local minimum. Step number 19 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -5.27D-09 DEPred=-4.22D-09 R= 1.25D+00 Trust test= 1.25D+00 RLast= 6.78D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00166 0.00254 0.00687 0.01086 0.01113 Eigenvalues --- 0.01250 0.01454 0.01509 0.01656 0.01788 Eigenvalues --- 0.01829 0.01881 0.01925 0.02085 0.02095 Eigenvalues --- 0.02100 0.02151 0.02158 0.02185 0.02187 Eigenvalues --- 0.02211 0.02215 0.02217 0.02258 0.02339 Eigenvalues --- 0.02385 0.02401 0.02481 0.02503 0.02543 Eigenvalues --- 0.02718 0.02937 0.03072 0.04270 0.04512 Eigenvalues --- 0.04967 0.05168 0.05776 0.06514 0.06693 Eigenvalues --- 0.07736 0.08324 0.09217 0.10067 0.12061 Eigenvalues --- 0.13000 0.15625 0.15849 0.15882 0.15992 Eigenvalues --- 0.15999 0.16002 0.16007 0.16052 0.16257 Eigenvalues --- 0.16627 0.17212 0.17796 0.20414 0.20768 Eigenvalues --- 0.21987 0.22671 0.22778 0.22894 0.23541 Eigenvalues --- 0.23839 0.23968 0.24301 0.24615 0.24871 Eigenvalues --- 0.25004 0.25014 0.25786 0.25903 0.26899 Eigenvalues --- 0.29170 0.30144 0.30667 0.31344 0.32787 Eigenvalues --- 0.33221 0.33376 0.34555 0.34831 0.34979 Eigenvalues --- 0.35075 0.35201 0.35243 0.35336 0.35406 Eigenvalues --- 0.35415 0.35451 0.35682 0.35711 0.35816 Eigenvalues --- 0.35963 0.36023 0.36615 0.39733 0.40714 Eigenvalues --- 0.41974 0.42539 0.44044 0.45810 0.46547 Eigenvalues --- 0.46851 0.47722 0.48020 0.49064 0.49913 Eigenvalues --- 0.50112 0.51178 0.52044 0.52771 0.53998 Eigenvalues --- 0.55169 0.56603 0.57186 0.58426 0.60808 Eigenvalues --- 0.64307 0.67468 1.28649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.54561461D-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: 1.77237 -0.77237 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017578 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29288 0.00000 0.00001 0.00000 0.00001 3.29289 R2 3.23999 -0.00000 -0.00001 -0.00000 -0.00001 3.23998 R3 2.53717 0.00000 -0.00001 0.00001 -0.00000 2.53717 R4 2.55211 -0.00000 0.00001 -0.00000 0.00000 2.55211 R5 1.84805 -0.00000 -0.00002 -0.00000 -0.00002 1.84803 R6 2.60036 0.00001 0.00001 0.00001 0.00002 2.60038 R7 2.56013 0.00000 0.00001 0.00000 0.00002 2.56015 R8 2.49945 0.00000 -0.00000 0.00001 0.00000 2.49945 R9 2.55994 -0.00001 -0.00000 -0.00001 -0.00001 2.55993 R10 2.49641 -0.00000 -0.00001 -0.00000 -0.00001 2.49640 R11 2.53328 -0.00000 -0.00000 -0.00001 -0.00001 2.53328 R12 2.74564 -0.00000 -0.00000 0.00000 -0.00000 2.74564 R13 2.45952 0.00000 0.00000 0.00000 0.00001 2.45953 R14 2.60213 -0.00000 0.00001 -0.00000 0.00000 2.60213 R15 2.19177 0.00000 0.00000 -0.00000 0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 0.00001 0.00000 0.00001 2.86818 R19 2.05287 0.00000 -0.00000 0.00000 -0.00000 2.05287 R20 2.06538 0.00000 -0.00001 0.00000 -0.00001 2.06537 R21 2.97088 -0.00000 -0.00003 0.00000 -0.00003 2.97085 R22 2.77605 0.00000 -0.00001 -0.00000 -0.00001 2.77605 R23 2.79509 -0.00000 -0.00001 -0.00001 -0.00002 2.79507 R24 2.77683 0.00000 -0.00001 0.00000 -0.00001 2.77681 R25 2.99438 0.00000 0.00004 0.00002 0.00006 2.99444 R26 2.54457 -0.00000 0.00000 -0.00000 -0.00000 2.54457 R27 2.04475 0.00000 -0.00000 0.00000 -0.00000 2.04475 R28 2.73733 0.00000 0.00001 -0.00001 0.00000 2.73733 R29 2.55279 0.00000 0.00001 0.00001 0.00002 2.55280 R30 2.05702 -0.00000 -0.00000 0.00000 -0.00000 2.05702 R31 2.52551 0.00000 0.00001 0.00001 0.00001 2.52553 R32 2.79150 -0.00000 -0.00000 -0.00001 -0.00001 2.79148 R33 2.05061 -0.00000 -0.00001 0.00000 -0.00000 2.05060 R34 2.58399 0.00000 0.00000 -0.00000 0.00000 2.58399 R35 2.04106 -0.00000 -0.00000 0.00000 -0.00000 2.04105 R36 2.78906 0.00000 0.00000 -0.00000 0.00000 2.78907 R37 2.64653 -0.00000 0.00000 -0.00000 0.00000 2.64653 R38 2.64550 -0.00000 0.00000 -0.00001 -0.00000 2.64550 R39 2.61820 0.00000 0.00000 0.00000 0.00001 2.61821 R40 2.04908 -0.00000 -0.00001 0.00000 -0.00000 2.04908 R41 2.64503 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04838 -0.00000 -0.00000 0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 0.00000 2.64384 R44 2.71248 0.00000 -0.00001 0.00001 0.00000 2.71248 R45 2.61925 0.00000 -0.00000 0.00000 0.00000 2.61925 R46 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 0.00000 -0.00000 0.00000 -0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86584 0.00000 -0.00001 0.00002 0.00000 1.86584 A3 1.79408 -0.00001 -0.00001 -0.00002 -0.00002 1.79405 A4 1.79346 -0.00000 -0.00001 -0.00000 -0.00001 1.79344 A5 1.90990 0.00000 0.00001 -0.00000 0.00001 1.90991 A6 2.09551 -0.00000 -0.00002 0.00001 -0.00001 2.09550 A7 2.27752 0.00000 0.00001 -0.00000 0.00000 2.27752 A8 1.94977 -0.00000 -0.00000 -0.00000 -0.00000 1.94977 A9 2.00073 0.00001 0.00001 0.00001 0.00002 2.00075 A10 2.15861 -0.00000 0.00000 -0.00001 -0.00001 2.15860 A11 2.12384 -0.00000 -0.00001 0.00000 -0.00001 2.12384 A12 1.92658 0.00000 -0.00000 0.00001 0.00001 1.92659 A13 2.21247 -0.00000 0.00002 -0.00001 0.00001 2.21248 A14 2.14413 -0.00000 -0.00001 -0.00000 -0.00002 2.14411 A15 1.92537 0.00000 -0.00002 0.00002 0.00000 1.92537 A16 1.88917 0.00000 0.00001 -0.00000 0.00001 1.88918 A17 1.90511 -0.00000 0.00000 -0.00001 -0.00001 1.90510 A18 1.96091 -0.00000 0.00000 -0.00000 0.00000 1.96092 A19 1.87636 -0.00000 -0.00000 -0.00000 -0.00000 1.87635 A20 1.90636 0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97523 -0.00000 -0.00000 -0.00000 -0.00000 1.97523 A22 2.00704 0.00000 -0.00001 0.00001 -0.00000 2.00703 A23 2.00706 -0.00000 -0.00000 -0.00003 -0.00003 2.00703 A24 2.11541 -0.00000 -0.00001 0.00001 -0.00000 2.11540 A25 2.11057 0.00000 0.00001 0.00001 0.00002 2.11059 A26 2.02754 0.00000 0.00003 0.00000 0.00003 2.02757 A27 2.16568 -0.00000 0.00000 0.00002 0.00002 2.16570 A28 1.94970 -0.00000 -0.00000 0.00000 0.00000 1.94970 A29 2.07590 0.00000 -0.00000 0.00001 0.00001 2.07591 A30 2.09369 -0.00000 -0.00003 -0.00003 -0.00006 2.09363 A31 2.09888 0.00000 0.00000 0.00000 0.00000 2.09889 A32 2.08227 -0.00000 -0.00001 0.00000 -0.00000 2.08226 A33 2.10191 -0.00000 0.00000 -0.00000 -0.00000 2.10191 A34 2.10873 -0.00000 0.00001 -0.00001 -0.00000 2.10873 A35 2.07578 0.00000 0.00001 0.00000 0.00001 2.07579 A36 2.08248 -0.00000 -0.00001 0.00000 -0.00001 2.08248 A37 2.03572 0.00000 0.00001 0.00001 0.00002 2.03574 A38 2.06336 0.00000 -0.00001 -0.00000 -0.00001 2.06335 A39 2.16900 -0.00000 0.00001 -0.00001 -0.00001 2.16899 A40 2.12823 -0.00000 -0.00003 -0.00002 -0.00005 2.12819 A41 2.06147 -0.00000 -0.00001 0.00000 -0.00001 2.06145 A42 2.11562 -0.00000 -0.00001 -0.00001 -0.00002 2.11560 A43 2.10080 0.00000 0.00002 0.00002 0.00003 2.10084 A44 2.19277 0.00000 0.00000 0.00000 0.00001 2.19277 A45 2.02781 -0.00000 0.00001 0.00000 0.00001 2.02783 A46 2.13207 0.00000 0.00001 0.00001 0.00002 2.13209 A47 1.92848 -0.00000 -0.00001 -0.00002 -0.00003 1.92845 A48 1.94508 -0.00000 -0.00000 0.00000 0.00000 1.94508 A49 1.99223 0.00000 -0.00000 0.00000 -0.00000 1.99222 A50 2.19562 0.00000 0.00000 0.00000 0.00001 2.19563 A51 2.09523 -0.00000 -0.00000 -0.00000 -0.00001 2.09523 A52 1.93191 0.00000 0.00000 0.00001 0.00001 1.93192 A53 2.10263 -0.00000 0.00000 -0.00001 -0.00001 2.10262 A54 2.24859 -0.00000 -0.00000 0.00000 0.00000 2.24859 A55 1.99687 -0.00000 0.00000 -0.00000 -0.00000 1.99686 A56 2.07789 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A57 2.20839 0.00000 -0.00000 0.00001 0.00000 2.20839 A58 2.11859 0.00000 -0.00000 0.00000 0.00000 2.11859 A59 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 -0.00000 0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 0.00000 -0.00000 0.00000 0.00000 2.10765 A62 2.10216 0.00000 0.00001 0.00000 0.00001 2.10217 A63 2.07331 -0.00000 -0.00000 -0.00000 -0.00001 2.07331 A64 2.08883 0.00000 -0.00000 0.00000 -0.00000 2.08882 A65 2.09944 -0.00000 -0.00000 -0.00000 -0.00000 2.09943 A66 2.09490 0.00000 0.00001 0.00000 0.00001 2.09491 A67 2.09649 -0.00000 0.00001 -0.00000 0.00001 2.09650 A68 2.09258 0.00000 -0.00000 0.00000 -0.00000 2.09258 A69 2.09410 0.00000 -0.00000 -0.00000 -0.00000 2.09410 A70 2.08893 -0.00000 -0.00001 -0.00000 -0.00001 2.08892 A71 2.09470 0.00000 0.00001 0.00000 0.00001 2.09471 A72 2.09956 0.00000 0.00000 -0.00000 0.00000 2.09956 A73 2.10758 0.00000 0.00000 0.00000 0.00001 2.10759 A74 2.07937 -0.00000 0.00000 -0.00000 0.00000 2.07937 A75 2.09623 -0.00000 -0.00001 -0.00000 -0.00001 2.09622 A76 3.14137 0.00000 0.00001 -0.00001 0.00001 3.14138 A77 3.14159 -0.00000 0.00008 -0.00012 -0.00003 3.14156 D1 0.00731 0.00000 -0.00003 0.00008 0.00005 0.00736 D2 3.13351 0.00000 -0.00001 0.00005 0.00004 3.13355 D3 -0.00835 -0.00000 0.00003 -0.00009 -0.00006 -0.00841 D4 3.12249 -0.00000 0.00002 -0.00003 -0.00001 3.12249 D5 -0.84992 -0.00000 0.00002 -0.00005 -0.00003 -0.84995 D6 1.68461 -0.00000 -0.00002 -0.00003 -0.00005 1.68457 D7 2.90736 0.00000 0.00001 -0.00003 -0.00002 2.90735 D8 -0.00807 0.00000 0.00002 -0.00000 0.00002 -0.00805 D9 3.13424 0.00000 -0.00000 0.00002 0.00001 3.13425 D10 0.00719 -0.00000 -0.00002 -0.00004 -0.00006 0.00713 D11 -3.13137 0.00000 -0.00003 0.00002 -0.00001 -3.13137 D12 -0.00066 -0.00000 0.00001 -0.00007 -0.00006 -0.00072 D13 3.11908 -0.00000 0.00002 -0.00003 -0.00001 3.11907 D14 0.00552 0.00000 -0.00002 0.00005 0.00003 0.00555 D15 -3.13677 0.00000 0.00001 0.00003 0.00003 -3.13674 D16 -0.00436 0.00000 0.00001 0.00008 0.00008 -0.00428 D17 3.13433 0.00000 0.00002 0.00002 0.00003 3.13436 D18 -3.12108 0.00000 -0.00001 0.00003 0.00002 -3.12106 D19 0.01761 -0.00000 0.00000 -0.00003 -0.00003 0.01758 D20 -0.84128 0.00000 -0.00005 0.00002 -0.00003 -0.84131 D21 -2.99324 -0.00000 -0.00005 0.00001 -0.00004 -2.99328 D22 1.21675 0.00000 -0.00006 0.00002 -0.00004 1.21671 D23 2.27321 0.00000 -0.00003 0.00007 0.00004 2.27325 D24 0.12125 0.00000 -0.00003 0.00006 0.00003 0.12127 D25 -1.95195 0.00000 -0.00004 0.00007 0.00003 -1.95192 D26 -0.00408 -0.00000 0.00001 -0.00005 -0.00004 -0.00411 D27 -3.13125 -0.00000 -0.00000 -0.00002 -0.00002 -3.13127 D28 -0.00265 -0.00000 0.00001 -0.00002 -0.00001 -0.00266 D29 -3.13508 0.00000 -0.00000 0.00002 0.00001 -3.13506 D30 1.17313 -0.00000 0.00001 0.00002 0.00003 1.17317 D31 -1.31935 -0.00000 0.00004 0.00000 0.00005 -1.31930 D32 -2.62475 -0.00000 0.00001 -0.00001 -0.00000 -2.62475 D33 -3.00042 0.00000 0.00001 0.00003 0.00005 -3.00038 D34 0.79028 0.00000 0.00005 0.00001 0.00006 0.79034 D35 -0.51512 -0.00000 0.00002 -0.00001 0.00001 -0.51511 D36 -0.90250 0.00000 0.00001 0.00003 0.00004 -0.90246 D37 2.88821 0.00000 0.00005 0.00001 0.00006 2.88826 D38 1.58280 -0.00000 0.00002 -0.00001 0.00001 1.58281 D39 -0.03390 -0.00000 0.00003 -0.00004 -0.00001 -0.03391 D40 -2.58405 -0.00000 -0.00003 -0.00008 -0.00012 -2.58417 D41 2.44767 -0.00000 -0.00001 -0.00002 -0.00003 2.44764 D42 -0.10248 -0.00000 -0.00007 -0.00007 -0.00013 -0.10261 D43 0.07932 -0.00000 -0.00000 -0.00001 -0.00001 0.07931 D44 2.67340 -0.00000 0.00002 0.00001 0.00003 2.67342 D45 -2.39490 0.00000 -0.00000 0.00002 0.00001 -2.39488 D46 0.19918 0.00000 0.00002 0.00004 0.00005 0.19923 D47 -2.89186 0.00000 -0.00006 -0.00002 -0.00008 -2.89194 D48 0.26657 -0.00000 -0.00006 -0.00003 -0.00009 0.26648 D49 -0.27044 0.00000 -0.00000 0.00002 0.00002 -0.27042 D50 2.88799 0.00000 -0.00001 0.00002 0.00001 2.88800 D51 2.28734 -0.00000 -0.00006 -0.00002 -0.00008 2.28726 D52 -0.83741 -0.00000 -0.00007 -0.00003 -0.00010 -0.83751 D53 0.05088 -0.00000 0.00007 -0.00004 0.00003 0.05091 D54 3.08340 0.00000 0.00006 0.00002 0.00008 3.08348 D55 -2.52193 -0.00000 0.00000 -0.00008 -0.00008 -2.52200 D56 0.51059 -0.00000 -0.00001 -0.00002 -0.00003 0.51056 D57 1.21016 -0.00000 0.00005 -0.00006 -0.00000 1.21016 D58 -2.04051 0.00000 0.00004 0.00001 0.00005 -2.04046 D59 -0.22676 0.00000 0.00004 -0.00000 0.00004 -0.22672 D60 -2.56742 0.00000 0.00004 0.00001 0.00005 -2.56737 D61 2.28242 -0.00000 -0.00001 -0.00004 -0.00005 2.28237 D62 -0.05824 -0.00000 -0.00001 -0.00003 -0.00004 -0.05828 D63 3.13133 0.00000 -0.00001 0.00001 0.00000 3.13134 D64 -0.20465 0.00000 0.00000 -0.00000 0.00000 -0.20465 D65 -0.02729 0.00000 -0.00000 0.00002 0.00002 -0.02727 D66 2.91991 0.00000 0.00001 0.00000 0.00001 2.91993 D67 -2.84011 -0.00000 0.00003 -0.00003 -0.00000 -2.84011 D68 0.47928 0.00000 0.00000 -0.00001 -0.00001 0.47927 D69 0.49219 0.00000 0.00002 -0.00001 0.00000 0.49219 D70 -2.47162 0.00000 -0.00001 0.00001 -0.00001 -2.47162 D71 -0.25768 -0.00000 -0.00004 0.00002 -0.00002 -0.25769 D72 2.69420 -0.00000 -0.00001 -0.00000 -0.00001 2.69419 D73 2.77564 0.00000 0.00002 0.00007 0.00008 2.77572 D74 -0.25344 0.00000 0.00003 -0.00000 0.00003 -0.25342 D75 -0.06618 -0.00000 -0.00016 0.00001 -0.00016 -0.06633 D76 3.05919 -0.00000 -0.00014 -0.00003 -0.00017 3.05902 D77 1.26715 0.00000 -0.00018 0.00001 -0.00018 1.26697 D78 -1.89067 -0.00000 -0.00016 -0.00003 -0.00019 -1.89086 D79 -2.68199 -0.00000 -0.00018 -0.00001 -0.00020 -2.68218 D80 0.44338 -0.00000 -0.00016 -0.00005 -0.00021 0.44317 D81 0.00810 0.00000 -0.00004 0.00008 0.00005 0.00815 D82 3.13972 0.00000 -0.00002 0.00004 0.00003 3.13975 D83 -3.12160 0.00000 -0.00002 0.00002 -0.00000 -3.12161 D84 0.01002 -0.00000 0.00000 -0.00003 -0.00003 0.00999 D85 -2.95321 -0.00000 -0.00005 -0.00005 -0.00009 -2.95330 D86 0.18878 -0.00000 -0.00005 -0.00004 -0.00009 0.18869 D87 0.19877 0.00000 -0.00007 -0.00000 -0.00007 0.19870 D88 -2.94242 0.00000 -0.00007 0.00000 -0.00007 -2.94249 D89 -3.13236 -0.00000 -0.00001 0.00000 -0.00001 -3.13237 D90 0.02167 -0.00000 -0.00001 -0.00000 -0.00001 0.02165 D91 0.00883 -0.00000 -0.00000 -0.00000 -0.00001 0.00882 D92 -3.12033 -0.00000 -0.00001 -0.00001 -0.00002 -3.12034 D93 3.13434 0.00000 0.00001 -0.00000 0.00000 3.13434 D94 -0.00622 0.00000 0.00001 -0.00000 0.00001 -0.00621 D95 -0.00686 0.00000 0.00000 0.00000 0.00001 -0.00685 D96 3.13577 0.00000 0.00001 0.00000 0.00001 3.13578 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 -0.00000 0.00000 -0.00000 -3.14012 D99 3.12457 0.00000 0.00001 0.00000 0.00001 3.12458 D100 -0.01076 0.00000 0.00000 0.00000 0.00001 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 -0.00000 0.00000 0.00000 -3.13955 D103 3.13402 0.00000 0.00000 0.00000 0.00001 3.13403 D104 -0.00420 0.00000 0.00000 0.00001 0.00001 -0.00420 D105 0.00327 -0.00000 -0.00000 -0.00001 -0.00001 0.00326 D106 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D107 3.14149 -0.00000 0.00000 -0.00001 -0.00000 3.14148 D108 -0.00182 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 -0.00000 0.00000 0.00000 0.00088 D110 3.14143 -0.00000 -0.00001 0.00000 -0.00001 3.14142 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00156 -0.00000 -0.00001 -0.00000 -0.00001 0.00155 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000873 0.000006 NO RMS Displacement 0.000176 0.000004 NO Predicted change in Energy=-2.595941D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.703014 5.253398 7.300015 2 9 0 -1.095097 8.018956 3.886920 3 9 0 3.921187 9.708266 4.018016 4 8 0 3.114557 5.637906 4.848943 5 1 0 3.291250 5.419296 3.912272 6 7 0 5.238880 7.464221 0.932004 7 7 0 4.373527 6.037364 2.444544 8 7 0 4.968084 7.082730 3.068093 9 7 0 2.058834 7.509283 8.470568 10 7 0 -0.511935 9.399490 15.388583 11 6 0 4.559844 6.315632 1.166658 12 6 0 5.473029 7.920299 2.151256 13 6 0 4.956331 7.167462 4.518502 14 6 0 3.554960 6.926127 5.049124 15 6 0 2.442695 8.032207 4.944414 16 6 0 1.083270 7.560050 4.602753 17 6 0 0.139105 8.436508 4.210957 18 6 0 0.379520 9.856104 4.369673 19 6 0 1.668294 10.259634 4.336234 20 6 0 2.682369 9.397559 4.456987 21 6 0 3.103965 7.548822 6.300874 22 6 0 2.323089 6.880684 7.361965 23 6 0 1.047648 5.474324 8.868862 24 6 0 1.335602 6.724873 9.341044 25 6 0 0.939871 7.282835 10.648861 26 6 0 0.404005 6.470841 11.656267 27 6 0 0.026752 7.010226 12.875422 28 6 0 0.187778 8.381319 13.106286 29 6 0 0.728640 9.202144 12.110758 30 6 0 1.100316 8.651740 10.894189 31 6 0 -0.199169 8.944579 14.368559 32 1 0 4.193028 5.666294 0.385208 33 1 0 5.989511 8.831700 2.412109 34 1 0 0.852058 6.506302 4.686198 35 1 0 -0.453211 10.488545 4.672117 36 1 0 3.745022 8.323781 6.708297 37 1 0 0.485927 4.683649 9.344126 38 1 0 0.287777 5.404345 11.498651 39 1 0 -0.385922 6.374447 13.650301 40 1 0 0.853951 10.263602 12.291869 41 1 0 1.519662 9.281074 10.118501 42 1 0 5.344856 8.140512 4.805449 43 1 0 5.602125 6.386869 4.928572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208355 0.000000 3 F 5.961347 5.294720 0.000000 4 O 2.854480 4.931133 4.231893 0.000000 5 H 3.745239 5.098914 4.336273 0.977938 0.000000 6 N 7.611941 7.011315 4.036771 4.815660 4.105726 7 N 5.596592 5.992747 4.019446 2.743302 1.925502 8 N 5.649451 6.189440 2.981910 2.948645 2.508271 9 N 2.566286 5.587207 5.303688 4.211030 5.163812 10 N 9.355267 11.598888 12.208100 11.763714 12.728388 11 C 6.848933 6.502269 4.477509 4.013401 3.154544 12 C 6.916291 6.794302 3.014935 4.248437 3.757173 13 C 4.688766 6.143592 2.788851 2.416788 2.489195 14 C 3.360690 4.916099 2.989582 1.376060 1.905915 15 C 3.717225 3.692485 2.419365 2.488612 2.934734 16 C 3.602769 2.338439 3.607010 2.807378 3.151946 17 C 4.703220 1.342611 3.994839 4.134309 4.373648 18 C 5.614574 2.404716 3.562152 5.050081 5.326598 19 C 5.817869 3.585924 2.341110 4.869796 5.122753 20 C 5.120158 4.061376 1.350520 3.804656 4.061284 21 C 2.868784 4.866244 3.246920 2.399961 3.205522 22 C 1.742525 5.005557 4.661666 2.913108 3.869544 23 C 1.714525 5.990514 7.050830 4.523121 5.441008 24 C 2.542840 6.109863 6.627255 4.952288 5.916135 25 C 3.989458 7.099776 7.664142 6.408908 7.374510 26 C 4.706010 8.062675 9.010792 7.374316 8.331350 27 C 6.081239 9.114234 10.044884 8.708741 9.670887 28 C 6.767024 9.315245 9.914423 9.180200 10.145689 29 C 6.299623 8.506319 8.714413 8.433881 9.385738 30 C 4.982977 7.370351 7.507017 7.048784 7.999753 31 C 8.198014 10.560503 11.166660 10.608391 11.573442 32 H 7.361060 6.764708 5.441390 4.592258 3.648890 33 H 7.420911 7.281985 2.761389 4.940024 4.601696 34 H 3.020916 2.591984 4.485375 2.428889 2.780324 35 H 6.241948 2.669723 4.491329 6.024029 6.347884 36 H 3.734593 5.610690 3.030749 3.326952 4.057055 37 H 2.446284 6.588248 8.087969 5.294051 6.157601 38 H 4.433309 8.166210 9.364043 7.229375 8.159303 39 H 6.778388 9.926275 11.065552 9.500513 10.452899 40 H 7.123318 8.915178 8.841549 9.050113 9.981251 41 H 4.919315 6.874774 6.570063 6.601864 7.521245 42 H 5.274590 6.506264 2.259366 3.352486 3.524213 43 H 4.702294 6.971480 3.832276 2.599093 2.703554 6 7 8 9 10 6 N 0.000000 7 N 2.252229 0.000000 8 N 2.186720 1.354659 0.000000 9 N 8.181973 6.620975 6.150806 0.000000 10 N 15.678323 14.237969 13.681830 7.618443 0.000000 11 C 1.354772 1.321038 2.090587 7.811975 15.410914 12 C 1.322652 2.200082 1.340553 7.194398 14.602556 13 C 3.609829 2.432711 1.452929 4.912347 12.371037 14 C 4.480604 2.871200 2.438427 3.779516 11.382512 15 C 4.923484 3.735888 3.286286 3.585326 10.939834 16 C 5.545510 4.219269 4.204141 3.989272 11.057230 17 C 6.140406 5.177494 5.143724 4.763339 11.237905 18 C 6.414987 5.851580 5.517304 5.014479 11.064337 19 C 5.670291 5.359509 4.752843 4.980930 11.298126 20 C 4.764352 4.266246 3.537224 4.479198 11.388739 21 C 5.778389 4.332155 3.760725 2.408617 9.954204 22 C 7.084261 5.394118 5.047193 1.301525 8.877406 23 C 9.193468 7.256056 7.183712 2.306989 7.768268 24 C 9.300224 7.567256 7.257610 1.376987 6.865835 25 C 10.626933 8.980647 8.586885 2.459333 5.390077 26 C 11.805620 10.039963 9.744843 3.737045 4.831781 27 C 13.039081 11.342140 10.982064 4.876593 3.509237 28 C 13.212413 11.691337 11.193881 5.074562 2.595217 29 C 12.178965 10.804477 10.209534 4.229205 3.510286 30 C 10.852790 9.431085 8.869566 2.845681 4.833018 31 C 14.570685 13.097464 12.564534 6.476492 1.159834 32 H 2.150659 2.100271 3.131274 8.562969 16.160900 33 H 2.150386 3.228122 2.128973 7.341930 14.525153 34 H 5.852845 4.200674 4.460068 4.096796 11.170141 35 H 7.452173 6.933433 6.600220 5.441930 10.771821 36 H 6.027937 4.878761 4.035737 2.571427 9.727600 37 H 10.054151 8.034315 8.076751 3.349828 7.731128 38 H 11.849496 9.953438 9.787572 4.091051 5.633142 39 H 13.949232 12.179284 11.880663 5.839034 3.491187 40 H 12.494426 11.279109 10.588772 4.862135 3.493132 41 H 10.075975 8.806578 8.150619 2.479039 5.649352 42 H 3.933469 3.307655 2.068638 4.962811 12.160993 43 H 4.155140 2.793206 2.085092 5.134244 12.484769 11 12 13 14 15 11 C 0.000000 12 C 2.092437 0.000000 13 C 3.481045 2.537241 0.000000 14 C 4.056604 3.614554 1.517776 0.000000 15 C 4.658367 4.122763 2.692128 1.572104 0.000000 16 C 5.043996 5.040794 3.893819 2.590435 1.479087 17 C 5.771378 5.741044 4.991065 3.827773 2.451111 18 C 6.345814 5.883243 5.310192 4.373767 2.813115 19 C 5.827729 4.972185 4.517293 3.896150 2.435366 20 C 4.883590 3.909792 3.185595 2.687009 1.469427 21 C 5.477272 4.792680 2.598758 1.469021 1.584589 22 C 6.610914 6.176925 3.886063 2.620840 2.680460 23 C 8.506896 8.407915 6.088527 4.794241 4.887762 24 C 8.796807 8.380954 6.046692 4.835973 4.718595 25 C 10.195679 9.652211 7.329841 6.190557 5.946492 26 C 11.283927 10.869277 8.494507 7.334177 7.186313 27 C 12.574838 12.062251 9.703793 8.585236 8.353570 28 C 12.881644 12.172062 9.897605 8.852873 8.474827 29 C 11.949201 11.106036 8.925002 7.939459 7.460779 30 C 10.585395 9.802780 7.597455 6.570221 6.130712 31 C 14.277596 13.508718 11.258816 10.247902 9.829872 32 H 1.080212 3.136536 4.463211 4.873030 5.426561 33 H 3.150507 1.079561 2.876463 4.063508 4.430763 34 H 5.115779 5.456985 4.160566 2.759284 2.219276 35 H 7.404874 6.933321 6.349514 5.375722 3.807100 36 H 5.950324 4.890340 2.756727 2.177709 2.211867 37 H 9.280687 9.331906 7.031393 5.735391 5.865087 38 H 11.217446 10.981378 8.580587 7.388282 7.382910 39 H 13.427785 12.997884 10.609349 9.477085 9.302780 40 H 12.372972 11.386790 9.318843 8.419712 7.841450 41 H 9.908181 8.997656 6.902031 5.948680 5.402114 42 H 4.145748 2.666395 1.086331 2.176657 2.907504 43 H 3.904282 3.175146 1.092947 2.120428 3.562216 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412769 1.448531 0.000000 19 C 2.775075 2.382835 1.350886 0.000000 20 C 2.440247 2.729898 2.349681 1.336451 0.000000 21 C 2.639497 3.734453 4.059025 3.642727 2.644899 22 C 3.100313 4.137539 4.645901 4.582696 3.860393 23 C 4.748811 5.594289 6.315781 6.620356 6.126070 24 C 4.817944 5.538871 5.952581 6.136231 5.728092 25 C 6.054158 6.589294 6.809105 7.017207 6.771090 26 C 7.169368 7.704977 8.034616 8.338840 8.098534 27 C 8.357966 8.781792 8.976148 9.282836 9.144491 28 C 8.589904 8.895633 8.862288 9.090314 9.059034 29 C 7.693657 7.958681 7.776499 7.902180 7.901611 30 C 6.385471 6.755430 6.673780 6.776038 6.670585 31 C 9.946483 10.175925 10.057011 10.289039 10.331878 32 H 5.571767 6.224527 6.926277 6.563814 5.725715 33 H 5.521523 6.133456 6.029383 4.941070 3.929238 34 H 1.082037 2.111835 3.397742 3.856969 3.429569 35 H 3.307819 2.185031 1.088528 2.160092 3.326919 36 H 3.478724 4.387716 4.375360 3.699595 2.711203 37 H 5.577734 6.368176 7.177102 7.587396 7.136486 38 H 7.268650 7.894720 8.405290 8.762412 8.441852 39 H 9.242418 9.676206 9.941724 10.298850 10.152371 40 H 8.153789 8.315673 7.946844 7.997206 8.091880 41 H 5.794466 6.125219 5.888939 5.866368 5.780847 42 H 4.305710 5.247941 5.271406 4.269420 2.964866 43 H 4.680017 5.878825 6.294725 5.551954 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477190 0.000000 23 C 3.889287 2.423910 0.000000 24 C 3.612290 2.217242 1.367387 0.000000 25 C 4.864057 3.588691 2.539828 1.475910 0.000000 26 C 6.093609 4.721429 3.029348 2.508518 1.400483 27 C 7.279012 5.973957 4.410640 3.779728 2.421916 28 C 7.450560 6.309412 5.210159 4.270639 2.794861 29 C 6.490793 5.521094 4.950585 3.765181 2.421881 30 C 5.131236 4.136232 3.768381 2.486048 1.399939 31 C 8.828725 7.727471 6.621471 5.706007 4.230243 32 H 6.302782 7.324381 9.050009 9.460046 10.887553 33 H 5.009455 6.461438 8.796798 8.608585 9.784781 34 H 2.960593 3.076333 4.312530 4.684995 6.013657 35 H 4.893702 5.287701 6.708775 6.258111 6.923780 36 H 1.085131 2.128780 4.479205 3.910648 4.947776 37 H 4.932010 3.482972 1.080080 2.211008 2.943496 38 H 6.288608 4.840893 2.738264 2.738065 2.162427 39 H 8.220252 6.865725 5.072228 4.653615 3.404634 40 H 6.951591 6.156822 5.889964 4.632705 3.404677 41 H 4.481628 3.742440 4.034321 2.678149 2.147185 42 H 2.758258 4.153795 6.487364 6.216895 7.367834 43 H 3.078010 4.113068 6.091133 6.147144 7.433780 26 27 28 29 30 26 C 0.000000 27 C 1.385494 0.000000 28 C 2.408160 1.399687 0.000000 29 C 2.787824 2.425255 1.399058 0.000000 30 C 2.412869 2.787902 2.408159 1.386048 0.000000 31 C 3.720178 2.454021 1.435382 2.454554 3.720976 32 H 11.918086 13.235160 13.610261 12.727637 11.354137 33 H 11.055587 12.180032 12.174907 11.039827 9.791950 34 H 6.984546 8.246118 8.651869 7.899803 6.572951 35 H 8.102784 8.923188 8.717022 7.641006 6.670942 36 H 6.251255 7.320136 7.320626 6.249533 4.962229 37 H 2.923485 4.253688 5.283512 5.303768 4.304175 38 H 1.084327 2.131311 3.384798 3.871990 3.401642 39 H 2.146962 1.083952 2.156993 3.407097 3.871837 40 H 3.871882 3.407234 2.156397 1.084065 2.147627 41 H 3.392172 3.871195 3.392688 2.145002 1.083330 42 H 8.610083 9.730583 9.775344 8.706553 7.439774 43 H 8.502317 9.727579 10.008396 9.124715 7.809258 31 32 33 34 35 31 C 0.000000 32 H 15.019076 0.000000 33 H 13.463625 4.165991 0.000000 34 H 10.039840 5.510554 6.080492 0.000000 35 H 9.821882 7.951051 7.025769 4.190725 0.000000 36 H 8.638382 6.873456 4.873699 3.970057 5.143674 37 H 6.623429 9.745276 9.774898 5.015218 7.510424 38 H 4.583311 11.782539 11.261518 6.924034 8.543987 39 H 2.675135 14.051012 13.152231 9.050145 9.876138 40 H 2.676102 13.192924 11.226485 8.483133 7.734332 41 H 4.596803 10.721498 8.920199 6.136365 5.917205 42 H 11.083132 5.194900 2.573207 4.782269 6.256885 43 H 11.371466 4.811126 3.529851 4.757746 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551564 0.000000 38 H 6.589624 2.280493 0.000000 39 H 8.309995 4.707660 2.454498 0.000000 40 H 6.580082 6.321432 4.956018 4.302109 0.000000 41 H 4.183076 4.775415 4.295507 4.955133 2.476300 42 H 2.492767 7.493910 8.823810 10.686076 8.984555 43 H 3.219920 6.969474 8.507267 10.579481 9.580833 41 42 43 41 H 0.000000 42 H 6.645413 0.000000 43 H 7.209597 1.776685 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251339 0.0642740 0.0619066 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1524916862 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1183658790 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000017 -0.000017 0.000010 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1806 1313. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3313 1210. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 5 cycles NFock= 5 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 -0.000001237 -0.000000488 -0.000002486 2 9 -0.000002180 -0.000004353 -0.000000067 3 9 -0.000003932 -0.000000210 0.000001362 4 8 0.000002425 -0.000001552 0.000000700 5 1 0.000001141 0.000000031 -0.000002032 6 7 0.000003960 -0.000001142 -0.000003648 7 7 -0.000002009 0.000005504 0.000002920 8 7 0.000003652 -0.000002606 -0.000000358 9 7 -0.000002520 -0.000001152 0.000000846 10 7 -0.000000262 -0.000002550 -0.000001933 11 6 0.000001978 0.000003254 0.000001303 12 6 -0.000006148 0.000001322 0.000004619 13 6 -0.000002154 -0.000000221 -0.000000133 14 6 0.000005036 0.000008161 -0.000002858 15 6 -0.000002218 -0.000003921 0.000001383 16 6 -0.000001034 -0.000000914 -0.000000405 17 6 0.000003547 0.000001858 -0.000000006 18 6 -0.000001740 -0.000005364 -0.000001443 19 6 -0.000003088 0.000000565 -0.000000353 20 6 0.000003928 0.000004012 -0.000001189 21 6 -0.000003084 -0.000001973 0.000004343 22 6 0.000003021 -0.000001926 0.000001773 23 6 0.000005763 0.000001413 -0.000000142 24 6 0.000000365 0.000002142 -0.000000780 25 6 0.000000067 0.000001605 0.000000239 26 6 0.000001564 0.000001484 -0.000001905 27 6 0.000000971 0.000002902 -0.000000161 28 6 0.000000021 -0.000003049 -0.000001471 29 6 -0.000002794 -0.000002872 0.000002656 30 6 -0.000001171 -0.000005255 -0.000001792 31 6 -0.000004335 0.000001294 0.000003484 32 1 0.000002161 0.000001179 -0.000001293 33 1 -0.000001107 0.000004034 -0.000000684 34 1 0.000000301 -0.000001727 -0.000000478 35 1 -0.000001293 -0.000000914 0.000000365 36 1 -0.000000216 0.000003059 -0.000000690 37 1 0.000001996 -0.000002337 -0.000000047 38 1 0.000001315 -0.000002422 -0.000000310 39 1 0.000000243 -0.000001451 0.000000785 40 1 -0.000002334 -0.000000282 0.000000156 41 1 -0.000000905 0.000000016 -0.000001286 42 1 -0.000000752 0.000003799 0.000000262 43 1 0.000003060 0.000001046 0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008161 RMS 0.000002456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004069 RMS 0.000001212 Search for a local minimum. Step number 20 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -2.33D-09 DEPred=-2.60D-09 R= 8.98D-01 Trust test= 8.98D-01 RLast= 6.45D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00177 0.00211 0.00622 0.01086 0.01120 Eigenvalues --- 0.01258 0.01457 0.01518 0.01654 0.01788 Eigenvalues --- 0.01831 0.01883 0.01911 0.02083 0.02094 Eigenvalues --- 0.02100 0.02151 0.02158 0.02185 0.02187 Eigenvalues --- 0.02204 0.02215 0.02217 0.02244 0.02359 Eigenvalues --- 0.02389 0.02397 0.02477 0.02515 0.02610 Eigenvalues --- 0.02847 0.03072 0.03757 0.04391 0.04596 Eigenvalues --- 0.05063 0.05232 0.05776 0.06549 0.06620 Eigenvalues --- 0.07794 0.08245 0.09198 0.10081 0.12114 Eigenvalues --- 0.12947 0.15515 0.15863 0.15909 0.15992 Eigenvalues --- 0.16000 0.16002 0.16007 0.16059 0.16310 Eigenvalues --- 0.16661 0.17309 0.17740 0.20414 0.20676 Eigenvalues --- 0.21998 0.22694 0.22861 0.22948 0.23574 Eigenvalues --- 0.23848 0.23944 0.24374 0.24586 0.24865 Eigenvalues --- 0.25004 0.25032 0.25765 0.25889 0.26967 Eigenvalues --- 0.28774 0.30246 0.30448 0.31295 0.32286 Eigenvalues --- 0.32991 0.33461 0.34565 0.34695 0.34989 Eigenvalues --- 0.35095 0.35158 0.35274 0.35339 0.35402 Eigenvalues --- 0.35426 0.35476 0.35599 0.35718 0.35792 Eigenvalues --- 0.35968 0.35975 0.37488 0.39750 0.40894 Eigenvalues --- 0.41985 0.42543 0.43770 0.45820 0.46602 Eigenvalues --- 0.46963 0.47840 0.48091 0.49003 0.49727 Eigenvalues --- 0.50089 0.51219 0.52147 0.52395 0.53896 Eigenvalues --- 0.54565 0.56341 0.56689 0.57901 0.60138 Eigenvalues --- 0.64345 0.68566 1.28986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.23495569D-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: 1.27497 -0.27497 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 -0.00000 0.00000 3.29290 R2 3.23998 0.00000 -0.00000 0.00000 -0.00000 3.23998 R3 2.53717 0.00000 -0.00000 0.00000 0.00000 2.53717 R4 2.55211 -0.00000 0.00000 -0.00000 -0.00000 2.55211 R5 1.84803 0.00000 -0.00000 0.00000 -0.00000 1.84803 R6 2.60038 0.00000 0.00000 0.00000 0.00001 2.60038 R7 2.56015 -0.00000 0.00000 -0.00000 0.00000 2.56015 R8 2.49945 0.00000 0.00000 0.00000 0.00000 2.49945 R9 2.55993 -0.00000 -0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 -0.00000 0.00000 -0.00000 2.49640 R11 2.53328 -0.00000 -0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 0.00000 -0.00000 0.00000 2.45953 R14 2.60213 -0.00000 0.00000 -0.00001 -0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 -0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86818 -0.00000 0.00000 -0.00001 -0.00001 2.86817 R19 2.05287 0.00000 -0.00000 0.00000 0.00000 2.05287 R20 2.06537 0.00000 -0.00000 0.00000 0.00000 2.06537 R21 2.97085 -0.00000 -0.00001 -0.00000 -0.00001 2.97084 R22 2.77605 0.00000 -0.00000 0.00000 0.00000 2.77605 R23 2.79507 0.00000 -0.00000 -0.00000 -0.00001 2.79506 R24 2.77681 0.00000 -0.00000 0.00000 -0.00000 2.77681 R25 2.99444 -0.00000 0.00002 0.00001 0.00002 2.99446 R26 2.54457 -0.00000 -0.00000 -0.00000 -0.00000 2.54456 R27 2.04475 0.00000 -0.00000 0.00000 0.00000 2.04476 R28 2.73733 -0.00000 0.00000 -0.00001 -0.00001 2.73732 R29 2.55280 -0.00000 0.00001 0.00000 0.00001 2.55281 R30 2.05702 0.00000 -0.00000 0.00000 0.00000 2.05702 R31 2.52553 0.00000 0.00000 0.00000 0.00001 2.52553 R32 2.79148 -0.00000 -0.00000 -0.00000 -0.00001 2.79148 R33 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04105 0.00000 -0.00000 0.00000 0.00000 2.04106 R36 2.78907 0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64550 -0.00000 -0.00000 -0.00000 -0.00001 2.64550 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 0.00000 -0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 -0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 0.00000 -0.00000 0.00000 0.00000 2.04837 R43 2.64384 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71248 0.00000 0.00000 0.00000 0.00000 2.71248 R45 2.61925 0.00000 0.00000 0.00000 0.00000 2.61925 R46 2.04859 0.00000 -0.00000 0.00000 -0.00000 2.04858 R47 2.04720 0.00000 -0.00000 0.00000 0.00000 2.04720 A1 1.55395 -0.00000 -0.00000 -0.00000 -0.00001 1.55395 A2 1.86584 0.00000 0.00000 0.00001 0.00001 1.86585 A3 1.79405 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1.97522 A22 2.00703 0.00000 -0.00000 -0.00000 -0.00000 2.00703 A23 2.00703 0.00000 -0.00001 0.00000 -0.00001 2.00702 A24 2.11540 0.00000 -0.00000 -0.00000 -0.00000 2.11540 A25 2.11059 0.00000 0.00000 0.00001 0.00001 2.11060 A26 2.02757 0.00000 0.00001 0.00000 0.00001 2.02758 A27 2.16570 -0.00000 0.00001 -0.00001 -0.00000 2.16570 A28 1.94970 0.00000 0.00000 0.00000 0.00001 1.94970 A29 2.07591 0.00000 0.00000 0.00001 0.00001 2.07593 A30 2.09363 -0.00000 -0.00002 -0.00001 -0.00003 2.09360 A31 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A32 2.08226 0.00000 -0.00000 0.00000 0.00000 2.08227 A33 2.10191 -0.00000 -0.00000 -0.00000 -0.00000 2.10191 A34 2.10873 -0.00000 -0.00000 -0.00001 -0.00001 2.10872 A35 2.07579 0.00000 0.00000 0.00000 0.00000 2.07579 A36 2.08248 0.00000 -0.00000 0.00000 0.00000 2.08248 A37 2.03574 0.00000 0.00001 0.00001 0.00002 2.03576 A38 2.06335 0.00000 -0.00000 0.00000 -0.00000 2.06334 A39 2.16899 -0.00000 -0.00000 -0.00001 -0.00001 2.16898 A40 2.12819 -0.00000 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2.11860 A59 2.08773 -0.00000 -0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 -0.00000 -0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A62 2.10217 -0.00000 0.00000 -0.00000 0.00000 2.10217 A63 2.07331 -0.00000 -0.00000 -0.00000 -0.00000 2.07330 A64 2.08882 0.00000 -0.00000 0.00000 0.00000 2.08883 A65 2.09943 0.00000 -0.00000 0.00000 -0.00000 2.09943 A66 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A67 2.09650 -0.00000 0.00000 -0.00000 -0.00000 2.09650 A68 2.09258 0.00000 -0.00000 0.00000 0.00000 2.09258 A69 2.09410 0.00000 -0.00000 0.00000 0.00000 2.09410 A70 2.08892 0.00000 -0.00000 0.00000 0.00000 2.08892 A71 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A72 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09956 A73 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A74 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A75 2.09622 0.00000 -0.00000 0.00000 -0.00000 2.09622 A76 3.14138 -0.00000 0.00000 0.00000 0.00000 3.14138 A77 3.14156 0.00000 -0.00001 0.00005 0.00004 3.14160 D1 0.00736 -0.00000 0.00001 -0.00006 -0.00004 0.00732 D2 3.13355 -0.00000 0.00001 -0.00002 -0.00001 3.13354 D3 -0.00841 0.00000 -0.00002 0.00005 0.00004 -0.00837 D4 3.12249 0.00000 -0.00000 0.00002 0.00002 3.12251 D5 -0.84995 -0.00000 -0.00001 -0.00001 -0.00002 -0.84997 D6 1.68457 -0.00000 -0.00001 -0.00002 -0.00003 1.68453 D7 2.90735 -0.00000 -0.00000 -0.00002 -0.00002 2.90732 D8 -0.00805 -0.00000 0.00001 -0.00003 -0.00002 -0.00807 D9 3.13425 -0.00000 0.00000 -0.00003 -0.00002 3.13423 D10 0.00713 0.00000 -0.00002 0.00008 0.00007 0.00719 D11 -3.13137 0.00000 -0.00000 0.00001 0.00001 -3.13136 D12 -0.00072 0.00000 -0.00002 0.00008 0.00007 -0.00066 D13 3.11907 0.00000 -0.00000 0.00004 0.00004 3.11911 D14 0.00555 -0.00000 0.00001 -0.00003 -0.00003 0.00552 D15 -3.13674 -0.00000 0.00001 -0.00004 -0.00003 -3.13676 D16 -0.00428 -0.00000 0.00002 -0.00011 -0.00009 -0.00437 D17 3.13436 -0.00000 0.00001 -0.00004 -0.00003 3.13433 D18 -3.12106 -0.00000 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0.00001 -0.00001 0.00000 -0.90245 D37 2.88826 0.00000 0.00002 0.00001 0.00002 2.88829 D38 1.58281 0.00000 0.00000 -0.00000 0.00000 1.58281 D39 -0.03391 -0.00000 -0.00000 -0.00001 -0.00001 -0.03392 D40 -2.58417 0.00000 -0.00003 -0.00001 -0.00004 -2.58421 D41 2.44764 -0.00000 -0.00001 -0.00002 -0.00003 2.44761 D42 -0.10261 -0.00000 -0.00004 -0.00002 -0.00006 -0.10267 D43 0.07931 -0.00000 -0.00000 0.00001 0.00000 0.07931 D44 2.67342 0.00000 0.00001 0.00002 0.00002 2.67345 D45 -2.39488 0.00000 0.00000 0.00000 0.00000 -2.39488 D46 0.19923 0.00000 0.00001 0.00001 0.00003 0.19926 D47 -2.89194 0.00000 -0.00002 0.00001 -0.00001 -2.89194 D48 0.26648 0.00000 -0.00003 0.00001 -0.00002 0.26646 D49 -0.27042 -0.00000 0.00001 0.00001 0.00001 -0.27041 D50 2.88800 -0.00000 0.00000 0.00001 0.00001 2.88800 D51 2.28726 -0.00000 -0.00002 0.00001 -0.00001 2.28725 D52 -0.83751 -0.00000 -0.00003 0.00001 -0.00002 -0.83753 D53 0.05091 -0.00000 0.00001 -0.00002 -0.00001 0.05090 D54 3.08348 -0.00000 0.00002 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-0.00000 -0.00000 -0.00001 0.02165 D91 0.00882 0.00000 -0.00000 -0.00000 -0.00000 0.00882 D92 -3.12034 0.00000 -0.00000 0.00000 -0.00000 -3.12035 D93 3.13434 0.00000 0.00000 0.00000 0.00001 3.13435 D94 -0.00621 0.00000 0.00000 0.00000 0.00001 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13578 -0.00000 0.00000 -0.00000 0.00000 3.13578 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 -0.00000 0.00000 0.00000 -3.14012 D99 3.12458 -0.00000 0.00000 -0.00000 0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 0.00000 3.13403 D104 -0.00420 -0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 -0.00000 0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 -0.00000 0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 -0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 0.00000 -0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000075 0.000004 NO Predicted change in Energy=-1.151446D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702885 5.253431 7.299969 2 9 0 -1.095081 8.018884 3.886764 3 9 0 3.921180 9.708293 4.018109 4 8 0 3.114582 5.637908 4.848959 5 1 0 3.291280 5.419294 3.912291 6 7 0 5.238946 7.464206 0.932037 7 7 0 4.373528 6.037390 2.444587 8 7 0 4.968088 7.082755 3.068130 9 7 0 2.058796 7.509283 8.470567 10 7 0 -0.511760 9.399476 15.388662 11 6 0 4.559899 6.315624 1.166701 12 6 0 5.473013 7.920329 2.151290 13 6 0 4.956324 7.167500 4.518537 14 6 0 3.554952 6.926145 5.049138 15 6 0 2.442667 8.032192 4.944377 16 6 0 1.083268 7.560014 4.602665 17 6 0 0.139104 8.436460 4.210837 18 6 0 0.379491 9.856056 4.369568 19 6 0 1.668258 10.259626 4.336187 20 6 0 2.682337 9.397556 4.456985 21 6 0 3.103910 7.548833 6.300874 22 6 0 2.323030 6.880691 7.361955 23 6 0 1.047582 5.474340 8.868845 24 6 0 1.335560 6.724879 9.341041 25 6 0 0.939861 7.282835 10.648871 26 6 0 0.403953 6.470853 11.656263 27 6 0 0.026738 7.010236 12.875433 28 6 0 0.187842 8.381312 13.106325 29 6 0 0.728744 9.202125 12.110810 30 6 0 1.100383 8.651723 10.894226 31 6 0 -0.199063 8.944570 14.368614 32 1 0 4.193117 5.666266 0.385250 33 1 0 5.989469 8.831747 2.412141 34 1 0 0.852068 6.506262 4.686089 35 1 0 -0.453263 10.488481 4.671982 36 1 0 3.744924 8.323828 6.708299 37 1 0 0.485862 4.683662 9.344105 38 1 0 0.287660 5.404367 11.498628 39 1 0 -0.385969 6.374464 13.650300 40 1 0 0.854117 10.263571 12.291942 41 1 0 1.519759 9.281050 10.118548 42 1 0 5.344826 8.140560 4.805480 43 1 0 5.602130 6.386921 4.928618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208293 0.000000 3 F 5.961312 5.294736 0.000000 4 O 2.854499 4.931139 4.231897 0.000000 5 H 3.745246 5.098890 4.336299 0.977937 0.000000 6 N 7.611952 7.011276 4.036865 4.815658 4.105726 7 N 5.596576 5.992652 4.019467 2.743271 1.925477 8 N 5.649463 6.189388 2.981934 2.948630 2.508266 9 N 2.566289 5.587297 5.303631 4.211031 5.163812 10 N 9.355281 11.599135 12.208022 11.763719 12.728395 11 C 6.848924 6.502203 4.477577 4.013386 3.154532 12 C 6.916293 6.794222 3.014966 4.248418 3.757161 13 C 4.688805 6.143574 2.788832 2.416784 2.489203 14 C 3.360709 4.916096 2.989565 1.376064 1.905923 15 C 3.717204 3.692477 2.419357 2.488608 2.934720 16 C 3.602735 2.338435 3.607015 2.807382 3.151923 17 C 4.703171 1.342612 3.994846 4.134315 4.373629 18 C 5.614515 2.404717 3.562150 5.050080 5.326582 19 C 5.817834 3.585938 2.341110 4.869812 5.122764 20 C 5.120123 4.061376 1.350519 3.804660 4.061290 21 C 2.868785 4.866252 3.246878 2.399960 3.205522 22 C 1.742526 5.005588 4.661622 2.913111 3.869543 23 C 1.714524 5.990562 7.050784 4.523132 5.441013 24 C 2.542845 6.109958 6.627201 4.952295 5.916140 25 C 3.989464 7.099918 7.664080 6.408914 7.374514 26 C 4.706021 8.062792 9.010733 7.374327 8.331358 27 C 6.081252 9.114385 10.044819 8.708752 9.670897 28 C 6.767035 9.315447 9.914351 9.180205 10.145695 29 C 6.299629 8.506546 8.714337 8.433881 9.385740 30 C 4.982979 7.370554 7.506945 7.048783 7.999752 31 C 8.198027 10.560725 11.166586 10.608398 11.573450 32 H 7.361048 6.764647 5.441470 4.592247 3.648880 33 H 7.420917 7.281903 2.761392 4.940006 4.601686 34 H 3.020902 2.591975 4.485382 2.428895 2.780290 35 H 6.241878 2.669720 4.491324 6.024027 6.347865 36 H 3.734612 5.610677 3.030666 3.326957 4.057064 37 H 2.446277 6.588296 8.087927 5.294062 6.157607 38 H 4.433326 8.166281 9.363996 7.229393 8.159317 39 H 6.778402 9.926409 11.065490 9.500526 10.452910 40 H 7.123321 8.915436 8.841466 9.050108 9.981249 41 H 4.919312 6.874997 6.569986 6.601857 7.521241 42 H 5.274630 6.506247 2.259316 3.352484 3.524221 43 H 4.702363 6.971471 3.832249 2.599089 2.703563 6 7 8 9 10 6 N 0.000000 7 N 2.252234 0.000000 8 N 2.186724 1.354656 0.000000 9 N 8.181982 6.620943 6.150791 0.000000 10 N 15.678326 14.237933 13.681792 7.618439 0.000000 11 C 1.354773 1.321038 2.090584 7.811965 15.410906 12 C 1.322654 2.200078 1.340550 7.194380 14.602513 13 C 3.609833 2.432707 1.452928 4.912335 12.370985 14 C 4.480610 2.871174 2.438416 3.779512 11.382498 15 C 4.923480 3.735827 3.286256 3.585360 10.939890 16 C 5.545481 4.219182 4.204093 3.989348 11.057371 17 C 6.140374 5.177405 5.143673 4.763420 11.238095 18 C 6.414972 5.851503 5.517260 5.014539 11.064503 19 C 5.670311 5.359469 4.752826 4.980964 11.298209 20 C 4.764384 4.266215 3.537213 4.479198 11.388758 21 C 5.778404 4.332129 3.760721 2.408608 9.954186 22 C 7.084271 5.394090 5.047186 1.301526 8.877406 23 C 9.193477 7.256034 7.183707 2.306984 7.768285 24 C 9.300235 7.567230 7.257599 1.376984 6.865841 25 C 10.626942 8.980617 8.586866 2.459330 5.390082 26 C 11.805632 10.039940 9.744834 3.737045 4.831786 27 C 13.039092 11.342115 10.982049 4.876593 3.509240 28 C 13.212420 11.691304 11.193853 5.074559 2.595219 29 C 12.178968 10.804437 10.209497 4.229198 3.510286 30 C 10.852793 9.431045 8.869531 2.845671 4.833021 31 C 14.570691 13.097431 12.564503 6.476491 1.159834 32 H 2.150655 2.100273 3.131272 8.562966 16.160912 33 H 2.150387 3.228118 2.128970 7.341909 14.525095 34 H 5.852799 4.200577 4.460017 4.096892 11.170308 35 H 7.452159 6.933355 6.600178 5.441995 10.772028 36 H 6.027956 4.878748 4.035743 2.571400 9.727542 37 H 10.054159 8.034294 8.076748 3.349825 7.731158 38 H 11.849515 9.953426 9.787578 4.091057 5.633146 39 H 13.949245 12.179263 11.880654 5.839035 3.491192 40 H 12.494423 11.279062 10.588722 4.862124 3.493130 41 H 10.075974 8.806532 8.150574 2.479024 5.649353 42 H 3.933476 3.307652 2.068640 4.962798 12.160929 43 H 4.155131 2.793214 2.085093 5.134230 12.484696 11 12 13 14 15 11 C 0.000000 12 C 2.092431 0.000000 13 C 3.481041 2.537238 0.000000 14 C 4.056596 3.614538 1.517773 0.000000 15 C 4.658338 4.122723 2.692118 1.572098 0.000000 16 C 5.043939 5.040727 3.893804 2.590435 1.479083 17 C 5.771320 5.740967 4.991046 3.827769 2.451105 18 C 6.345772 5.883176 5.310172 4.373757 2.813109 19 C 5.827725 4.972147 4.517286 3.896154 2.435379 20 C 4.883597 3.909770 3.185586 2.687002 1.469426 21 C 5.477266 4.792672 2.598765 1.469021 1.584602 22 C 6.610904 6.176914 3.886068 2.620843 2.680475 23 C 8.506888 8.407903 6.088533 4.794246 4.887772 24 C 8.796800 8.380939 6.046685 4.835973 4.718623 25 C 10.195672 9.652189 7.329821 6.190552 5.946530 26 C 11.283922 10.869263 8.494501 7.334179 7.186345 27 C 12.574834 12.062232 9.703777 8.585235 8.353608 28 C 12.881637 12.172031 9.897569 8.852864 8.474876 29 C 11.949191 11.105995 8.924951 7.939443 7.460834 30 C 10.585384 9.802743 7.597409 6.570204 6.130763 31 C 14.277591 13.508684 11.258775 10.247893 9.829925 32 H 1.080213 3.136531 4.463210 4.873028 5.426538 33 H 3.150502 1.079562 2.876457 4.063489 4.430723 34 H 5.115705 5.456915 4.160556 2.759291 2.219275 35 H 7.404831 6.933256 6.349495 5.375712 3.807094 36 H 5.950326 4.890341 2.756745 2.177710 2.211864 37 H 9.280680 9.331895 7.031400 5.735397 5.865095 38 H 11.217448 10.981379 8.580602 7.388296 7.382935 39 H 13.427782 12.997869 10.609341 9.477088 9.302814 40 H 12.372958 11.386738 9.318776 8.419687 7.841508 41 H 9.908167 8.997610 6.901971 5.948656 5.402171 42 H 4.145747 2.666395 1.086332 2.176654 2.907501 43 H 3.904273 3.175148 1.092948 2.120430 3.562214 16 17 18 19 20 16 C 0.000000 17 C 1.346525 0.000000 18 C 2.412767 1.448528 0.000000 19 C 2.775092 2.382847 1.350890 0.000000 20 C 2.440247 2.729895 2.349673 1.336455 0.000000 21 C 2.639515 3.734463 4.059025 3.642732 2.644888 22 C 3.100349 4.137570 4.645914 4.582706 3.860383 23 C 4.748852 5.594329 6.315795 6.620362 6.126055 24 C 4.818018 5.538953 5.952636 6.136260 5.728089 25 C 6.054254 6.589411 6.809194 7.017252 6.771094 26 C 7.169448 7.705071 8.034683 8.338872 8.098533 27 C 8.358062 8.781912 8.976239 9.282880 9.144494 28 C 8.590026 8.895793 8.862422 9.090381 9.059047 29 C 7.693793 7.958863 7.776660 7.902263 7.901630 30 C 6.385598 6.755596 6.673924 6.776113 6.670601 31 C 9.946614 10.176098 10.057160 10.289114 10.331895 32 H 5.571717 6.224476 6.926245 6.563823 5.725732 33 H 5.521459 6.133378 6.029310 4.941017 3.929205 34 H 1.082038 2.111835 3.397740 3.856986 3.429570 35 H 3.307816 2.185027 1.088529 2.160089 3.326909 36 H 3.478724 4.387703 4.375331 3.699564 2.711162 37 H 5.577772 6.368215 7.177115 7.587403 7.136472 38 H 7.268707 7.894780 8.405323 8.762429 8.441846 39 H 9.242504 9.676311 9.941801 10.298886 10.152371 40 H 8.153938 8.315878 7.947034 7.997304 8.091904 41 H 5.794605 6.125405 5.889110 5.866461 5.780870 42 H 4.305699 5.247923 5.271384 4.269406 2.964850 43 H 4.680012 5.878815 6.294711 5.551952 4.220374 21 22 23 24 25 21 C 0.000000 22 C 1.477186 0.000000 23 C 3.889277 2.423903 0.000000 24 C 3.612281 2.217241 1.367388 0.000000 25 C 4.864045 3.588690 2.539833 1.475910 0.000000 26 C 6.093603 4.721431 3.029356 2.508521 1.400482 27 C 7.279004 5.973959 4.410652 3.779732 2.421918 28 C 7.450546 6.309412 5.210171 4.270643 2.794864 29 C 6.490774 5.521090 4.950594 3.765182 2.421882 30 C 5.131215 4.136225 3.768384 2.486045 1.399936 31 C 8.828711 7.727472 6.621487 5.706013 4.230249 32 H 6.302780 7.324374 9.050005 9.460046 10.887556 33 H 5.009447 6.461427 8.796786 8.608566 9.784753 34 H 2.960622 3.076391 4.312602 4.685097 6.013780 35 H 4.893700 5.287712 6.708786 6.258170 6.923883 36 H 1.085131 2.128777 4.479195 3.910627 4.947742 37 H 4.932001 3.482965 1.080080 2.211009 2.943506 38 H 6.288612 4.840902 2.738273 2.738070 2.162428 39 H 8.220247 6.865729 5.072239 4.653619 3.404635 40 H 6.951565 6.156814 5.889971 4.632704 3.404677 41 H 4.481600 3.742429 4.034322 2.678144 2.147182 42 H 2.758269 4.153803 6.487370 6.216886 7.367810 43 H 3.078023 4.113081 6.091149 6.147138 7.433755 26 27 28 29 30 26 C 0.000000 27 C 1.385497 0.000000 28 C 2.408160 1.399684 0.000000 29 C 2.787821 2.425250 1.399056 0.000000 30 C 2.412863 2.787898 2.408160 1.386050 0.000000 31 C 3.720182 2.454022 1.435385 2.454555 3.720980 32 H 11.918090 13.235167 13.610270 12.727644 11.354141 33 H 11.055569 12.180006 12.174865 11.039773 9.791901 34 H 6.984654 8.246243 8.652017 7.899961 6.573099 35 H 8.102860 8.923296 8.717186 7.641206 6.671118 36 H 6.251236 7.320108 7.320579 6.249470 4.962167 37 H 2.923497 4.253707 5.283534 5.303787 4.304186 38 H 1.084327 2.131312 3.384798 3.871987 3.401638 39 H 2.146963 1.083952 2.156990 3.407093 3.871834 40 H 3.871879 3.407229 2.156396 1.084064 2.147629 41 H 3.392168 3.871192 3.392690 2.145004 1.083331 42 H 8.610074 9.730562 9.775299 8.706490 7.439718 43 H 8.502311 9.727558 10.008346 9.124645 7.809195 31 32 33 34 35 31 C 0.000000 32 H 15.019087 0.000000 33 H 13.463577 4.165985 0.000000 34 H 10.039996 5.510482 6.080428 0.000000 35 H 9.822065 7.951017 7.025698 4.190723 0.000000 36 H 8.638332 6.873460 4.873698 3.970075 5.143645 37 H 6.623454 9.745272 9.774887 5.015286 7.510433 38 H 4.583313 11.782544 11.261518 6.924119 8.544020 39 H 2.675136 14.051019 13.152212 9.050260 9.876227 40 H 2.676102 13.192931 11.226416 8.483300 7.734573 41 H 4.596807 10.721501 8.920139 6.136520 5.917414 42 H 11.083080 5.194901 2.573203 4.782265 6.256867 43 H 11.371408 4.811118 3.529853 4.757746 7.318226 36 37 38 39 40 36 H 0.000000 37 H 5.551555 0.000000 38 H 6.589626 2.280497 0.000000 39 H 8.309975 4.707677 2.454498 0.000000 40 H 6.580003 6.321451 4.956015 4.302105 0.000000 41 H 4.182993 4.775425 4.295505 4.955131 2.476301 42 H 2.492788 7.493917 8.823826 10.686063 8.984472 43 H 3.219951 6.969492 8.507293 10.579472 9.580740 41 42 43 41 H 0.000000 42 H 6.645340 0.000000 43 H 7.209515 1.776688 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251310 0.0642736 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1522031713 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1180773615 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000066 0.000031 -0.000020 Rot= 1.000000 -0.000001 -0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1874 1806. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 3238 3128. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 5 cycles NFock= 5 Conv=0.37D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003159 0.000000268 -0.000000434 2 9 -0.000001483 -0.000003318 -0.000000584 3 9 -0.000003149 0.000000734 0.000000711 4 8 0.000001061 0.000000523 0.000004402 5 1 0.000001851 0.000001018 -0.000003008 6 7 -0.000003683 0.000001037 0.000001154 7 7 0.000004265 0.000001127 -0.000000095 8 7 -0.000003441 0.000002561 0.000000112 9 7 -0.000000156 -0.000001616 0.000000094 10 7 -0.000001708 -0.000002323 -0.000002229 11 6 0.000001633 0.000002332 -0.000001900 12 6 0.000005286 -0.000000611 0.000002796 13 6 -0.000001787 0.000000984 0.000000950 14 6 0.000003777 0.000003244 -0.000002399 15 6 -0.000002071 -0.000001959 0.000003314 16 6 -0.000000078 -0.000002232 -0.000000395 17 6 0.000001976 0.000001218 0.000000402 18 6 -0.000001099 -0.000003529 -0.000000704 19 6 -0.000003470 -0.000002505 0.000000234 20 6 0.000002510 0.000004431 -0.000002141 21 6 -0.000003162 -0.000000399 0.000000386 22 6 0.000000160 -0.000000318 0.000000238 23 6 0.000001223 0.000000671 0.000000267 24 6 0.000000888 0.000000493 -0.000000262 25 6 0.000000191 -0.000000283 0.000000313 26 6 0.000000748 0.000000691 0.000000061 27 6 0.000000934 -0.000000007 -0.000001704 28 6 -0.000001266 -0.000001310 -0.000000529 29 6 -0.000002134 -0.000002874 0.000000397 30 6 -0.000000992 -0.000001559 -0.000000627 31 6 -0.000001322 0.000000435 0.000003043 32 1 0.000001754 0.000000991 -0.000000638 33 1 -0.000000772 0.000003561 -0.000000666 34 1 0.000000427 -0.000001293 -0.000000026 35 1 -0.000001815 -0.000001138 -0.000000256 36 1 0.000000040 0.000002011 -0.000000333 37 1 0.000001643 -0.000001768 0.000000174 38 1 0.000001340 -0.000002028 -0.000000297 39 1 0.000000216 -0.000001553 0.000000622 40 1 -0.000002271 -0.000000040 0.000000043 41 1 -0.000001084 -0.000000189 -0.000000620 42 1 -0.000000499 0.000002822 0.000000021 43 1 0.000002359 0.000001699 0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005286 RMS 0.000001831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003006 RMS 0.000000753 Search for a local minimum. Step number 21 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -9.15D-10 DEPred=-1.15D-09 R= 7.95D-01 Trust test= 7.95D-01 RLast= 3.25D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00175 0.00215 0.00600 0.01084 0.01112 Eigenvalues --- 0.01255 0.01453 0.01518 0.01662 0.01788 Eigenvalues --- 0.01834 0.01879 0.01901 0.02070 0.02097 Eigenvalues --- 0.02100 0.02151 0.02158 0.02186 0.02188 Eigenvalues --- 0.02212 0.02217 0.02217 0.02304 0.02360 Eigenvalues --- 0.02389 0.02411 0.02476 0.02521 0.02614 Eigenvalues --- 0.02813 0.03130 0.04094 0.04313 0.05045 Eigenvalues --- 0.05255 0.05779 0.06062 0.06553 0.06659 Eigenvalues --- 0.07826 0.08314 0.09232 0.10157 0.12163 Eigenvalues --- 0.12941 0.15395 0.15863 0.15931 0.15997 Eigenvalues --- 0.16000 0.16004 0.16011 0.16064 0.16133 Eigenvalues --- 0.16652 0.17560 0.17671 0.20337 0.20673 Eigenvalues --- 0.22005 0.22743 0.22839 0.22976 0.23669 Eigenvalues --- 0.23869 0.24048 0.24393 0.24552 0.24877 Eigenvalues --- 0.25000 0.25032 0.25598 0.25898 0.27054 Eigenvalues --- 0.28888 0.30027 0.30497 0.31071 0.32339 Eigenvalues --- 0.33180 0.33794 0.34477 0.34711 0.35000 Eigenvalues --- 0.35099 0.35129 0.35267 0.35339 0.35400 Eigenvalues --- 0.35429 0.35461 0.35585 0.35740 0.35836 Eigenvalues --- 0.35969 0.35984 0.37798 0.40045 0.41034 Eigenvalues --- 0.41986 0.42561 0.43974 0.45842 0.46566 Eigenvalues --- 0.46744 0.47767 0.48134 0.48905 0.49892 Eigenvalues --- 0.50113 0.50883 0.51271 0.52432 0.53561 Eigenvalues --- 0.54736 0.56283 0.56855 0.57818 0.60317 Eigenvalues --- 0.64333 0.71263 1.28858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.30982202D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69427 0.30573 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004341 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29290 -0.00000 -0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 -0.00000 0.00000 0.00000 2.53717 R4 2.55211 -0.00000 0.00000 -0.00001 -0.00000 2.55211 R5 1.84803 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60038 -0.00000 -0.00000 0.00000 0.00000 2.60038 R7 2.56015 -0.00000 -0.00000 -0.00000 -0.00000 2.56015 R8 2.49945 0.00000 -0.00000 0.00000 0.00000 2.49945 R9 2.55993 0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 -0.00000 -0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 -0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86817 -0.00000 0.00000 -0.00001 -0.00000 2.86817 R19 2.05287 0.00000 -0.00000 0.00000 0.00000 2.05287 R20 2.06537 0.00000 -0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 -0.00000 -0.00000 2.97083 R22 2.77605 0.00000 -0.00000 0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77681 0.00000 0.00000 0.00001 0.00001 2.77682 R25 2.99446 -0.00000 -0.00001 -0.00000 -0.00001 2.99445 R26 2.54456 0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 0.00000 -0.00000 0.00000 0.00000 2.04476 R28 2.73732 -0.00000 0.00000 -0.00000 -0.00000 2.73732 R29 2.55281 -0.00000 -0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 -0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 -0.00000 -0.00000 -0.00000 2.52553 R32 2.79148 -0.00000 0.00000 -0.00000 -0.00000 2.79148 R33 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 -0.00000 0.00000 0.00000 2.58399 R35 2.04106 0.00000 -0.00000 0.00000 0.00000 2.04106 R36 2.78907 -0.00000 -0.00000 0.00000 0.00000 2.78907 R37 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64550 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 -0.00000 0.00000 0.00000 2.61821 R40 2.04908 0.00000 -0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 0.00000 -0.00000 0.00000 0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71248 0.00000 -0.00000 0.00000 0.00000 2.71249 R45 2.61925 0.00000 -0.00000 0.00000 0.00000 2.61926 R46 2.04858 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 0.00000 -0.00000 0.00000 0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 -0.00000 1.55394 A2 1.86585 -0.00000 -0.00000 -0.00001 -0.00001 1.86584 A3 1.79404 0.00000 0.00000 -0.00000 0.00000 1.79404 A4 1.79344 0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 -0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09550 0.00000 0.00000 0.00001 0.00001 2.09550 A7 2.27752 -0.00000 0.00000 -0.00001 -0.00001 2.27752 A8 1.94977 0.00000 -0.00000 0.00000 0.00000 1.94977 A9 2.00075 -0.00000 -0.00000 0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 -0.00001 -0.00000 2.15859 A11 2.12384 0.00000 -0.00000 0.00000 0.00000 2.12384 A12 1.92660 -0.00000 -0.00000 0.00000 -0.00000 1.92660 A13 2.21247 -0.00000 0.00000 -0.00001 -0.00001 2.21247 A14 2.14411 0.00000 0.00000 0.00000 0.00001 2.14412 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88918 -0.00000 -0.00000 -0.00000 -0.00001 1.88917 A17 1.90510 -0.00000 -0.00000 -0.00000 -0.00000 1.90510 A18 1.96091 -0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 0.00000 -0.00000 0.00001 0.00001 1.87636 A20 1.90636 0.00000 -0.00000 0.00000 0.00000 1.90636 A21 1.97522 -0.00000 0.00000 -0.00000 -0.00000 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2.11860 A59 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 -0.00000 0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 0.00000 -0.00000 0.00000 0.00000 2.10765 A62 2.10217 -0.00000 -0.00000 -0.00000 -0.00000 2.10217 A63 2.07330 0.00000 0.00000 0.00000 0.00000 2.07331 A64 2.08883 0.00000 -0.00000 0.00000 0.00000 2.08883 A65 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A66 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A67 2.09650 -0.00000 0.00000 -0.00000 -0.00000 2.09649 A68 2.09258 0.00000 -0.00000 0.00000 0.00000 2.09259 A69 2.09410 0.00000 -0.00000 0.00000 0.00000 2.09410 A70 2.08892 0.00000 -0.00000 0.00000 0.00000 2.08892 A71 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A72 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09956 A73 2.10759 -0.00000 -0.00000 0.00000 -0.00000 2.10759 A74 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A75 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A76 3.14138 -0.00000 -0.00000 0.00000 -0.00000 3.14138 A77 3.14160 -0.00000 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-2.52204 -0.00000 0.00001 0.00000 0.00001 -2.52203 D56 0.51055 -0.00000 0.00001 -0.00000 0.00000 0.51055 D57 1.21013 -0.00000 0.00001 -0.00001 0.00000 1.21013 D58 -2.04047 -0.00000 0.00000 -0.00001 -0.00001 -2.04048 D59 -0.22672 -0.00000 -0.00000 -0.00001 -0.00001 -0.22673 D60 -2.56736 -0.00000 -0.00000 -0.00000 -0.00001 -2.56737 D61 2.28236 -0.00000 0.00000 0.00000 0.00001 2.28236 D62 -0.05828 -0.00000 0.00000 0.00000 0.00001 -0.05828 D63 3.13135 0.00000 -0.00000 0.00000 0.00000 3.13135 D64 -0.20465 0.00000 0.00000 0.00000 0.00000 -0.20465 D65 -0.02725 -0.00000 -0.00001 0.00001 0.00000 -0.02725 D66 2.91994 0.00000 -0.00000 0.00000 0.00000 2.91994 D67 -2.84012 0.00000 0.00000 -0.00000 0.00000 -2.84012 D68 0.47925 0.00000 0.00000 0.00000 0.00001 0.47926 D69 0.49219 0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47162 0.00000 0.00000 0.00001 0.00001 -2.47161 D71 -0.25770 0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69419 0.00000 0.00000 -0.00001 -0.00001 2.69418 D73 2.77576 -0.00000 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0.00882 D92 -3.12035 -0.00000 0.00000 0.00000 0.00000 -3.12034 D93 3.13435 -0.00000 -0.00000 0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 -0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 -0.00000 0.00000 -0.00000 -0.00685 D96 3.13578 -0.00000 -0.00000 -0.00000 -0.00000 3.13578 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 -0.00000 -0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 0.00000 -0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 0.00000 -0.00000 0.00000 -0.00000 -0.00133 D102 -3.13955 0.00000 -0.00000 0.00000 0.00000 -3.13955 D103 3.13403 0.00000 -0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 0.00000 -0.00000 0.00000 0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.398016D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702957 5.253390 7.299997 2 9 0 -1.095085 8.018898 3.886835 3 9 0 3.921184 9.708281 4.018109 4 8 0 3.114578 5.637898 4.848943 5 1 0 3.291239 5.419310 3.912261 6 7 0 5.238936 7.464233 0.932021 7 7 0 4.373488 6.037412 2.444547 8 7 0 4.968074 7.082751 3.068107 9 7 0 2.058818 7.509262 8.470571 10 7 0 -0.511844 9.399525 15.388608 11 6 0 4.559857 6.315669 1.166665 12 6 0 5.473039 7.920316 2.151282 13 6 0 4.956323 7.167479 4.518515 14 6 0 3.554959 6.926130 5.049131 15 6 0 2.442678 8.032186 4.944408 16 6 0 1.083270 7.560016 4.602708 17 6 0 0.139108 8.436469 4.210895 18 6 0 0.379503 9.856062 4.369628 19 6 0 1.668271 10.259621 4.336230 20 6 0 2.682352 9.397553 4.457013 21 6 0 3.103938 7.548807 6.300883 22 6 0 2.323068 6.880662 7.361968 23 6 0 1.047634 5.474310 8.868864 24 6 0 1.335586 6.724860 9.341047 25 6 0 0.939866 7.282829 10.648865 26 6 0 0.403963 6.470856 11.656267 27 6 0 0.026727 7.010253 12.875425 28 6 0 0.187806 8.381334 13.106297 29 6 0 0.728703 9.202137 12.110773 30 6 0 1.100362 8.651723 10.894200 31 6 0 -0.199120 8.944607 14.368575 32 1 0 4.193051 5.666341 0.385201 33 1 0 5.989520 8.831718 2.412144 34 1 0 0.852064 6.506264 4.686129 35 1 0 -0.453238 10.488495 4.672062 36 1 0 3.744967 8.323793 6.708304 37 1 0 0.485921 4.683628 9.344127 38 1 0 0.287691 5.404364 11.498647 39 1 0 -0.385976 6.374487 13.650299 40 1 0 0.854057 10.263589 12.291889 41 1 0 1.519738 9.281044 10.118515 42 1 0 5.344831 8.140537 4.805462 43 1 0 5.602135 6.386895 4.928582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208335 0.000000 3 F 5.961324 5.294733 0.000000 4 O 2.854503 4.931133 4.231893 0.000000 5 H 3.745254 5.098857 4.336278 0.977939 0.000000 6 N 7.611971 7.011305 4.036850 4.815670 4.105736 7 N 5.596590 5.992643 4.019447 2.743280 1.925486 8 N 5.649464 6.189393 2.981927 2.948631 2.508268 9 N 2.566289 5.587259 5.303632 4.211035 5.163812 10 N 9.355287 11.599012 12.208002 11.763728 12.728397 11 C 6.848947 6.502206 4.477550 4.013400 3.154544 12 C 6.916305 6.794270 3.014981 4.248429 3.757170 13 C 4.688792 6.143572 2.788834 2.416781 2.489206 14 C 3.360710 4.916093 2.989564 1.376064 1.905919 15 C 3.717216 3.692479 2.419361 2.488609 2.934706 16 C 3.602763 2.338435 3.607015 2.807379 3.151899 17 C 4.703208 1.342614 3.994843 4.134311 4.373598 18 C 5.614551 2.404718 3.562150 5.050078 5.326553 19 C 5.817857 3.585935 2.341110 4.869805 5.122732 20 C 5.120143 4.061381 1.350516 3.804659 4.061270 21 C 2.868783 4.866252 3.246887 2.399962 3.205519 22 C 1.742524 5.005587 4.661631 2.913115 3.869545 23 C 1.714525 5.990558 7.050789 4.523138 5.441020 24 C 2.542847 6.109920 6.627201 4.952302 5.916144 25 C 3.989467 7.099850 7.664073 6.408921 7.374517 26 C 4.706027 8.062732 9.010728 7.374341 8.331371 27 C 6.081258 9.114306 10.044810 8.708764 9.670907 28 C 6.767040 9.315345 9.914337 9.180214 10.145698 29 C 6.299630 8.506434 8.714318 8.433882 9.385733 30 C 4.982979 7.370456 7.506929 7.048782 7.999744 31 C 8.198034 10.560614 11.166569 10.608407 11.573454 32 H 7.361081 6.764639 5.441435 4.592266 3.648896 33 H 7.420928 7.281965 2.761430 4.940017 4.601695 34 H 3.020931 2.591972 4.485383 2.428896 2.780273 35 H 6.241918 2.669729 4.491321 6.024026 6.347838 36 H 3.734606 5.610681 3.030678 3.326957 4.057061 37 H 2.446277 6.588296 8.087932 5.294067 6.157614 38 H 4.433332 8.166244 9.363996 7.229411 8.159337 39 H 6.778409 9.926337 11.065483 9.500542 10.452926 40 H 7.123322 8.915309 8.841441 9.050106 9.981236 41 H 4.919310 6.874892 6.569965 6.601849 7.521223 42 H 5.274616 6.506242 2.259317 3.352480 3.524220 43 H 4.702344 6.971472 3.832253 2.599092 2.703584 6 7 8 9 10 6 N 0.000000 7 N 2.252233 0.000000 8 N 2.186724 1.354656 0.000000 9 N 8.181987 6.620952 6.150796 0.000000 10 N 15.678321 14.237942 13.681801 7.618440 0.000000 11 C 1.354772 1.321039 2.090584 7.811972 15.410905 12 C 1.322655 2.200078 1.340549 7.194392 14.602523 13 C 3.609831 2.432713 1.452928 4.912341 12.371006 14 C 4.480617 2.871179 2.438418 3.779515 11.382502 15 C 4.923502 3.735833 3.286268 3.585335 10.939842 16 C 5.545510 4.219184 4.204103 3.989314 11.057297 17 C 6.140399 5.177396 5.143679 4.763385 11.237993 18 C 6.414988 5.851491 5.517264 5.014509 11.064395 19 C 5.670316 5.359450 4.752824 4.980941 11.298129 20 C 4.764390 4.266205 3.537215 4.479184 11.388708 21 C 5.778412 4.332135 3.760725 2.408606 9.954184 22 C 7.084282 5.394100 5.047191 1.301525 8.877407 23 C 9.193492 7.256048 7.183712 2.306981 7.768291 24 C 9.300244 7.567242 7.257605 1.376983 6.865844 25 C 10.626946 8.980627 8.586873 2.459328 5.390086 26 C 11.805643 10.039959 9.744845 3.737043 4.831788 27 C 13.039099 11.342132 10.982060 4.876591 3.509241 28 C 13.212418 11.691314 11.193862 5.074560 2.595220 29 C 12.178958 10.804437 10.209499 4.229197 3.510288 30 C 10.852785 9.431045 8.869532 2.845669 4.833024 31 C 14.570688 13.097441 12.564513 6.476492 1.159834 32 H 2.150653 2.100276 3.131273 8.562974 16.160907 33 H 2.150385 3.228119 2.128973 7.341924 14.525108 34 H 5.852835 4.200588 4.460030 4.096860 11.170240 35 H 7.452175 6.933343 6.600181 5.441959 10.771892 36 H 6.027954 4.878750 4.035741 2.571409 9.727554 37 H 10.054176 8.034309 8.076752 3.349823 7.731168 38 H 11.849535 9.953452 9.787592 4.091055 5.633149 39 H 13.949258 12.179286 11.880668 5.839034 3.491191 40 H 12.494406 11.279056 10.588722 4.862123 3.493130 41 H 10.075958 8.806522 8.150569 2.479020 5.649357 42 H 3.933465 3.307651 2.068637 4.962803 12.160949 43 H 4.155126 2.793231 2.085093 5.134247 12.484744 11 12 13 14 15 11 C 0.000000 12 C 2.092431 0.000000 13 C 3.481044 2.537233 0.000000 14 C 4.056603 3.614549 1.517770 0.000000 15 C 4.658349 4.122760 2.692121 1.572098 0.000000 16 C 5.043952 5.040772 3.893805 2.590434 1.479085 17 C 5.771321 5.741013 4.991045 3.827766 2.451106 18 C 6.345764 5.883220 5.310173 4.373756 2.813110 19 C 5.827707 4.972183 4.517284 3.896149 2.435375 20 C 4.883587 3.909802 3.185586 2.687001 1.469430 21 C 5.477274 4.792686 2.598764 1.469023 1.584596 22 C 6.610917 6.176928 3.886067 2.620846 2.680468 23 C 8.506907 8.407916 6.088531 4.794249 4.887764 24 C 8.796811 8.380952 6.046691 4.835977 4.718601 25 C 10.195679 9.652200 7.329831 6.190555 5.946496 26 C 11.283939 10.869277 8.494514 7.334186 7.186318 27 C 12.574846 12.062245 9.703791 8.585241 8.353574 28 C 12.881639 12.172041 9.897586 8.852868 8.474833 29 C 11.949182 11.106000 8.924964 7.939441 7.460784 30 C 10.585376 9.802748 7.597419 6.570201 6.130715 31 C 14.277591 13.508693 11.258795 10.247897 9.829880 32 H 1.080213 3.136530 4.463216 4.873036 5.426546 33 H 3.150501 1.079562 2.876454 4.063503 4.430767 34 H 5.115729 5.456959 4.160558 2.759293 2.219279 35 H 7.404823 6.933299 6.349494 5.375710 3.807093 36 H 5.950325 4.890345 2.756741 2.177710 2.211859 37 H 9.280701 9.331908 7.031397 5.735399 5.865089 38 H 11.217474 10.981397 8.580614 7.388306 7.382917 39 H 13.427801 12.997886 10.609358 9.477097 9.302784 40 H 12.372940 11.386739 9.318789 8.419682 7.841452 41 H 9.908148 8.997609 6.901976 5.948647 5.402116 42 H 4.145741 2.666384 1.086333 2.176650 2.907497 43 H 3.904284 3.175128 1.092950 2.120434 3.562219 16 17 18 19 20 16 C 0.000000 17 C 1.346525 0.000000 18 C 2.412767 1.448527 0.000000 19 C 2.775086 2.382841 1.350888 0.000000 20 C 2.440253 2.729898 2.349677 1.336454 0.000000 21 C 2.639512 3.734463 4.059030 3.642734 2.644892 22 C 3.100344 4.137569 4.645918 4.582708 3.860387 23 C 4.748844 5.594326 6.315796 6.620359 6.126057 24 C 4.817988 5.538920 5.952607 6.136237 5.728077 25 C 6.054206 6.589352 6.809138 7.017209 6.771068 26 C 7.169408 7.705021 8.034633 8.338834 8.098510 27 C 8.358011 8.781845 8.976172 9.282828 9.144463 28 C 8.589962 8.895707 8.862334 9.090314 9.059006 29 C 7.693719 7.958766 7.776560 7.902188 7.901581 30 C 6.385529 6.755510 6.673838 6.776048 6.670557 31 C 9.946545 10.176005 10.057062 10.289040 10.331849 32 H 5.571724 6.224468 6.926224 6.563792 5.725715 33 H 5.521512 6.133437 6.029371 4.941073 3.929252 34 H 1.082038 2.111834 3.397739 3.856981 3.429577 35 H 3.307818 2.185031 1.088529 2.160085 3.326909 36 H 3.478723 4.387706 4.375340 3.699571 2.711166 37 H 5.577767 6.368215 7.177119 7.587402 7.136476 38 H 7.268683 7.894750 8.405293 8.762404 8.441835 39 H 9.242460 9.676251 9.941739 10.298839 10.152344 40 H 8.153855 8.315768 7.946918 7.997217 8.091846 41 H 5.794529 6.125310 5.889014 5.866387 5.780818 42 H 4.305696 5.247917 5.271381 4.269401 2.964844 43 H 4.680016 5.878817 6.294715 5.551952 4.220376 21 22 23 24 25 21 C 0.000000 22 C 1.477186 0.000000 23 C 3.889274 2.423900 0.000000 24 C 3.612279 2.217240 1.367388 0.000000 25 C 4.864042 3.588688 2.539834 1.475910 0.000000 26 C 6.093601 4.721431 3.029361 2.508521 1.400482 27 C 7.279002 5.973959 4.410657 3.779733 2.421918 28 C 7.450543 6.309412 5.210176 4.270645 2.794867 29 C 6.490768 5.521087 4.950595 3.765181 2.421881 30 C 5.131209 4.136222 3.768384 2.486044 1.399935 31 C 8.828709 7.727474 6.621494 5.706017 4.230252 32 H 6.302789 7.324390 9.050031 9.460061 10.887565 33 H 5.009465 6.461443 8.796798 8.608580 9.784766 34 H 2.960619 3.076384 4.312592 4.685066 6.013733 35 H 4.893703 5.287715 6.708786 6.258136 6.923815 36 H 1.085132 2.128779 4.479194 3.910632 4.947749 37 H 4.931998 3.482962 1.080081 2.211011 2.943510 38 H 6.288611 4.840902 2.738278 2.738070 2.162427 39 H 8.220246 6.865730 5.072246 4.653621 3.404636 40 H 6.951558 6.156811 5.889972 4.632704 3.404677 41 H 4.481590 3.742423 4.034319 2.678142 2.147181 42 H 2.758266 4.153801 6.487365 6.216891 7.367819 43 H 3.078025 4.113083 6.091151 6.147155 7.433781 26 27 28 29 30 26 C 0.000000 27 C 1.385497 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787818 2.425246 1.399055 0.000000 30 C 2.412861 2.787896 2.408162 1.386051 0.000000 31 C 3.720184 2.454024 1.435386 2.454556 3.720983 32 H 11.918110 13.235182 13.610271 12.727632 11.354131 33 H 11.055583 12.180020 12.174878 11.039783 9.791912 34 H 6.984617 8.246196 8.651957 7.899892 6.573035 35 H 8.102798 8.923211 8.717075 7.641082 6.671013 36 H 6.251241 7.320114 7.320589 6.249481 4.962177 37 H 2.923506 4.253716 5.283543 5.303791 4.304188 38 H 1.084328 2.131313 3.384799 3.871985 3.401636 39 H 2.146965 1.083952 2.156988 3.407089 3.871832 40 H 3.871876 3.407226 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392692 2.145007 1.083332 42 H 8.610084 9.730574 9.775314 8.706504 7.439729 43 H 8.502340 9.727593 10.008386 9.124681 7.809226 31 32 33 34 35 31 C 0.000000 32 H 15.019086 0.000000 33 H 13.463590 4.165983 0.000000 34 H 10.039934 5.510503 6.080477 0.000000 35 H 9.821941 7.950997 7.025758 4.190724 0.000000 36 H 8.638344 6.873461 4.873705 3.970074 5.143650 37 H 6.623465 9.745302 9.774899 5.015278 7.510439 38 H 4.583317 11.782578 11.261534 6.924096 8.543982 39 H 2.675136 14.051043 13.152227 9.050219 9.876150 40 H 2.676102 13.192908 11.226424 8.483224 7.734428 41 H 4.596811 10.721478 8.920146 6.136449 5.917299 42 H 11.083098 5.194897 2.573193 4.782264 6.256861 43 H 11.371452 4.811136 3.529828 4.757753 7.318229 36 37 38 39 40 36 H 0.000000 37 H 5.551554 0.000000 38 H 6.589629 2.280507 0.000000 39 H 8.309981 4.707688 2.454501 0.000000 40 H 6.580015 6.321455 4.956014 4.302101 0.000000 41 H 4.183003 4.775425 4.295503 4.955130 2.476304 42 H 2.492781 7.493912 8.823834 10.686077 8.984487 43 H 3.219947 6.969491 8.507317 10.579508 9.580778 41 42 43 41 H 0.000000 42 H 6.645347 0.000000 43 H 7.209541 1.776690 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251320 0.0642739 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1525929245 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1184671134 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000057 -0.000034 0.000024 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2247 2164. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1806 1313. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000002079 0.000000539 0.000000080 2 9 -0.000000623 -0.000002807 -0.000000392 3 9 -0.000002009 0.000000987 0.000000432 4 8 0.000001142 0.000000199 0.000001459 5 1 0.000001642 0.000000391 -0.000001023 6 7 -0.000000704 0.000000623 0.000001051 7 7 0.000001627 0.000001929 -0.000000113 8 7 -0.000000232 0.000001771 0.000000445 9 7 -0.000000085 -0.000000433 -0.000000249 10 7 -0.000001633 -0.000001828 -0.000000834 11 6 0.000001371 0.000001237 -0.000001555 12 6 0.000001134 0.000002506 0.000001438 13 6 0.000000448 0.000001315 0.000000771 14 6 0.000002680 0.000002744 -0.000000528 15 6 -0.000001595 -0.000001105 0.000001331 16 6 0.000000627 -0.000001587 -0.000000183 17 6 0.000000166 -0.000000184 -0.000000019 18 6 -0.000001690 -0.000002588 -0.000000208 19 6 -0.000001903 -0.000001303 0.000000027 20 6 0.000000029 0.000001749 -0.000001336 21 6 -0.000001352 0.000000339 -0.000000028 22 6 0.000000904 0.000000036 -0.000000206 23 6 0.000000940 -0.000000550 0.000000659 24 6 0.000000676 -0.000000497 -0.000000099 25 6 0.000000154 -0.000000846 0.000000134 26 6 0.000000342 -0.000000539 0.000000317 27 6 0.000000463 -0.000001420 -0.000000967 28 6 -0.000000946 -0.000000964 -0.000000088 29 6 -0.000001509 -0.000001388 -0.000000352 30 6 -0.000000890 -0.000000252 -0.000000077 31 6 -0.000001534 -0.000000480 0.000000600 32 1 0.000001730 0.000001000 -0.000000017 33 1 -0.000000719 0.000002853 -0.000000168 34 1 0.000000704 -0.000001090 0.000000119 35 1 -0.000001998 -0.000001687 -0.000000398 36 1 -0.000000422 0.000001496 -0.000000244 37 1 0.000001936 -0.000001340 0.000000163 38 1 0.000001285 -0.000001308 -0.000000052 39 1 0.000000412 -0.000001529 0.000000140 40 1 -0.000002202 -0.000000384 -0.000000189 41 1 -0.000001367 -0.000000232 -0.000000163 42 1 -0.000000305 0.000002319 0.000000053 43 1 0.000001230 0.000002309 0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002853 RMS 0.000001181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001253 RMS 0.000000308 Search for a local minimum. Step number 22 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -3.55D-10 DEPred=-3.40D-10 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.72D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00179 0.00281 0.00545 0.01019 0.01097 Eigenvalues --- 0.01244 0.01450 0.01526 0.01669 0.01788 Eigenvalues --- 0.01846 0.01874 0.01895 0.02046 0.02097 Eigenvalues --- 0.02100 0.02151 0.02157 0.02186 0.02187 Eigenvalues --- 0.02212 0.02217 0.02218 0.02247 0.02367 Eigenvalues --- 0.02402 0.02422 0.02494 0.02520 0.02592 Eigenvalues --- 0.02854 0.03151 0.04106 0.04425 0.05064 Eigenvalues --- 0.05224 0.05791 0.06118 0.06581 0.06675 Eigenvalues --- 0.07881 0.08297 0.09182 0.10090 0.12118 Eigenvalues --- 0.12989 0.15033 0.15764 0.15863 0.15955 Eigenvalues --- 0.15999 0.16000 0.16006 0.16032 0.16093 Eigenvalues --- 0.16698 0.17650 0.17749 0.20240 0.20686 Eigenvalues --- 0.21987 0.22356 0.22776 0.22902 0.23710 Eigenvalues --- 0.23934 0.24022 0.24391 0.24586 0.24901 Eigenvalues --- 0.24991 0.25048 0.25345 0.25908 0.27216 Eigenvalues --- 0.29263 0.29800 0.30661 0.30934 0.32364 Eigenvalues --- 0.33189 0.34194 0.34428 0.34742 0.34997 Eigenvalues --- 0.35053 0.35101 0.35250 0.35350 0.35402 Eigenvalues --- 0.35420 0.35433 0.35625 0.35744 0.35848 Eigenvalues --- 0.35962 0.36005 0.36974 0.40096 0.40320 Eigenvalues --- 0.41961 0.42543 0.44063 0.45806 0.46544 Eigenvalues --- 0.46649 0.47867 0.48319 0.48996 0.49927 Eigenvalues --- 0.50185 0.50960 0.51252 0.52615 0.53127 Eigenvalues --- 0.55343 0.56131 0.56804 0.57806 0.60404 Eigenvalues --- 0.64327 0.69914 1.28365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-7.72350651D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78799970D-03 Quartic linear search produced a step of 0.25319. Iteration 1 RMS(Cart)= 0.00005198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55211 -0.00000 -0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60038 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56015 -0.00000 -0.00000 -0.00000 -0.00000 2.56015 R8 2.49945 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 0.00000 -0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 -0.00000 -0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 -0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 -0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 -0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 -0.00000 -0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97083 0.00000 -0.00000 0.00000 0.00000 2.97084 R22 2.77605 0.00000 0.00000 -0.00000 0.00000 2.77605 R23 2.79507 -0.00000 0.00000 -0.00000 -0.00000 2.79506 R24 2.77682 0.00000 0.00000 0.00000 0.00000 2.77682 R25 2.99445 -0.00000 -0.00000 0.00000 0.00000 2.99445 R26 2.54456 0.00000 -0.00000 0.00000 0.00000 2.54456 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 -0.00000 -0.00000 -0.00001 -0.00001 2.73731 R29 2.55281 -0.00000 -0.00000 0.00000 0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 -0.00000 0.00000 0.00000 2.52553 R32 2.79148 -0.00000 -0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 -0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 -0.00000 -0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 0.00000 -0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 0.00000 -0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 -0.00000 -0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 -0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55394 0.00000 -0.00000 0.00000 0.00000 1.55394 A2 1.86584 0.00000 -0.00000 0.00000 -0.00000 1.86584 A3 1.79404 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 0.00000 -0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 -0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09550 0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27752 -0.00000 -0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 0.00000 0.00000 0.00000 0.00000 1.94977 A9 2.00075 -0.00000 -0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 -0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92660 -0.00000 -0.00000 -0.00000 -0.00000 1.92660 A13 2.21247 -0.00000 -0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88917 -0.00000 -0.00000 -0.00000 -0.00000 1.88917 A17 1.90510 0.00000 -0.00000 0.00000 0.00000 1.90510 A18 1.96091 -0.00000 -0.00000 0.00000 -0.00000 1.96091 A19 1.87636 0.00000 0.00000 0.00000 0.00000 1.87637 A20 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 -0.00000 -0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 -0.00000 0.00000 -0.00000 -0.00000 2.00703 A23 2.00702 -0.00000 -0.00000 -0.00000 -0.00000 2.00702 A24 2.11541 0.00000 0.00000 0.00000 0.00001 2.11541 A25 2.11060 0.00000 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2.10085 A44 2.19278 0.00000 0.00000 0.00000 0.00001 2.19279 A45 2.02782 -0.00000 -0.00000 -0.00000 -0.00001 2.02782 A46 2.13209 -0.00000 -0.00000 0.00000 0.00000 2.13210 A47 1.92843 0.00000 -0.00000 -0.00001 -0.00001 1.92843 A48 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19564 0.00000 -0.00000 0.00000 0.00000 2.19564 A51 2.09522 0.00000 -0.00000 -0.00000 -0.00000 2.09522 A52 1.93193 -0.00000 0.00000 -0.00000 -0.00000 1.93193 A53 2.10261 0.00000 -0.00000 -0.00000 -0.00000 2.10260 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99686 0.00000 -0.00000 -0.00000 -0.00000 1.99686 A56 2.07788 -0.00000 -0.00000 -0.00000 -0.00000 2.07788 A57 2.20840 0.00000 0.00000 0.00000 0.00000 2.20841 A58 2.11860 -0.00000 0.00000 0.00000 0.00000 2.11860 A59 2.08773 -0.00000 -0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 0.00000 -0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A62 2.10217 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-0.00000 -0.00838 D4 3.12250 0.00000 -0.00000 0.00001 0.00000 3.12251 D5 -0.85000 -0.00000 -0.00001 -0.00002 -0.00003 -0.85003 D6 1.68451 0.00000 -0.00001 -0.00002 -0.00003 1.68449 D7 2.90730 -0.00000 -0.00001 -0.00002 -0.00003 2.90727 D8 -0.00806 0.00000 0.00000 0.00000 0.00001 -0.00806 D9 3.13424 0.00000 0.00000 0.00000 0.00000 3.13425 D10 0.00717 -0.00000 -0.00001 -0.00000 -0.00001 0.00716 D11 -3.13135 0.00000 0.00000 0.00001 0.00001 -3.13134 D12 -0.00068 -0.00000 -0.00001 0.00000 -0.00000 -0.00069 D13 3.11910 -0.00000 -0.00000 0.00000 0.00000 3.11910 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13676 0.00000 0.00000 -0.00000 0.00000 -3.13676 D16 -0.00434 0.00000 0.00001 -0.00000 0.00001 -0.00433 D17 3.13432 -0.00000 -0.00000 -0.00001 -0.00001 3.13432 D18 -3.12111 0.00000 0.00000 -0.00000 -0.00000 -3.12111 D19 0.01755 -0.00000 -0.00001 -0.00001 -0.00002 0.01754 D20 -0.84127 -0.00000 0.00000 0.00001 0.00001 -0.84126 D21 -2.99323 0.00000 0.00001 0.00001 0.00001 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-2.58420 -0.00000 0.00000 -0.00001 -0.00001 -2.58420 D41 2.44761 -0.00000 0.00000 -0.00002 -0.00002 2.44760 D42 -0.10265 0.00000 0.00000 -0.00001 -0.00001 -0.10266 D43 0.07931 0.00000 -0.00000 0.00001 0.00001 0.07931 D44 2.67345 0.00000 -0.00000 0.00001 0.00001 2.67346 D45 -2.39488 0.00000 0.00000 0.00001 0.00001 -2.39487 D46 0.19926 0.00000 0.00000 0.00001 0.00001 0.19928 D47 -2.89193 0.00000 0.00000 0.00002 0.00002 -2.89191 D48 0.26648 0.00000 0.00000 0.00001 0.00002 0.26650 D49 -0.27041 -0.00000 -0.00000 0.00001 0.00001 -0.27040 D50 2.88800 -0.00000 -0.00000 0.00001 0.00001 2.88801 D51 2.28726 -0.00000 0.00000 0.00002 0.00002 2.28728 D52 -0.83752 -0.00000 0.00000 0.00001 0.00002 -0.83750 D53 0.05090 -0.00000 -0.00000 -0.00003 -0.00003 0.05087 D54 3.08347 -0.00000 -0.00000 -0.00002 -0.00002 3.08345 D55 -2.52203 -0.00000 0.00000 -0.00003 -0.00002 -2.52205 D56 0.51055 0.00000 0.00000 -0.00001 -0.00001 0.51053 D57 1.21013 -0.00000 0.00000 -0.00004 -0.00004 1.21009 D58 -2.04048 -0.00000 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-0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 -0.00000 0.00000 0.00000 -0.00685 D96 3.13578 -0.00000 -0.00000 0.00000 -0.00000 3.13578 D97 -0.00478 0.00000 -0.00000 0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 0.00000 -0.00000 0.00000 0.00000 3.12459 D100 -0.01075 0.00000 -0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13954 D103 3.13403 0.00000 -0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 0.00000 -0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 -0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000269 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.195862D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702914 5.253401 7.299991 2 9 0 -1.095077 8.018824 3.886738 3 9 0 3.921170 9.708291 4.018155 4 8 0 3.114590 5.637895 4.848957 5 1 0 3.291240 5.419311 3.912270 6 7 0 5.238961 7.464266 0.932045 7 7 0 4.373491 6.037441 2.444553 8 7 0 4.968077 7.082771 3.068126 9 7 0 2.058807 7.509260 8.470577 10 7 0 -0.511767 9.399524 15.388646 11 6 0 4.559873 6.315705 1.166674 12 6 0 5.473061 7.920337 2.151313 13 6 0 4.956319 7.167493 4.518534 14 6 0 3.554954 6.926136 5.049140 15 6 0 2.442657 8.032174 4.944400 16 6 0 1.083265 7.559981 4.602675 17 6 0 0.139102 8.436418 4.210824 18 6 0 0.379472 9.856014 4.369545 19 6 0 1.668235 10.259596 4.336181 20 6 0 2.682324 9.397544 4.457004 21 6 0 3.103911 7.548811 6.300885 22 6 0 2.323045 6.880663 7.361969 23 6 0 1.047596 5.474321 8.868861 24 6 0 1.335569 6.724864 9.341052 25 6 0 0.939865 7.282831 10.648876 26 6 0 0.403913 6.470871 11.656260 27 6 0 0.026696 7.010267 12.875424 28 6 0 0.187844 8.381336 13.106321 29 6 0 0.728791 9.202126 12.110813 30 6 0 1.100430 8.651712 10.894233 31 6 0 -0.199060 8.944610 14.368607 32 1 0 4.193071 5.666386 0.385200 33 1 0 5.989541 8.831738 2.412181 34 1 0 0.852067 6.506228 4.686102 35 1 0 -0.453286 10.488441 4.671944 36 1 0 3.744924 8.323813 6.708301 37 1 0 0.485877 4.683641 9.344121 38 1 0 0.287585 5.404387 11.498622 39 1 0 -0.386047 6.374511 13.650285 40 1 0 0.854199 10.263569 12.291948 41 1 0 1.519844 9.281024 10.118562 42 1 0 5.344819 8.140554 4.805484 43 1 0 5.602136 6.386912 4.928601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208322 0.000000 3 F 5.961305 5.294743 0.000000 4 O 2.854511 4.931124 4.231894 0.000000 5 H 3.745259 5.098813 4.336286 0.977940 0.000000 6 N 7.611983 7.011261 4.036867 4.815681 4.105752 7 N 5.596604 5.992579 4.019448 2.743287 1.925498 8 N 5.649475 6.189358 2.981933 2.948634 2.508278 9 N 2.566287 5.587326 5.303602 4.211035 5.163810 10 N 9.355292 11.599158 12.207962 11.763731 12.728400 11 C 6.848963 6.502140 4.477558 4.013412 3.154560 12 C 6.916318 6.794251 3.015004 4.248436 3.757185 13 C 4.688806 6.143560 2.788830 2.416778 2.489214 14 C 3.360718 4.916089 2.989554 1.376066 1.905922 15 C 3.717204 3.692477 2.419360 2.488609 2.934695 16 C 3.602748 2.338434 3.607022 2.807375 3.151869 17 C 4.703197 1.342615 3.994849 4.134304 4.373561 18 C 5.614540 2.404717 3.562151 5.050072 5.326520 19 C 5.817849 3.585938 2.341109 4.869805 5.122714 20 C 5.120131 4.061383 1.350515 3.804660 4.061262 21 C 2.868783 4.866263 3.246864 2.399960 3.205517 22 C 1.742523 5.005616 4.661606 2.913116 3.869544 23 C 1.714526 5.990583 7.050764 4.523146 5.441025 24 C 2.542847 6.109984 6.627172 4.952306 5.916146 25 C 3.989468 7.099942 7.664039 6.408923 7.374518 26 C 4.706029 8.062791 9.010695 7.374347 8.331375 27 C 6.081261 9.114386 10.044773 8.708769 9.670910 28 C 6.767044 9.315471 9.914297 9.180216 10.145700 29 C 6.299631 8.506592 8.714276 8.433880 9.385731 30 C 4.982979 7.370602 7.506889 7.048780 7.999742 31 C 8.198039 10.560752 11.166528 10.608410 11.573457 32 H 7.361099 6.764558 5.441442 4.592283 3.648914 33 H 7.420940 7.281961 2.761459 4.940026 4.601712 34 H 3.020916 2.591968 4.485393 2.428896 2.780246 35 H 6.241913 2.669729 4.491318 6.024025 6.347807 36 H 3.734612 5.610690 3.030632 3.326956 4.057062 37 H 2.446277 6.588314 8.087908 5.294075 6.157619 38 H 4.433334 8.166260 9.363969 7.229421 8.159344 39 H 6.778413 9.926396 11.065448 9.500549 10.452932 40 H 7.123323 8.915498 8.841396 9.050101 9.981232 41 H 4.919309 6.875069 6.569923 6.601843 7.521218 42 H 5.274627 6.506240 2.259306 3.352478 3.524227 43 H 4.702369 6.971462 3.832248 2.599087 2.703594 6 7 8 9 10 6 N 0.000000 7 N 2.252232 0.000000 8 N 2.186723 1.354655 0.000000 9 N 8.181984 6.620949 6.150790 0.000000 10 N 15.678310 14.237938 13.681785 7.618440 0.000000 11 C 1.354771 1.321039 2.090584 7.811972 15.410904 12 C 1.322655 2.200078 1.340549 7.194388 14.602505 13 C 3.609829 2.432715 1.452928 4.912334 12.370985 14 C 4.480617 2.871176 2.438415 3.779514 11.382498 15 C 4.923497 3.735814 3.286262 3.585345 10.939860 16 C 5.545493 4.219147 4.204086 3.989351 11.057360 17 C 6.140361 5.177340 5.143648 4.763442 11.238100 18 C 6.414943 5.851434 5.517233 5.014566 11.064505 19 C 5.670282 5.359408 4.752803 4.980976 11.298190 20 C 4.764377 4.266180 3.537205 4.479191 11.388723 21 C 5.778410 4.332131 3.760723 2.408603 9.954179 22 C 7.084284 5.394101 5.047190 1.301525 8.877407 23 C 9.193501 7.256060 7.183718 2.306979 7.768296 24 C 9.300246 7.567246 7.257604 1.376982 6.865847 25 C 10.626944 8.980628 8.586867 2.459326 5.390088 26 C 11.805647 10.039967 9.744848 3.737045 4.831789 27 C 13.039099 11.342137 10.982058 4.876591 3.509242 28 C 13.212410 11.691312 11.193849 5.074558 2.595220 29 C 12.178943 10.804427 10.209477 4.229191 3.510290 30 C 10.852772 9.431035 8.869511 2.845662 4.833027 31 C 14.570678 13.097438 12.564498 6.476492 1.159833 32 H 2.150651 2.100279 3.131274 8.562978 16.160916 33 H 2.150384 3.228121 2.128976 7.341919 14.525082 34 H 5.852830 4.200562 4.460021 4.096894 11.170302 35 H 7.452124 6.933285 6.600152 5.442035 10.772041 36 H 6.027944 4.878744 4.035736 2.571401 9.727536 37 H 10.054188 8.034323 8.076760 3.349823 7.731179 38 H 11.849547 9.953468 9.787606 4.091060 5.633149 39 H 13.949262 12.179296 11.880672 5.839036 3.491190 40 H 12.494383 11.279040 10.588690 4.862116 3.493133 41 H 10.075938 8.806505 8.150538 2.479008 5.649360 42 H 3.933458 3.307651 2.068635 4.962793 12.160918 43 H 4.155123 2.793240 2.085094 5.134242 12.484718 11 12 13 14 15 11 C 0.000000 12 C 2.092431 0.000000 13 C 3.481046 2.537229 0.000000 14 C 4.056603 3.614550 1.517768 0.000000 15 C 4.658335 4.122765 2.692124 1.572099 0.000000 16 C 5.043920 5.040768 3.893800 2.590432 1.479084 17 C 5.771264 5.740997 4.991036 3.827763 2.451104 18 C 6.345701 5.883201 5.310167 4.373753 2.813109 19 C 5.827661 4.972171 4.517284 3.896149 2.435379 20 C 4.883564 3.909804 3.185587 2.686999 1.469432 21 C 5.477271 4.792687 2.598768 1.469023 1.584597 22 C 6.610920 6.176930 3.886068 2.620848 2.680470 23 C 8.506921 8.407924 6.088538 4.794255 4.887760 24 C 8.796818 8.380952 6.046688 4.835979 4.718607 25 C 10.195682 9.652194 7.329822 6.190554 5.946506 26 C 11.283948 10.869279 8.494517 7.334191 7.186321 27 C 12.574853 12.062242 9.703788 8.585243 8.353580 28 C 12.881640 12.172027 9.897568 8.852865 8.474848 29 C 11.949176 11.105978 8.924933 7.939431 7.460805 30 C 10.585371 9.802728 7.597390 6.570192 6.130735 31 C 14.277591 13.508677 11.258775 10.247894 9.829897 32 H 1.080214 3.136531 4.463219 4.873038 5.426528 33 H 3.150502 1.079563 2.876453 4.063506 4.430781 34 H 5.115711 5.456963 4.160557 2.759296 2.219280 35 H 7.404756 6.933278 6.349493 5.375713 3.807095 36 H 5.950317 4.890337 2.756744 2.177707 2.211854 37 H 9.280717 9.331918 7.031406 5.735406 5.865083 38 H 11.217490 10.981409 8.580632 7.388318 7.382914 39 H 13.427812 12.997888 10.609363 9.477103 9.302787 40 H 12.372929 11.386707 9.318746 8.419668 7.841478 41 H 9.908138 8.997580 6.901933 5.948631 5.402144 42 H 4.145739 2.666377 1.086333 2.176648 2.907505 43 H 3.904289 3.175119 1.092951 2.120436 3.562225 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448524 0.000000 19 C 2.775091 2.382843 1.350889 0.000000 20 C 2.440256 2.729898 2.349675 1.336454 0.000000 21 C 2.639518 3.734473 4.059042 3.642744 2.644890 22 C 3.100360 4.137595 4.645943 4.582723 3.860387 23 C 4.748852 5.594344 6.315810 6.620365 6.126050 24 C 4.818018 5.538970 5.952655 6.136264 5.728079 25 C 6.054248 6.589422 6.809207 7.017247 6.771074 26 C 7.169431 7.705064 8.034675 8.338855 8.098509 27 C 8.358044 8.781903 8.976229 9.282858 9.144465 28 C 8.590018 8.895801 8.862429 9.090367 9.059017 29 C 7.693792 7.958886 7.776685 7.902259 7.901600 30 C 6.385599 6.755624 6.673955 6.776115 6.670575 31 C 9.946606 10.176107 10.057166 10.289098 10.331863 32 H 5.571687 6.224399 6.926148 6.563736 5.725686 33 H 5.521519 6.133435 6.029368 4.941077 3.929264 34 H 1.082038 2.111834 3.397737 3.856987 3.429582 35 H 3.307819 2.185030 1.088529 2.160083 3.326907 36 H 3.478725 4.387712 4.375349 3.699574 2.711153 37 H 5.577770 6.368228 7.177128 7.587405 7.136468 38 H 7.268684 7.894761 8.405305 8.762408 8.441827 39 H 9.242482 9.676294 9.941781 10.298859 10.152342 40 H 8.153943 8.315913 7.947070 7.997305 8.091871 41 H 5.794618 6.125452 5.889163 5.866476 5.780845 42 H 4.305698 5.247917 5.271386 4.269409 2.964850 43 H 4.680013 5.878811 6.294715 5.551957 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889272 2.423900 0.000000 24 C 3.612276 2.217240 1.367388 0.000000 25 C 4.864038 3.588688 2.539836 1.475910 0.000000 26 C 6.093602 4.721433 3.029362 2.508522 1.400481 27 C 7.279000 5.973960 4.410659 3.779734 2.421918 28 C 7.450537 6.309412 5.210180 4.270647 2.794868 29 C 6.490756 5.521083 4.950598 3.765181 2.421881 30 C 5.131197 4.136217 3.768387 2.486043 1.399934 31 C 8.828704 7.727474 6.621500 5.706020 4.230255 32 H 6.302787 7.324396 9.050050 9.460073 10.887575 33 H 5.009469 6.461446 8.796805 8.608579 9.784757 34 H 2.960625 3.076400 4.312602 4.685097 6.013775 35 H 4.893724 5.287751 6.708812 6.258202 6.923909 36 H 1.085133 2.128779 4.479196 3.910627 4.947739 37 H 4.931996 3.482962 1.080081 2.211012 2.943515 38 H 6.288618 4.840907 2.738275 2.738071 2.162427 39 H 8.220248 6.865733 5.072247 4.653622 3.404637 40 H 6.951543 6.156805 5.889976 4.632703 3.404676 41 H 4.481572 3.742415 4.034322 2.678140 2.147180 42 H 2.758270 4.153800 6.487369 6.216884 7.367804 43 H 3.078035 4.113090 6.091166 6.147157 7.433773 26 27 28 29 30 26 C 0.000000 27 C 1.385497 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425244 1.399055 0.000000 30 C 2.412859 2.787895 2.408163 1.386051 0.000000 31 C 3.720186 2.454026 1.435387 2.454557 3.720986 32 H 11.918125 13.235195 13.610280 12.727636 11.354135 33 H 11.055583 12.180013 12.174858 11.039753 9.791885 34 H 6.984640 8.246228 8.652012 7.899962 6.573102 35 H 8.102859 8.923293 8.717205 7.641249 6.671169 36 H 6.251243 7.320110 7.320572 6.249450 4.962146 37 H 2.923508 4.253721 5.283552 5.303801 4.304197 38 H 1.084329 2.131314 3.384800 3.871984 3.401635 39 H 2.146965 1.083953 2.156988 3.407087 3.871832 40 H 3.871875 3.407224 2.156393 1.084065 2.147631 41 H 3.392164 3.871190 3.392693 2.145008 1.083332 42 H 8.610083 9.730566 9.775289 8.706463 7.439690 43 H 8.502351 9.727595 10.008367 9.124643 7.809190 31 32 33 34 35 31 C 0.000000 32 H 15.019096 0.000000 33 H 13.463566 4.165983 0.000000 34 H 10.039993 5.510481 6.080489 0.000000 35 H 9.822083 7.950913 7.025754 4.190724 0.000000 36 H 8.638326 6.873454 4.873699 3.970078 5.143669 37 H 6.623478 9.745324 9.774907 5.015282 7.510458 38 H 4.583319 11.782598 11.261547 6.924097 8.544005 39 H 2.675137 14.051059 13.152227 9.050241 9.876212 40 H 2.676101 13.192907 11.226382 8.483307 7.734633 41 H 4.596813 10.721478 8.920109 6.136533 5.917495 42 H 11.083069 5.194896 2.573188 4.782268 6.256870 43 H 11.371429 4.811145 3.529819 4.757751 7.318235 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589644 2.280498 0.000000 39 H 8.309984 4.707690 2.454501 0.000000 40 H 6.579973 6.321467 4.956013 4.302100 0.000000 41 H 4.182954 4.775435 4.295503 4.955130 2.476305 42 H 2.492782 7.493917 8.823849 10.686077 8.984431 43 H 3.219963 6.969509 8.507349 10.579521 9.580723 41 42 43 41 H 0.000000 42 H 6.645292 0.000000 43 H 7.209486 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251304 0.0642736 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1517644266 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1176386319 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000025 -0.000024 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2090 300. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2511 859. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 4 cycles NFock= 4 Conv=0.96D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001750 0.000000243 0.000000250 2 9 -0.000000033 -0.000002402 -0.000000257 3 9 -0.000001480 0.000001022 -0.000000134 4 8 0.000001323 0.000000621 -0.000000162 5 1 0.000001704 0.000000857 0.000000556 6 7 0.000000638 0.000000976 0.000001038 7 7 0.000001297 0.000001669 -0.000000214 8 7 0.000000726 0.000001757 0.000000513 9 7 0.000000278 0.000000255 -0.000000241 10 7 -0.000001844 -0.000001283 -0.000000027 11 6 0.000000895 0.000001134 -0.000001103 12 6 -0.000000409 0.000003416 0.000000025 13 6 0.000001330 0.000001896 0.000000611 14 6 0.000001260 0.000000334 0.000000522 15 6 -0.000000391 -0.000000050 0.000000882 16 6 0.000000437 -0.000001106 -0.000000255 17 6 -0.000000724 -0.000001911 -0.000000262 18 6 -0.000001532 -0.000000713 -0.000000164 19 6 -0.000001985 -0.000001408 -0.000000131 20 6 -0.000000965 0.000000455 -0.000000388 21 6 -0.000000347 0.000001480 -0.000001202 22 6 0.000000768 0.000000041 -0.000000052 23 6 0.000001089 -0.000001270 0.000000658 24 6 0.000000267 -0.000000830 -0.000000119 25 6 0.000000080 -0.000001035 -0.000000120 26 6 0.000000151 -0.000001279 0.000000482 27 6 0.000000133 -0.000002071 -0.000000276 28 6 -0.000000925 -0.000000605 0.000000204 29 6 -0.000001259 -0.000000532 -0.000000694 30 6 -0.000000745 0.000000469 0.000000290 31 6 -0.000001228 -0.000001583 -0.000000968 32 1 0.000001671 0.000000987 0.000000424 33 1 -0.000000605 0.000002272 0.000000212 34 1 0.000000912 -0.000000986 0.000000146 35 1 -0.000002086 -0.000002204 -0.000000343 36 1 -0.000000713 0.000000984 0.000000074 37 1 0.000002130 -0.000000969 0.000000094 38 1 0.000001327 -0.000000873 0.000000136 39 1 0.000000603 -0.000001456 -0.000000182 40 1 -0.000002260 -0.000000589 -0.000000343 41 1 -0.000001591 -0.000000292 0.000000075 42 1 -0.000000235 0.000001921 0.000000136 43 1 0.000000584 0.000002656 0.000000311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003416 RMS 0.000001083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000797 RMS 0.000000227 Search for a local minimum. Step number 23 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -1.44D-10 DEPred=-1.20D-10 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.67D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00187 0.00275 0.00487 0.00994 0.01095 Eigenvalues --- 0.01226 0.01464 0.01529 0.01691 0.01789 Eigenvalues --- 0.01848 0.01879 0.01896 0.02027 0.02095 Eigenvalues --- 0.02102 0.02151 0.02159 0.02186 0.02194 Eigenvalues --- 0.02209 0.02213 0.02220 0.02227 0.02365 Eigenvalues --- 0.02417 0.02453 0.02488 0.02536 0.02588 Eigenvalues --- 0.02914 0.03236 0.04033 0.04439 0.05076 Eigenvalues --- 0.05241 0.05783 0.06151 0.06568 0.06671 Eigenvalues --- 0.07911 0.08296 0.09239 0.10048 0.12077 Eigenvalues --- 0.13107 0.15162 0.15747 0.15864 0.15953 Eigenvalues --- 0.15998 0.16000 0.16006 0.16063 0.16130 Eigenvalues --- 0.16749 0.17649 0.17739 0.20377 0.20751 Eigenvalues --- 0.21962 0.22217 0.22784 0.22912 0.23721 Eigenvalues --- 0.23933 0.24098 0.24465 0.24596 0.24888 Eigenvalues --- 0.25000 0.25065 0.25664 0.25922 0.27314 Eigenvalues --- 0.28994 0.30020 0.30667 0.31102 0.32395 Eigenvalues --- 0.33061 0.33377 0.34519 0.34698 0.34960 Eigenvalues --- 0.35065 0.35139 0.35228 0.35343 0.35401 Eigenvalues --- 0.35409 0.35441 0.35654 0.35743 0.35817 Eigenvalues --- 0.35973 0.36001 0.36753 0.39909 0.40583 Eigenvalues --- 0.41988 0.42534 0.43834 0.45815 0.46583 Eigenvalues --- 0.46791 0.47890 0.48148 0.49077 0.49982 Eigenvalues --- 0.50334 0.51153 0.51796 0.52910 0.53375 Eigenvalues --- 0.55269 0.56438 0.56719 0.57936 0.60257 Eigenvalues --- 0.64353 0.67909 1.28573 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.82326530D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86858678D-03 Quartic linear search produced a step of -0.02697. Iteration 1 RMS(Cart)= 0.00001323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 -0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 -0.00000 0.00000 0.00000 2.60039 R7 2.56015 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 0.00000 -0.00000 0.00000 0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 0.00000 -0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 0.00000 0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 -0.00000 -0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 0.00000 -0.00000 -0.00000 -0.00000 2.97083 R22 2.77605 -0.00000 -0.00000 0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 0.00000 0.00000 2.79506 R24 2.77682 -0.00000 -0.00000 0.00000 0.00000 2.77683 R25 2.99445 -0.00000 -0.00000 -0.00000 -0.00000 2.99445 R26 2.54456 0.00000 -0.00000 0.00000 0.00000 2.54457 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73731 0.00000 0.00000 0.00000 0.00000 2.73731 R29 2.55281 -0.00000 -0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 -0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 -0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 -0.00000 -0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 -0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 0.00000 -0.00000 0.00000 0.00000 2.78907 R37 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 -0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 -0.00000 -0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 -0.00000 -0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 -0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 -0.00000 -0.00000 -0.00000 2.04720 A1 1.55394 0.00000 -0.00000 0.00000 0.00000 1.55394 A2 1.86584 -0.00000 0.00000 -0.00000 -0.00000 1.86584 A3 1.79405 0.00000 -0.00000 0.00000 0.00000 1.79405 A4 1.79344 0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 -0.00000 -0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 0.00000 -0.00000 0.00000 0.00000 2.09551 A7 2.27751 -0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 -0.00000 -0.00000 0.00000 0.00000 1.94977 A9 2.00075 -0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 0.00000 -0.00000 0.00000 0.00000 2.12385 A12 1.92660 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 0.00000 -0.00000 0.00000 0.00000 2.14412 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88917 -0.00000 0.00000 -0.00000 0.00000 1.88917 A17 1.90510 0.00000 -0.00000 0.00000 0.00000 1.90510 A18 1.96091 0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87637 -0.00000 -0.00000 -0.00000 -0.00000 1.87637 A20 1.90636 -0.00000 -0.00000 0.00000 0.00000 1.90636 A21 1.97522 0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 -0.00000 0.00000 -0.00000 -0.00000 2.00703 A23 2.00702 -0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11541 0.00000 -0.00000 0.00000 0.00000 2.11542 A25 2.11061 0.00000 -0.00000 0.00000 0.00000 2.11061 A26 2.02757 -0.00000 0.00000 0.00000 0.00000 2.02757 A27 2.16569 0.00000 0.00000 -0.00000 -0.00000 2.16568 A28 1.94971 -0.00000 -0.00000 -0.00000 -0.00000 1.94971 A29 2.07593 0.00000 -0.00000 0.00000 0.00000 2.07594 A30 2.09360 0.00000 0.00000 0.00000 0.00000 2.09361 A31 2.09888 0.00000 0.00000 0.00000 0.00000 2.09888 A32 2.08227 -0.00000 -0.00000 0.00000 0.00000 2.08227 A33 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A34 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A35 2.07580 -0.00000 -0.00000 -0.00000 -0.00000 2.07580 A36 2.08248 -0.00000 -0.00000 -0.00000 -0.00000 2.08248 A37 2.03576 -0.00000 -0.00000 -0.00000 -0.00000 2.03576 A38 2.06335 0.00000 -0.00000 0.00000 0.00000 2.06335 A39 2.16897 0.00000 0.00000 0.00000 0.00000 2.16897 A40 2.12817 0.00000 0.00000 0.00000 0.00000 2.12817 A41 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 A42 2.11560 0.00000 -0.00000 0.00000 0.00000 2.11561 A43 2.10085 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0.00000 2.10765 A62 2.10216 0.00000 0.00000 0.00000 0.00000 2.10217 A63 2.07331 -0.00000 0.00000 -0.00000 -0.00000 2.07331 A64 2.08883 -0.00000 -0.00000 -0.00000 -0.00000 2.08883 A65 2.09943 -0.00000 -0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A67 2.09649 0.00000 0.00000 0.00000 0.00000 2.09649 A68 2.09259 -0.00000 -0.00000 0.00000 0.00000 2.09259 A69 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A70 2.08892 -0.00000 -0.00000 0.00000 0.00000 2.08892 A71 2.09470 0.00000 0.00000 0.00000 0.00000 2.09470 A72 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09956 A73 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A74 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A75 2.09623 -0.00000 -0.00000 -0.00000 -0.00000 2.09623 A76 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 A77 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00733 -0.00000 -0.00000 -0.00000 -0.00000 0.00733 D2 3.13355 -0.00000 -0.00000 -0.00000 -0.00001 3.13355 D3 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-0.00000 -0.03395 D40 -2.58420 0.00000 0.00000 0.00000 0.00000 -2.58420 D41 2.44760 -0.00000 0.00000 -0.00000 -0.00000 2.44759 D42 -0.10266 0.00000 0.00000 0.00000 0.00000 -0.10266 D43 0.07931 0.00000 -0.00000 0.00001 0.00001 0.07932 D44 2.67346 0.00000 -0.00000 0.00000 0.00000 2.67346 D45 -2.39487 0.00000 -0.00000 0.00001 0.00001 -2.39486 D46 0.19928 0.00000 -0.00000 0.00000 0.00000 0.19928 D47 -2.89191 0.00000 -0.00000 0.00000 0.00000 -2.89191 D48 0.26650 0.00000 -0.00000 0.00001 0.00001 0.26650 D49 -0.27040 -0.00000 -0.00000 -0.00000 -0.00000 -0.27040 D50 2.88801 -0.00000 -0.00000 -0.00000 -0.00000 2.88801 D51 2.28728 0.00000 -0.00000 0.00000 0.00000 2.28728 D52 -0.83750 0.00000 -0.00000 0.00000 0.00000 -0.83750 D53 0.05087 -0.00000 0.00000 -0.00000 -0.00000 0.05087 D54 3.08345 -0.00000 0.00000 -0.00000 -0.00000 3.08345 D55 -2.52205 0.00000 0.00000 0.00001 0.00001 -2.52205 D56 0.51053 0.00000 0.00000 0.00000 0.00000 0.51054 D57 1.21009 0.00000 0.00000 0.00000 0.00000 1.21009 D58 -2.04050 -0.00000 0.00000 -0.00000 -0.00000 -2.04051 D59 -0.22674 0.00000 0.00000 0.00000 0.00000 -0.22674 D60 -2.56738 0.00000 0.00000 -0.00000 0.00000 -2.56738 D61 2.28236 0.00000 -0.00000 0.00001 0.00001 2.28237 D62 -0.05827 0.00000 -0.00000 0.00000 0.00000 -0.05827 D63 3.13135 -0.00000 0.00000 0.00000 0.00000 3.13135 D64 -0.20465 -0.00000 0.00000 -0.00000 -0.00000 -0.20465 D65 -0.02725 -0.00000 -0.00000 -0.00000 -0.00000 -0.02725 D66 2.91994 -0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84013 0.00000 0.00000 0.00000 0.00000 -2.84012 D68 0.47925 0.00000 0.00000 0.00000 0.00001 0.47926 D69 0.49219 0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47162 -0.00000 0.00000 0.00001 0.00001 -2.47161 D71 -0.25770 -0.00000 -0.00000 -0.00000 -0.00000 -0.25770 D72 2.69419 -0.00000 -0.00000 -0.00001 -0.00001 2.69418 D73 2.77576 -0.00000 -0.00000 -0.00000 -0.00000 2.77576 D74 -0.25339 -0.00000 -0.00000 -0.00000 -0.00000 -0.25339 D75 -0.06642 -0.00000 0.00000 -0.00001 -0.00001 -0.06642 D76 3.05897 -0.00000 0.00000 -0.00001 -0.00001 3.05896 D77 1.26689 -0.00000 0.00000 -0.00001 -0.00000 1.26688 D78 -1.89090 -0.00000 0.00000 -0.00001 -0.00001 -1.89091 D79 -2.68229 0.00000 0.00000 -0.00000 -0.00000 -2.68229 D80 0.44310 0.00000 0.00000 -0.00001 -0.00001 0.44310 D81 0.00812 -0.00000 -0.00000 -0.00000 -0.00000 0.00812 D82 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D83 -3.12162 -0.00000 0.00000 -0.00000 -0.00000 -3.12162 D84 0.00999 -0.00000 0.00000 -0.00000 -0.00000 0.00999 D85 -2.95338 -0.00000 0.00000 -0.00001 -0.00001 -2.95338 D86 0.18862 0.00000 0.00000 -0.00001 -0.00001 0.18861 D87 0.19862 -0.00000 0.00000 -0.00001 -0.00001 0.19861 D88 -2.94258 -0.00000 0.00000 -0.00001 -0.00001 -2.94258 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02164 0.00000 0.00000 0.00000 0.00000 0.02165 D91 0.00882 -0.00000 0.00000 -0.00000 -0.00000 0.00882 D92 -3.12035 -0.00000 0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 -0.00000 -0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 0.00000 -0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 -0.00000 -0.00000 -0.00000 -0.00000 -0.00685 D96 3.13578 0.00000 0.00000 0.00000 0.00000 3.13578 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12459 0.00000 -0.00000 0.00000 0.00000 3.12459 D100 -0.01075 0.00000 -0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13954 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 -0.00000 0.00000 0.00000 3.13403 D104 -0.00419 -0.00000 -0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 -0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.389369D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702913 5.253407 7.299994 2 9 0 -1.095075 8.018817 3.886711 3 9 0 3.921169 9.708284 4.018138 4 8 0 3.114585 5.637898 4.848964 5 1 0 3.291232 5.419315 3.912276 6 7 0 5.238975 7.464266 0.932054 7 7 0 4.373472 6.037455 2.444555 8 7 0 4.968076 7.082772 3.068133 9 7 0 2.058801 7.509267 8.470578 10 7 0 -0.511765 9.399516 15.388655 11 6 0 4.559864 6.315718 1.166676 12 6 0 5.473078 7.920331 2.151323 13 6 0 4.956318 7.167490 4.518542 14 6 0 3.554950 6.926139 5.049143 15 6 0 2.442653 8.032175 4.944395 16 6 0 1.083262 7.559979 4.602664 17 6 0 0.139102 8.436413 4.210802 18 6 0 0.379470 9.856010 4.369517 19 6 0 1.668233 10.259590 4.336155 20 6 0 2.682323 9.397541 4.456988 21 6 0 3.103901 7.548820 6.300884 22 6 0 2.323038 6.880672 7.361969 23 6 0 1.047602 5.474322 8.868867 24 6 0 1.335570 6.724866 9.341056 25 6 0 0.939869 7.282832 10.648882 26 6 0 0.403915 6.470869 11.656264 27 6 0 0.026701 7.010263 12.875429 28 6 0 0.187849 8.381332 13.106329 29 6 0 0.728796 9.202123 12.110823 30 6 0 1.100435 8.651712 10.894242 31 6 0 -0.199056 8.944604 14.368615 32 1 0 4.193051 5.666408 0.385199 33 1 0 5.989574 8.831722 2.412195 34 1 0 0.852064 6.506227 4.686097 35 1 0 -0.453289 10.488440 4.671911 36 1 0 3.744910 8.323826 6.708299 37 1 0 0.485889 4.683638 9.344129 38 1 0 0.287585 5.404387 11.498623 39 1 0 -0.386043 6.374505 13.650290 40 1 0 0.854203 10.263566 12.291959 41 1 0 1.519848 9.281026 10.118572 42 1 0 5.344823 8.140548 4.805494 43 1 0 5.602128 6.386904 4.928608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208333 0.000000 3 F 5.961305 5.294741 0.000000 4 O 2.854505 4.931120 4.231890 0.000000 5 H 3.745253 5.098800 4.336275 0.977940 0.000000 6 N 7.611983 7.011256 4.036848 4.815686 4.105758 7 N 5.596598 5.992547 4.019419 2.743287 1.925499 8 N 5.649470 6.189350 2.981918 2.948635 2.508280 9 N 2.566286 5.587345 5.303613 4.211033 5.163807 10 N 9.355290 11.599194 12.207984 11.763727 12.728396 11 C 6.848961 6.502113 4.477530 4.013417 3.154565 12 C 6.916317 6.794255 3.014995 4.248441 3.757191 13 C 4.688798 6.143559 2.788829 2.416777 2.489213 14 C 3.360714 4.916089 2.989551 1.376067 1.905920 15 C 3.717204 3.692478 2.419360 2.488607 2.934688 16 C 3.602754 2.338434 3.607021 2.807371 3.151858 17 C 4.703206 1.342615 3.994848 4.134301 4.373548 18 C 5.614549 2.404717 3.562151 5.050069 5.326508 19 C 5.817853 3.585936 2.341110 4.869800 5.122700 20 C 5.120134 4.061384 1.350515 3.804657 4.061251 21 C 2.868782 4.866265 3.246866 2.399961 3.205516 22 C 1.742523 5.005626 4.661611 2.913114 3.869541 23 C 1.714526 5.990609 7.050772 4.523141 5.441020 24 C 2.542847 6.110010 6.627183 4.952302 5.916142 25 C 3.989467 7.099974 7.664054 6.408920 7.374514 26 C 4.706028 8.062821 9.010710 7.374342 8.331370 27 C 6.081259 9.114418 10.044790 8.708764 9.670905 28 C 6.767043 9.315508 9.914318 9.180213 10.145696 29 C 6.299631 8.506630 8.714298 8.433878 9.385729 30 C 4.982979 7.370639 7.506910 7.048778 7.999740 31 C 8.198038 10.560788 11.166550 10.608407 11.573453 32 H 7.361097 6.764517 5.441409 4.592287 3.648918 33 H 7.420942 7.281982 2.761469 4.940032 4.601718 34 H 3.020920 2.591968 4.485392 2.428893 2.780237 35 H 6.241922 2.669731 4.491319 6.024021 6.347795 36 H 3.734612 5.610690 3.030636 3.326958 4.057062 37 H 2.446277 6.588344 8.087916 5.294069 6.157613 38 H 4.433332 8.166285 9.363980 7.229414 8.159338 39 H 6.778411 9.926427 11.065464 9.500544 10.452926 40 H 7.123322 8.915536 8.841421 9.050101 9.981231 41 H 4.919310 6.875107 6.569945 6.601844 7.521218 42 H 5.274620 6.506248 2.259317 3.352478 3.524228 43 H 4.702357 6.971458 3.832250 2.599081 2.703590 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181985 6.620944 6.150788 0.000000 10 N 15.678313 14.237933 13.681784 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811969 15.410902 12 C 1.322655 2.200078 1.340549 7.194390 14.602509 13 C 3.609829 2.432717 1.452929 4.912332 12.370983 14 C 4.480618 2.871171 2.438414 3.779513 11.382498 15 C 4.923496 3.735796 3.286257 3.585351 10.939870 16 C 5.545492 4.219123 4.204080 3.989363 11.057378 17 C 6.140355 5.177309 5.143639 4.763459 11.238131 18 C 6.414934 5.851402 5.517223 5.014585 11.064542 19 C 5.670267 5.359375 4.752790 4.980992 11.298224 20 C 4.764366 4.266152 3.537194 4.479204 11.388746 21 C 5.778410 4.332125 3.760721 2.408604 9.954180 22 C 7.084284 5.394095 5.047187 1.301525 8.877408 23 C 9.193502 7.256054 7.183714 2.306980 7.768295 24 C 9.300247 7.567240 7.257601 1.376982 6.865846 25 C 10.626945 8.980622 8.586864 2.459327 5.390087 26 C 11.805648 10.039961 9.744844 3.737046 4.831789 27 C 13.039100 11.342131 10.982054 4.876592 3.509242 28 C 13.212413 11.691306 11.193847 5.074559 2.595220 29 C 12.178947 10.804423 10.209476 4.229192 3.510290 30 C 10.852775 9.431031 8.869510 2.845662 4.833026 31 C 14.570681 13.097433 12.564497 6.476492 1.159833 32 H 2.150651 2.100279 3.131275 8.562973 16.160912 33 H 2.150384 3.228121 2.128976 7.341925 14.525092 34 H 5.852834 4.200545 4.460018 4.096901 11.170313 35 H 7.452115 6.933254 6.600141 5.442053 10.772083 36 H 6.027941 4.878739 4.035735 2.571400 9.727537 37 H 10.054189 8.034317 8.076755 3.349823 7.731177 38 H 11.849546 9.953462 9.787602 4.091061 5.633149 39 H 13.949262 12.179289 11.880668 5.839037 3.491191 40 H 12.494389 11.279036 10.588691 4.862116 3.493132 41 H 10.075943 8.806501 8.150539 2.479009 5.649360 42 H 3.933458 3.307651 2.068635 4.962791 12.160918 43 H 4.155121 2.793247 2.085095 5.134240 12.484715 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056602 3.614553 1.517768 0.000000 15 C 4.658323 4.122770 2.692126 1.572098 0.000000 16 C 5.043903 5.040774 3.893800 2.590432 1.479084 17 C 5.771238 5.741001 4.991036 3.827763 2.451105 18 C 6.345672 5.883203 5.310168 4.373753 2.813109 19 C 5.827629 4.972169 4.517283 3.896146 2.435377 20 C 4.883539 3.909802 3.185587 2.686997 1.469433 21 C 5.477267 4.792689 2.598769 1.469024 1.584595 22 C 6.610917 6.176931 3.886066 2.620847 2.680472 23 C 8.506920 8.407924 6.088531 4.794253 4.887766 24 C 8.796816 8.380953 6.046683 4.835977 4.718614 25 C 10.195680 9.652196 7.329818 6.190553 5.946515 26 C 11.283946 10.869280 8.494512 7.334190 7.186328 27 C 12.574851 12.062243 9.703784 8.585242 8.353588 28 C 12.881638 12.172030 9.897566 8.852864 8.474858 29 C 11.949175 11.105982 8.924932 7.939432 7.460816 30 C 10.585370 9.802732 7.597388 6.570193 6.130747 31 C 14.277589 13.508681 11.258773 10.247893 9.829907 32 H 1.080214 3.136532 4.463221 4.873035 5.426511 33 H 3.150503 1.079563 2.876453 4.063513 4.430797 34 H 5.115701 5.456971 4.160558 2.759297 2.219280 35 H 7.404727 6.933280 6.349493 5.375711 3.807094 36 H 5.950314 4.890337 2.756747 2.177708 2.211852 37 H 9.280716 9.331918 7.031397 5.735403 5.865090 38 H 11.217488 10.981408 8.580626 7.388315 7.382919 39 H 13.427809 12.997888 10.609357 9.477101 9.302795 40 H 12.372929 11.386714 9.318747 8.419670 7.841491 41 H 9.908138 8.997587 6.901934 5.948633 5.402157 42 H 4.145740 2.666377 1.086333 2.176648 2.907513 43 H 3.904294 3.175116 1.092950 2.120434 3.562225 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448524 0.000000 19 C 2.775088 2.382840 1.350888 0.000000 20 C 2.440256 2.729899 2.349676 1.336454 0.000000 21 C 2.639518 3.734474 4.059043 3.642743 2.644891 22 C 3.100366 4.137604 4.645952 4.582730 3.860392 23 C 4.748866 5.594366 6.315833 6.620381 6.126062 24 C 4.818033 5.538992 5.952679 6.136283 5.728093 25 C 6.054265 6.589450 6.809238 7.017273 6.771092 26 C 7.169446 7.705089 8.034704 8.338879 8.098526 27 C 8.358060 8.781931 8.976262 9.282885 9.144483 28 C 8.590036 8.895832 8.862465 9.090399 9.059039 29 C 7.693812 7.958919 7.776723 7.902294 7.901623 30 C 6.385620 6.755656 6.673992 6.776148 6.670597 31 C 9.946624 10.176138 10.057203 10.289131 10.331885 32 H 5.571661 6.224362 6.926107 6.563694 5.725655 33 H 5.521537 6.133456 6.029390 4.941094 3.929279 34 H 1.082038 2.111833 3.397737 3.856984 3.429582 35 H 3.307819 2.185031 1.088529 2.160083 3.326907 36 H 3.478725 4.387712 4.375349 3.699573 2.711153 37 H 5.577785 6.368252 7.177153 7.587422 7.136480 38 H 7.268696 7.894781 8.405329 8.762428 8.441841 39 H 9.242497 9.676320 9.941812 10.298885 10.152359 40 H 8.153964 8.315946 7.947111 7.997342 8.091897 41 H 5.794640 6.125486 5.889202 5.866511 5.780869 42 H 4.305705 5.247926 5.271396 4.269418 2.964859 43 H 4.680010 5.878809 6.294715 5.551957 4.220382 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889273 2.423901 0.000000 24 C 3.612277 2.217240 1.367388 0.000000 25 C 4.864039 3.588688 2.539836 1.475910 0.000000 26 C 6.093603 4.721434 3.029360 2.508522 1.400481 27 C 7.279001 5.973960 4.410657 3.779733 2.421918 28 C 7.450539 6.309413 5.210179 4.270647 2.794868 29 C 6.490758 5.521084 4.950598 3.765181 2.421881 30 C 5.131198 4.136218 3.768387 2.486043 1.399935 31 C 8.828705 7.727475 6.621498 5.706019 4.230254 32 H 6.302781 7.324391 9.050048 9.460070 10.887571 33 H 5.009475 6.461451 8.796808 8.608584 9.784763 34 H 2.960626 3.076404 4.312613 4.685107 6.013786 35 H 4.893722 5.287758 6.708836 6.258227 6.923943 36 H 1.085133 2.128779 4.479196 3.910627 4.947739 37 H 4.931997 3.482963 1.080081 2.211013 2.943515 38 H 6.288619 4.840908 2.738272 2.738071 2.162427 39 H 8.220249 6.865734 5.072245 4.653622 3.404636 40 H 6.951545 6.156806 5.889976 4.632703 3.404676 41 H 4.481574 3.742416 4.034324 2.678141 2.147181 42 H 2.758272 4.153798 6.487362 6.216880 7.367800 43 H 3.078040 4.113087 6.091154 6.147149 7.433766 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720186 2.454026 1.435387 2.454557 3.720985 32 H 11.918122 13.235191 13.610276 12.727632 11.354132 33 H 11.055587 12.180018 12.174866 11.039763 9.791895 34 H 6.984649 8.246238 8.652024 7.899975 6.573117 35 H 8.102892 8.923329 8.717246 7.641292 6.671209 36 H 6.251244 7.320111 7.320573 6.249450 4.962145 37 H 2.923505 4.253718 5.283551 5.303801 4.304199 38 H 1.084329 2.131313 3.384800 3.871984 3.401636 39 H 2.146965 1.083953 2.156988 3.407088 3.871832 40 H 3.871875 3.407224 2.156394 1.084066 2.147630 41 H 3.392165 3.871191 3.392693 2.145007 1.083332 42 H 8.610078 9.730561 9.775287 8.706462 7.439689 43 H 8.502343 9.727587 10.008361 9.124640 7.809187 31 32 33 34 35 31 C 0.000000 32 H 15.019091 0.000000 33 H 13.463575 4.165984 0.000000 34 H 10.040004 5.510464 6.080507 0.000000 35 H 9.822124 7.950872 7.025774 4.190723 0.000000 36 H 8.638326 6.873448 4.873703 3.970078 5.143666 37 H 6.623476 9.745323 9.774909 5.015294 7.510485 38 H 4.583319 11.782594 11.261549 6.924103 8.544032 39 H 2.675138 14.051055 13.152231 9.050249 9.876247 40 H 2.676101 13.192904 11.226395 8.483321 7.734677 41 H 4.596812 10.721475 8.920121 6.136548 5.917536 42 H 11.083068 5.194897 2.573189 4.782273 6.256879 43 H 11.371425 4.811151 3.529813 4.757747 7.318235 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589646 2.280493 0.000000 39 H 8.309986 4.707687 2.454500 0.000000 40 H 6.579973 6.321468 4.956013 4.302100 0.000000 41 H 4.182953 4.775438 4.295503 4.955130 2.476304 42 H 2.492785 7.493909 8.823844 10.686072 8.984433 43 H 3.219973 6.969494 8.507339 10.579513 9.580723 41 42 43 41 H 0.000000 42 H 6.645293 0.000000 43 H 7.209486 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251304 0.0642735 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1516255984 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1174998005 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000007 -0.000005 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2460 1724. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2498 1753. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001647 -0.000000193 0.000000238 2 9 -0.000000102 -0.000002487 -0.000000225 3 9 -0.000001285 0.000001104 -0.000000081 4 8 0.000001638 0.000000613 0.000000002 5 1 0.000001607 0.000000749 0.000000427 6 7 0.000000507 0.000001901 0.000000404 7 7 0.000001305 0.000001297 0.000000261 8 7 0.000000803 0.000001735 -0.000000098 9 7 0.000000106 0.000000291 -0.000000024 10 7 -0.000001864 -0.000001207 0.000000093 11 6 0.000001287 0.000001275 0.000000013 12 6 -0.000000375 0.000002672 -0.000000091 13 6 0.000000888 0.000001950 0.000000197 14 6 0.000000944 0.000000383 0.000000419 15 6 -0.000000318 0.000000126 0.000000339 16 6 0.000000275 -0.000000906 -0.000000166 17 6 -0.000000621 -0.000001934 -0.000000140 18 6 -0.000001671 -0.000000983 -0.000000091 19 6 -0.000001815 -0.000000663 -0.000000150 20 6 -0.000001252 -0.000000090 -0.000000101 21 6 -0.000000221 0.000001172 -0.000000996 22 6 0.000000597 -0.000000006 0.000000194 23 6 0.000001175 -0.000000972 0.000000186 24 6 0.000000544 -0.000000656 0.000000014 25 6 -0.000000016 -0.000000814 -0.000000149 26 6 0.000000443 -0.000001278 0.000000248 27 6 -0.000000028 -0.000001476 -0.000000002 28 6 -0.000000970 -0.000000723 0.000000161 29 6 -0.000001371 -0.000000536 -0.000000253 30 6 -0.000000960 -0.000000014 0.000000056 31 6 -0.000001135 -0.000001745 -0.000001154 32 1 0.000001769 0.000000991 0.000000430 33 1 -0.000000679 0.000002337 0.000000202 34 1 0.000000955 -0.000000999 0.000000095 35 1 -0.000002043 -0.000002237 -0.000000419 36 1 -0.000000550 0.000000942 0.000000115 37 1 0.000002053 -0.000000958 0.000000059 38 1 0.000001339 -0.000000914 0.000000096 39 1 0.000000601 -0.000001421 -0.000000199 40 1 -0.000002207 -0.000000688 -0.000000319 41 1 -0.000001449 -0.000000290 -0.000000014 42 1 -0.000000311 0.000002066 0.000000125 43 1 0.000000761 0.000002587 0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002672 RMS 0.000001036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000677 RMS 0.000000128 Search for a local minimum. Step number 24 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 24 DE= -4.68D-11 DEPred=-3.39D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 5.78D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00186 0.00235 0.00502 0.00977 0.01116 Eigenvalues --- 0.01250 0.01459 0.01538 0.01631 0.01789 Eigenvalues --- 0.01848 0.01854 0.01890 0.02034 0.02095 Eigenvalues --- 0.02101 0.02151 0.02158 0.02186 0.02192 Eigenvalues --- 0.02207 0.02215 0.02221 0.02227 0.02373 Eigenvalues --- 0.02399 0.02446 0.02476 0.02526 0.02612 Eigenvalues --- 0.02804 0.03193 0.04230 0.04627 0.05092 Eigenvalues --- 0.05284 0.05812 0.06233 0.06602 0.06722 Eigenvalues --- 0.07954 0.08278 0.09290 0.10020 0.12148 Eigenvalues --- 0.12961 0.15121 0.15798 0.15876 0.15952 Eigenvalues --- 0.15999 0.16001 0.16006 0.16074 0.16139 Eigenvalues --- 0.16706 0.17657 0.17864 0.20224 0.20696 Eigenvalues --- 0.21978 0.22326 0.22843 0.22905 0.23704 Eigenvalues --- 0.23932 0.24084 0.24427 0.24633 0.24849 Eigenvalues --- 0.24997 0.25041 0.25517 0.25915 0.27252 Eigenvalues --- 0.28786 0.30017 0.30392 0.31014 0.32212 Eigenvalues --- 0.32900 0.33236 0.34484 0.34741 0.34972 Eigenvalues --- 0.35065 0.35144 0.35235 0.35341 0.35405 Eigenvalues --- 0.35415 0.35444 0.35591 0.35741 0.35842 Eigenvalues --- 0.35975 0.35994 0.37236 0.39892 0.40996 Eigenvalues --- 0.42086 0.42545 0.43631 0.45822 0.46610 Eigenvalues --- 0.46793 0.47808 0.48113 0.49069 0.49932 Eigenvalues --- 0.50354 0.51158 0.51774 0.52276 0.53252 Eigenvalues --- 0.54526 0.56144 0.56708 0.57920 0.60372 Eigenvalues --- 0.64393 0.68847 1.28844 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.76919843D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86449723D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 -0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97083 0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 -0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79506 -0.00000 0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R25 2.99445 -0.00000 0.00000 -0.00000 -0.00000 2.99445 R26 2.54457 0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73731 0.00000 0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55394 0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86584 -0.00000 0.00000 0.00000 0.00000 1.86584 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 -0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94977 -0.00000 0.00000 0.00000 0.00000 1.94977 A9 2.00075 -0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12385 -0.00000 0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 -0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A16 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90510 0.00000 0.00000 0.00000 0.00000 1.90510 A18 1.96091 -0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87637 0.00000 0.00000 0.00000 0.00000 1.87637 A20 1.90636 -0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00703 -0.00000 0.00000 -0.00000 -0.00000 2.00702 A23 2.00702 -0.00000 0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 -0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A26 2.02757 0.00000 0.00000 0.00000 0.00000 2.02757 A27 2.16568 -0.00000 0.00000 -0.00000 -0.00000 2.16568 A28 1.94971 -0.00000 0.00000 0.00000 0.00000 1.94971 A29 2.07594 0.00000 0.00000 0.00001 0.00001 2.07594 A30 2.09361 0.00000 0.00000 -0.00001 -0.00001 2.09360 A31 2.09888 0.00000 0.00000 -0.00000 -0.00000 2.09888 A32 2.08227 -0.00000 0.00000 0.00000 0.00000 2.08227 A33 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A34 2.10872 0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07580 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A36 2.08248 -0.00000 0.00000 0.00000 0.00000 2.08248 A37 2.03576 -0.00000 0.00000 0.00000 0.00000 2.03576 A38 2.06335 -0.00000 0.00000 -0.00000 -0.00000 2.06335 A39 2.16897 0.00000 0.00000 -0.00000 -0.00000 2.16897 A40 2.12817 0.00000 0.00000 -0.00000 -0.00000 2.12817 A41 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 A42 2.11561 0.00000 0.00000 -0.00000 -0.00000 2.11560 A43 2.10084 0.00000 0.00000 0.00000 0.00000 2.10085 A44 2.19279 0.00000 0.00000 0.00000 0.00000 2.19279 A45 2.02782 -0.00000 0.00000 -0.00000 -0.00000 2.02782 A46 2.13210 -0.00000 0.00000 0.00000 0.00000 2.13211 A47 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92842 A48 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94509 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19564 0.00000 0.00000 0.00000 0.00000 2.19564 A51 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A52 1.93193 -0.00000 0.00000 -0.00000 -0.00000 1.93193 A53 2.10260 0.00000 0.00000 -0.00000 -0.00000 2.10260 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99686 0.00000 0.00000 0.00000 0.00000 1.99686 A56 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A57 2.20841 -0.00000 0.00000 0.00000 0.00000 2.20841 A58 2.11860 -0.00000 0.00000 0.00000 0.00000 2.11860 A59 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 0.00000 0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A62 2.10217 0.00000 0.00000 0.00000 0.00000 2.10217 A63 2.07331 -0.00000 0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A65 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A67 2.09649 0.00000 0.00000 0.00000 0.00000 2.09649 A68 2.09259 -0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A70 2.08892 -0.00000 0.00000 -0.00000 -0.00000 2.08892 A71 2.09470 0.00000 0.00000 0.00000 0.00000 2.09471 A72 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09956 A73 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A74 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A75 2.09623 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D2 3.13355 0.00000 0.00000 0.00002 0.00002 3.13356 D3 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D4 3.12251 -0.00000 0.00000 0.00000 0.00000 3.12251 D5 -0.85004 -0.00000 0.00000 0.00001 0.00001 -0.85003 D6 1.68448 0.00000 0.00000 0.00001 0.00001 1.68449 D7 2.90726 -0.00000 0.00000 0.00001 0.00001 2.90726 D8 -0.00806 0.00000 0.00000 -0.00000 -0.00000 -0.00806 D9 3.13424 0.00000 0.00000 0.00000 0.00000 3.13425 D10 0.00716 0.00000 0.00000 0.00000 0.00000 0.00716 D11 -3.13134 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D12 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00068 D13 3.11911 0.00000 0.00000 -0.00001 -0.00001 3.11910 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13676 -0.00000 0.00000 -0.00000 -0.00000 -3.13676 D16 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D17 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D18 -3.12111 -0.00000 0.00000 0.00001 0.00001 -3.12110 D19 0.01753 0.00000 0.00000 0.00001 0.00001 0.01755 D20 -0.84125 -0.00000 0.00000 -0.00003 -0.00003 -0.84128 D21 -2.99321 -0.00000 0.00000 -0.00003 -0.00003 -2.99324 D22 1.21678 -0.00000 0.00000 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-0.00001 -0.00001 -2.58421 D41 2.44759 0.00000 0.00000 -0.00001 -0.00001 2.44758 D42 -0.10266 0.00000 0.00000 -0.00001 -0.00001 -0.10267 D43 0.07932 -0.00000 0.00000 0.00001 0.00001 0.07933 D44 2.67346 -0.00000 0.00000 0.00000 0.00000 2.67346 D45 -2.39486 -0.00000 0.00000 0.00000 0.00000 -2.39486 D46 0.19928 -0.00000 0.00000 -0.00000 -0.00000 0.19928 D47 -2.89191 0.00000 0.00000 0.00000 0.00000 -2.89190 D48 0.26650 0.00000 0.00000 0.00000 0.00000 0.26650 D49 -0.27040 -0.00000 0.00000 0.00000 0.00000 -0.27040 D50 2.88801 -0.00000 0.00000 0.00000 0.00000 2.88801 D51 2.28728 -0.00000 0.00000 0.00000 0.00000 2.28728 D52 -0.83750 0.00000 0.00000 -0.00000 -0.00000 -0.83750 D53 0.05087 0.00000 0.00000 -0.00001 -0.00001 0.05086 D54 3.08345 0.00000 0.00000 -0.00000 -0.00000 3.08345 D55 -2.52205 -0.00000 0.00000 -0.00001 -0.00001 -2.52206 D56 0.51054 0.00000 0.00000 -0.00000 -0.00000 0.51053 D57 1.21009 -0.00000 0.00000 -0.00001 -0.00001 1.21008 D58 -2.04051 0.00000 0.00000 -0.00000 -0.00000 -2.04051 D59 -0.22674 -0.00000 0.00000 -0.00001 -0.00001 -0.22674 D60 -2.56738 0.00000 0.00000 -0.00000 -0.00000 -2.56738 D61 2.28237 -0.00000 0.00000 -0.00001 -0.00001 2.28236 D62 -0.05827 0.00000 0.00000 -0.00000 -0.00000 -0.05827 D63 3.13135 -0.00000 0.00000 -0.00000 -0.00000 3.13135 D64 -0.20465 -0.00000 0.00000 -0.00000 -0.00000 -0.20466 D65 -0.02725 -0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 0.00000 0.00000 2.91993 D67 -2.84012 0.00000 0.00000 -0.00000 -0.00000 -2.84012 D68 0.47926 -0.00000 0.00000 -0.00000 -0.00000 0.47926 D69 0.49219 -0.00000 0.00000 -0.00000 -0.00000 0.49219 D70 -2.47161 -0.00000 0.00000 -0.00000 -0.00000 -2.47162 D71 -0.25770 0.00000 0.00000 0.00000 0.00000 -0.25770 D72 2.69418 0.00000 0.00000 0.00000 0.00000 2.69418 D73 2.77576 0.00000 0.00000 0.00001 0.00001 2.77577 D74 -0.25339 -0.00000 0.00000 0.00000 0.00000 -0.25339 D75 -0.06642 -0.00000 0.00000 -0.00006 -0.00006 -0.06648 D76 3.05896 -0.00000 0.00000 -0.00004 -0.00004 3.05892 D77 1.26688 -0.00000 0.00000 -0.00005 -0.00005 1.26683 D78 -1.89091 0.00000 0.00000 -0.00004 -0.00004 -1.89095 D79 -2.68229 -0.00000 0.00000 -0.00005 -0.00005 -2.68235 D80 0.44310 -0.00000 0.00000 -0.00004 -0.00004 0.44306 D81 0.00812 0.00000 0.00000 0.00000 0.00000 0.00812 D82 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D83 -3.12162 0.00000 0.00000 -0.00000 -0.00000 -3.12162 D84 0.00999 -0.00000 0.00000 -0.00000 -0.00000 0.00998 D85 -2.95338 -0.00000 0.00000 -0.00002 -0.00002 -2.95341 D86 0.18861 -0.00000 0.00000 -0.00002 -0.00002 0.18859 D87 0.19861 -0.00000 0.00000 -0.00002 -0.00002 0.19858 D88 -2.94258 -0.00000 0.00000 -0.00002 -0.00002 -2.94261 D89 -3.13237 0.00000 0.00000 -0.00000 -0.00000 -3.13238 D90 0.02165 -0.00000 0.00000 -0.00000 -0.00000 0.02164 D91 0.00882 0.00000 0.00000 -0.00000 -0.00000 0.00882 D92 -3.12035 -0.00000 0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 0.00000 0.00000 0.00000 0.00000 3.12459 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000260 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-4.430593D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702846 5.253435 7.299970 2 9 0 -1.095070 8.018766 3.886637 3 9 0 3.921152 9.708302 4.018161 4 8 0 3.114601 5.637901 4.848974 5 1 0 3.291267 5.419310 3.912292 6 7 0 5.238965 7.464277 0.932069 7 7 0 4.373535 6.037433 2.444580 8 7 0 4.968089 7.082784 3.068150 9 7 0 2.058798 7.509269 8.470584 10 7 0 -0.511686 9.399500 15.388693 11 6 0 4.559911 6.315696 1.166700 12 6 0 5.473047 7.920362 2.151334 13 6 0 4.956320 7.167513 4.518558 14 6 0 3.554951 6.926149 5.049150 15 6 0 2.442639 8.032170 4.944382 16 6 0 1.083261 7.559958 4.602629 17 6 0 0.139096 8.436380 4.210749 18 6 0 0.379443 9.855979 4.369465 19 6 0 1.668201 10.259577 4.336127 20 6 0 2.682300 9.397540 4.456980 21 6 0 3.103878 7.548832 6.300880 22 6 0 2.323015 6.880682 7.361965 23 6 0 1.047543 5.474347 8.868847 24 6 0 1.335548 6.724876 9.341053 25 6 0 0.939867 7.282835 10.648887 26 6 0 0.403868 6.470880 11.656251 27 6 0 0.026672 7.010268 12.875424 28 6 0 0.187888 8.381324 13.106352 29 6 0 0.728881 9.202109 12.110865 30 6 0 1.100499 8.651703 10.894276 31 6 0 -0.198995 8.944590 14.368646 32 1 0 4.193130 5.666362 0.385228 33 1 0 5.989500 8.831779 2.412199 34 1 0 0.852074 6.506203 4.686061 35 1 0 -0.453330 10.488398 4.671841 36 1 0 3.744872 8.323848 6.708297 37 1 0 0.485812 4.683671 9.344100 38 1 0 0.287483 5.404406 11.498588 39 1 0 -0.386108 6.374515 13.650269 40 1 0 0.854341 10.263542 12.292023 41 1 0 1.519947 9.281012 10.118620 42 1 0 5.344810 8.140578 4.805506 43 1 0 5.602137 6.386938 4.928635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208285 0.000000 3 F 5.961291 5.294744 0.000000 4 O 2.854513 4.931120 4.231895 0.000000 5 H 3.745258 5.098803 4.336290 0.977940 0.000000 6 N 7.611972 7.011200 4.036860 4.815674 4.105746 7 N 5.596609 5.992566 4.019463 2.743292 1.925502 8 N 5.649480 6.189336 2.981936 2.948633 2.508277 9 N 2.566286 5.587400 5.303600 4.211032 5.163809 10 N 9.355290 11.599313 12.207965 11.763726 12.728399 11 C 6.848958 6.502101 4.477568 4.013412 3.154559 12 C 6.916312 6.794198 3.014987 4.248430 3.757180 13 C 4.688821 6.143556 2.788831 2.416778 2.489211 14 C 3.360722 4.916090 2.989551 1.376067 1.905922 15 C 3.717185 3.692477 2.419360 2.488606 2.934693 16 C 3.602719 2.338434 3.607023 2.807371 3.151862 17 C 4.703163 1.342615 3.994850 4.134301 4.373554 18 C 5.614506 2.404717 3.562152 5.050070 5.326515 19 C 5.817820 3.585937 2.341110 4.869802 5.122711 20 C 5.120110 4.061383 1.350515 3.804659 4.061261 21 C 2.868783 4.866269 3.246853 2.399958 3.205516 22 C 1.742523 5.005641 4.661599 2.913114 3.869543 23 C 1.714526 5.990599 7.050756 4.523147 5.441026 24 C 2.542846 6.110050 6.627168 4.952304 5.916146 25 C 3.989468 7.100042 7.664038 6.408921 7.374518 26 C 4.706028 8.062857 9.010694 7.374344 8.331373 27 C 6.081259 9.114476 10.044774 8.708765 9.670908 28 C 6.767043 9.315609 9.914301 9.180213 10.145700 29 C 6.299631 8.506764 8.714281 8.433878 9.385734 30 C 4.982980 7.370762 7.506893 7.048779 7.999745 31 C 8.198038 10.560901 11.166532 10.608406 11.573456 32 H 7.361092 6.764520 5.441457 4.592283 3.648914 33 H 7.420934 7.281902 2.761425 4.940018 4.601705 34 H 3.020888 2.591968 4.485394 2.428892 2.780237 35 H 6.241875 2.669730 4.491319 6.024021 6.347802 36 H 3.734620 5.610694 3.030614 3.326956 4.057061 37 H 2.446277 6.588319 8.087899 5.294076 6.157620 38 H 4.433333 8.166281 9.363966 7.229418 8.159340 39 H 6.778411 9.926465 11.065448 9.500545 10.452928 40 H 7.123323 8.915701 8.841404 9.050099 9.981236 41 H 4.919311 6.875259 6.569929 6.601844 7.521225 42 H 5.274642 6.506244 2.259308 3.352478 3.524226 43 H 4.702396 6.971457 3.832249 2.599084 2.703586 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354656 0.000000 9 N 8.181973 6.620953 6.150784 0.000000 10 N 15.678299 14.237940 13.681772 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811972 15.410906 12 C 1.322655 2.200078 1.340549 7.194373 14.602484 13 C 3.609829 2.432715 1.452928 4.912325 12.370961 14 C 4.480607 2.871180 2.438412 3.779512 11.382493 15 C 4.923474 3.735819 3.286256 3.585367 10.939893 16 C 5.545453 4.219142 4.204071 3.989400 11.057438 17 C 6.140309 5.177332 5.143630 4.763505 11.238218 18 C 6.414896 5.851431 5.517219 5.014624 11.064622 19 C 5.670244 5.359410 4.752793 4.981014 11.298268 20 C 4.764351 4.266186 3.537199 4.479211 11.388762 21 C 5.778398 4.332136 3.760722 2.408603 9.954176 22 C 7.084272 5.394105 5.047188 1.301525 8.877406 23 C 9.193491 7.256066 7.183720 2.306980 7.768296 24 C 9.300236 7.567250 7.257600 1.376982 6.865846 25 C 10.626934 8.980632 8.586860 2.459326 5.390087 26 C 11.805638 10.039970 9.744846 3.737047 4.831788 27 C 13.039090 11.342139 10.982053 4.876593 3.509242 28 C 13.212401 11.691315 11.193839 5.074558 2.595220 29 C 12.178933 10.804432 10.209463 4.229189 3.510288 30 C 10.852762 9.431040 8.869498 2.845659 4.833025 31 C 14.570668 13.097440 12.564486 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562982 16.160927 33 H 2.150384 3.228121 2.128976 7.341899 14.525051 34 H 5.852792 4.200555 4.460006 4.096942 11.170378 35 H 7.452075 6.933283 6.600138 5.442100 10.772188 36 H 6.027934 4.878749 4.035737 2.571389 9.727517 37 H 10.054178 8.034328 8.076763 3.349824 7.731180 38 H 11.849539 9.953472 9.787610 4.091065 5.633149 39 H 13.949252 12.179297 11.880670 5.839039 3.491192 40 H 12.494374 11.279045 10.588672 4.862112 3.493131 41 H 10.075929 8.806512 8.150522 2.479004 5.649358 42 H 3.933459 3.307652 2.068636 4.962783 12.160891 43 H 4.155128 2.793232 2.085095 5.134226 12.484678 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481047 2.537230 0.000000 14 C 4.056602 3.614538 1.517768 0.000000 15 C 4.658327 4.122741 2.692127 1.572100 0.000000 16 C 5.043897 5.040730 3.893799 2.590433 1.479084 17 C 5.771234 5.740949 4.991033 3.827764 2.451104 18 C 6.345678 5.883156 5.310168 4.373755 2.813110 19 C 5.827645 4.972132 4.517285 3.896148 2.435379 20 C 4.883557 3.909773 3.185589 2.686998 1.469432 21 C 5.477268 4.792675 2.598772 1.469024 1.584595 22 C 6.610917 6.176917 3.886069 2.620848 2.680474 23 C 8.506919 8.407916 6.088543 4.794258 4.887758 24 C 8.796817 8.380939 6.046683 4.835979 4.718621 25 C 10.195683 9.652179 7.329811 6.190553 5.946529 26 C 11.283947 10.869269 8.494515 7.334193 7.186335 27 C 12.574852 12.062229 9.703781 8.585243 8.353599 28 C 12.881642 12.172009 9.897550 8.852862 8.474879 29 C 11.949181 11.105956 8.924906 7.939427 7.460845 30 C 10.585376 9.802707 7.597365 6.570188 6.130775 31 C 14.277593 13.508657 11.258753 10.247889 9.829929 32 H 1.080214 3.136533 4.463220 4.873038 5.426523 33 H 3.150503 1.079563 2.876455 4.063492 4.430750 34 H 5.115687 5.456929 4.160555 2.759299 2.219280 35 H 7.404731 6.933232 6.349495 5.375714 3.807095 36 H 5.950317 4.890327 2.756750 2.177706 2.211851 37 H 9.280715 9.331911 7.031413 5.735409 5.865078 38 H 11.217487 10.981405 8.580641 7.388322 7.382917 39 H 13.427810 12.997878 10.609360 9.477104 9.302801 40 H 12.372936 11.386681 9.318711 8.419661 7.841527 41 H 9.908146 8.997556 6.901900 5.948626 5.402194 42 H 4.145741 2.666377 1.086333 2.176648 2.907514 43 H 3.904288 3.175130 1.092950 2.120435 3.562228 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448524 0.000000 19 C 2.775090 2.382841 1.350889 0.000000 20 C 2.440256 2.729898 2.349676 1.336454 0.000000 21 C 2.639522 3.734477 4.059044 3.642742 2.644885 22 C 3.100377 4.137615 4.645957 4.582730 3.860388 23 C 4.748859 5.594353 6.315814 6.620363 6.126046 24 C 4.818057 5.539022 5.952700 6.136290 5.728092 25 C 6.054304 6.589501 6.809280 7.017294 6.771098 26 C 7.169466 7.705115 8.034721 8.338884 8.098524 27 C 8.358090 8.781972 8.976294 9.282900 9.144486 28 C 8.590090 8.895907 8.862533 9.090436 9.059052 29 C 7.693884 7.959022 7.776820 7.902349 7.901645 30 C 6.385689 6.755752 6.674081 6.776198 6.670618 31 C 9.946682 10.176220 10.057278 10.289172 10.331900 32 H 5.571666 6.224372 6.926128 6.563726 5.725685 33 H 5.521476 6.133380 6.029313 4.941025 3.929222 34 H 1.082038 2.111833 3.397737 3.856985 3.429582 35 H 3.307819 2.185030 1.088529 2.160083 3.326908 36 H 3.478727 4.387714 4.375349 3.699568 2.711144 37 H 5.577770 6.368227 7.177122 7.587395 7.136460 38 H 7.268694 7.894776 8.405318 8.762416 8.441831 39 H 9.242516 9.676345 9.941830 10.298890 10.152358 40 H 8.154051 8.316074 7.947236 7.997416 8.091927 41 H 5.794728 6.125609 5.889323 5.866583 5.780900 42 H 4.305703 5.247923 5.271395 4.269417 2.964858 43 H 4.680011 5.878809 6.294716 5.551959 4.220383 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889274 2.423902 0.000000 24 C 3.612277 2.217241 1.367388 0.000000 25 C 4.864037 3.588688 2.539836 1.475911 0.000000 26 C 6.093606 4.721436 3.029359 2.508522 1.400482 27 C 7.279002 5.973962 4.410657 3.779733 2.421918 28 C 7.450536 6.309412 5.210180 4.270647 2.794868 29 C 6.490752 5.521082 4.950600 3.765181 2.421881 30 C 5.131192 4.136216 3.768390 2.486043 1.399935 31 C 8.828701 7.727473 6.621499 5.706019 4.230254 32 H 6.302786 7.324395 9.050048 9.460076 10.887580 33 H 5.009452 6.461430 8.796794 8.608561 9.784736 34 H 2.960631 3.076420 4.312614 4.685138 6.013831 35 H 4.893726 5.287767 6.708815 6.258253 6.923996 36 H 1.085133 2.128777 4.479198 3.910621 4.947728 37 H 4.931998 3.482963 1.080081 2.211013 2.943517 38 H 6.288625 4.840912 2.738270 2.738072 2.162428 39 H 8.220251 6.865735 5.072244 4.653622 3.404636 40 H 6.951536 6.156803 5.889979 4.632703 3.404676 41 H 4.481565 3.742412 4.034327 2.678142 2.147181 42 H 2.758276 4.153801 6.487375 6.216878 7.367791 43 H 3.078044 4.113091 6.091176 6.147147 7.433753 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918126 13.235198 13.610290 12.727651 11.354150 33 H 11.055570 12.179996 12.174832 11.039719 9.791853 34 H 6.984675 8.246275 8.652082 7.900051 6.573189 35 H 8.102915 8.923373 8.717334 7.641417 6.671322 36 H 6.251244 7.320107 7.320557 6.249423 4.962118 37 H 2.923503 4.253718 5.283554 5.303806 4.304203 38 H 1.084329 2.131313 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156988 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145007 1.083332 42 H 8.610082 9.730558 9.775267 8.706430 7.439660 43 H 8.502345 9.727580 10.008333 9.124596 7.809147 31 32 33 34 35 31 C 0.000000 32 H 15.019106 0.000000 33 H 13.463537 4.165984 0.000000 34 H 10.040067 5.510458 6.080452 0.000000 35 H 9.822224 7.950892 7.025698 4.190723 0.000000 36 H 8.638308 6.873454 4.873685 3.970083 5.143670 37 H 6.623478 9.745321 9.774898 5.015287 7.510450 38 H 4.583318 11.782592 11.261543 6.924107 8.544020 39 H 2.675138 14.051058 13.152214 9.050275 9.876271 40 H 2.676101 13.192928 11.226341 8.483411 7.734840 41 H 4.596811 10.721498 8.920069 6.136637 5.917686 42 H 11.083044 5.194899 2.573189 4.782272 6.256881 43 H 11.371391 4.811141 3.529837 4.757748 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551560 0.000000 38 H 6.589656 2.280485 0.000000 39 H 8.309986 4.707684 2.454499 0.000000 40 H 6.579937 6.321473 4.956013 4.302101 0.000000 41 H 4.182912 4.775443 4.295504 4.955130 2.476303 42 H 2.492790 7.493924 8.823862 10.686076 8.984388 43 H 3.219977 6.969522 8.507362 10.579515 9.580663 41 42 43 41 H 0.000000 42 H 6.645250 0.000000 43 H 7.209430 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251291 0.0642733 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1510764724 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1169506865 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000015 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 3147 2956. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2527 1769. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001830 -0.000000265 0.000000178 2 9 -0.000000064 -0.000002506 -0.000000221 3 9 -0.000001333 0.000001132 -0.000000173 4 8 0.000001689 0.000000677 -0.000000104 5 1 0.000001726 0.000000687 0.000000481 6 7 0.000000608 0.000001799 0.000000300 7 7 0.000001008 0.000001398 0.000000254 8 7 0.000000663 0.000001673 0.000000265 9 7 0.000000095 0.000000148 -0.000000153 10 7 -0.000001805 -0.000001370 -0.000000133 11 6 0.000001341 0.000001436 0.000000066 12 6 -0.000000039 0.000002345 -0.000000217 13 6 0.000000645 0.000002119 0.000000214 14 6 0.000000335 0.000000097 0.000000491 15 6 -0.000000021 0.000000470 0.000000450 16 6 0.000000148 -0.000000916 -0.000000163 17 6 -0.000000558 -0.000002059 -0.000000202 18 6 -0.000001484 -0.000000961 -0.000000255 19 6 -0.000001959 -0.000000785 -0.000000217 20 6 -0.000001319 0.000000097 -0.000000048 21 6 0.000000228 0.000001013 -0.000000674 22 6 0.000000143 0.000000176 0.000000088 23 6 0.000001399 -0.000000869 0.000000207 24 6 0.000000367 -0.000000555 -0.000000006 25 6 0.000000080 -0.000000766 -0.000000069 26 6 0.000000431 -0.000001108 0.000000041 27 6 0.000000094 -0.000001511 -0.000000073 28 6 -0.000000902 -0.000000948 -0.000000039 29 6 -0.000001368 -0.000000539 -0.000000383 30 6 -0.000000873 -0.000000296 -0.000000025 31 6 -0.000001377 -0.000001303 -0.000000378 32 1 0.000001679 0.000001077 0.000000349 33 1 -0.000000613 0.000002361 0.000000166 34 1 0.000000917 -0.000001044 0.000000040 35 1 -0.000002043 -0.000002192 -0.000000345 36 1 -0.000000538 0.000001006 0.000000184 37 1 0.000002102 -0.000001027 0.000000118 38 1 0.000001348 -0.000000971 0.000000076 39 1 0.000000551 -0.000001425 -0.000000091 40 1 -0.000002245 -0.000000632 -0.000000263 41 1 -0.000001467 -0.000000288 -0.000000082 42 1 -0.000000237 0.000002141 0.000000133 43 1 0.000000817 0.000002482 0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002506 RMS 0.000001024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000445 RMS 0.000000115 Search for a local minimum. Step number 25 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 25 DE= 6.37D-12 DEPred=-4.43D-11 R=-1.44D-01 Trust test=-1.44D-01 RLast= 1.64D-04 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00187 0.00295 0.00369 0.00946 0.01104 Eigenvalues --- 0.01235 0.01477 0.01545 0.01679 0.01789 Eigenvalues --- 0.01851 0.01882 0.01956 0.02021 0.02094 Eigenvalues --- 0.02101 0.02151 0.02158 0.02186 0.02192 Eigenvalues --- 0.02204 0.02213 0.02219 0.02225 0.02373 Eigenvalues --- 0.02443 0.02454 0.02488 0.02541 0.02607 Eigenvalues --- 0.02924 0.03203 0.04188 0.04628 0.05098 Eigenvalues --- 0.05351 0.05791 0.06284 0.06589 0.06634 Eigenvalues --- 0.07976 0.08202 0.09251 0.09932 0.12127 Eigenvalues --- 0.13058 0.15331 0.15792 0.15869 0.15952 Eigenvalues --- 0.15999 0.16000 0.16007 0.16079 0.16115 Eigenvalues --- 0.16579 0.17699 0.18043 0.20445 0.20797 Eigenvalues --- 0.21977 0.22283 0.22782 0.22913 0.23729 Eigenvalues --- 0.23944 0.24054 0.24458 0.24571 0.24850 Eigenvalues --- 0.25002 0.25056 0.25686 0.25925 0.27342 Eigenvalues --- 0.28837 0.30080 0.30417 0.31154 0.32318 Eigenvalues --- 0.33168 0.33274 0.34519 0.34709 0.34975 Eigenvalues --- 0.35059 0.35128 0.35231 0.35341 0.35405 Eigenvalues --- 0.35417 0.35440 0.35592 0.35745 0.35861 Eigenvalues --- 0.35975 0.36000 0.37444 0.40017 0.40747 Eigenvalues --- 0.42027 0.42546 0.43977 0.45828 0.46587 Eigenvalues --- 0.46731 0.47916 0.48249 0.48973 0.50026 Eigenvalues --- 0.50351 0.51214 0.51323 0.52261 0.53174 Eigenvalues --- 0.54553 0.56244 0.56731 0.57912 0.60524 Eigenvalues --- 0.64349 0.69892 1.28681 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.79545030D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.87147316D-03 Quartic linear search produced a step of -0.59715. Iteration 1 RMS(Cart)= 0.00002968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 -0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 0.00000 -0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 0.00000 2.49946 R9 2.55993 0.00000 -0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 -0.00000 0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 -0.00000 0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 -0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86817 0.00000 -0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 0.00000 -0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 0.00000 0.00000 2.79506 R24 2.77682 -0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99445 -0.00000 0.00000 -0.00000 -0.00000 2.99445 R26 2.54457 -0.00000 -0.00000 -0.00000 -0.00000 2.54457 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73731 0.00000 0.00000 0.00000 0.00000 2.73731 R29 2.55281 -0.00000 -0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 -0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 -0.00000 -0.00000 0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 0.00000 -0.00000 0.00000 -0.00000 2.78907 R37 2.64653 0.00000 -0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 -0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 -0.00000 0.00000 0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 0.00000 -0.00000 0.00000 0.00000 1.55395 A2 1.86584 -0.00000 -0.00000 -0.00000 -0.00000 1.86584 A3 1.79405 0.00000 -0.00000 0.00000 0.00000 1.79405 A4 1.79344 -0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 -0.00000 -0.00000 0.00000 -0.00000 1.90991 A6 2.09551 -0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 0.00000 -0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 -0.00000 -0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 -0.00000 0.00000 0.00000 2.15859 A11 2.12384 -0.00000 0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 -0.00000 0.00000 0.00000 2.21247 A14 2.14412 -0.00000 -0.00000 -0.00000 -0.00000 2.14412 A15 1.92536 -0.00000 0.00000 -0.00000 0.00000 1.92537 A16 1.88917 -0.00000 -0.00000 -0.00000 -0.00000 1.88917 A17 1.90510 0.00000 -0.00000 0.00000 0.00000 1.90510 A18 1.96091 0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87637 -0.00000 -0.00000 -0.00000 -0.00000 1.87637 A20 1.90636 -0.00000 -0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 -0.00000 0.00000 0.00000 1.97522 A22 2.00702 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 -0.00838 D4 3.12251 0.00000 -0.00000 0.00000 -0.00000 3.12251 D5 -0.85003 0.00000 -0.00001 -0.00001 -0.00001 -0.85004 D6 1.68449 0.00000 -0.00001 -0.00001 -0.00001 1.68448 D7 2.90726 -0.00000 -0.00000 -0.00001 -0.00001 2.90725 D8 -0.00806 -0.00000 0.00000 0.00000 0.00000 -0.00806 D9 3.13425 -0.00000 -0.00000 -0.00000 -0.00000 3.13425 D10 0.00716 0.00000 -0.00000 0.00000 -0.00000 0.00716 D11 -3.13134 -0.00000 0.00000 -0.00000 0.00000 -3.13134 D12 -0.00068 0.00000 -0.00000 0.00000 -0.00000 -0.00068 D13 3.11910 0.00000 0.00000 0.00000 0.00001 3.11911 D14 0.00553 0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13676 0.00000 0.00000 -0.00000 0.00000 -3.13676 D16 -0.00433 -0.00000 0.00000 -0.00000 0.00000 -0.00433 D17 3.13432 0.00000 -0.00000 0.00000 0.00000 3.13432 D18 -3.12110 -0.00000 -0.00000 -0.00000 -0.00001 -3.12111 D19 0.01755 0.00000 -0.00001 -0.00000 -0.00001 0.01754 D20 -0.84128 0.00000 0.00002 0.00001 0.00003 -0.84125 D21 -2.99324 0.00000 0.00002 0.00001 0.00003 -2.99321 D22 1.21675 0.00000 0.00002 0.00001 0.00003 1.21678 D23 2.27326 0.00000 0.00003 0.00001 0.00004 2.27330 D24 0.12131 0.00000 0.00003 0.00001 0.00004 0.12134 D25 -1.95189 0.00000 0.00003 0.00001 0.00004 -1.95185 D26 -0.00409 0.00000 0.00000 -0.00000 -0.00000 -0.00409 D27 -3.13129 0.00000 0.00001 -0.00000 0.00001 -3.13128 D28 -0.00265 -0.00000 0.00000 -0.00000 0.00000 -0.00265 D29 -3.13507 -0.00000 -0.00000 -0.00000 -0.00000 -3.13507 D30 1.17319 -0.00000 0.00000 0.00000 0.00000 1.17319 D31 -1.31926 0.00000 -0.00000 0.00000 -0.00000 -1.31926 D32 -2.62474 -0.00000 -0.00000 0.00000 0.00000 -2.62473 D33 -3.00037 0.00000 0.00000 0.00000 0.00000 -3.00037 D34 0.79037 0.00000 -0.00000 0.00000 -0.00000 0.79037 D35 -0.51511 0.00000 -0.00000 0.00000 0.00000 -0.51511 D36 -0.90244 0.00000 0.00000 0.00000 0.00000 -0.90243 D37 2.88830 0.00000 -0.00000 -0.00000 -0.00000 2.88830 D38 1.58282 0.00000 -0.00000 0.00000 0.00000 1.58282 D39 -0.03396 -0.00000 0.00000 0.00000 0.00000 -0.03395 D40 -2.58421 0.00000 0.00001 0.00000 0.00001 -2.58420 D41 2.44758 -0.00000 0.00001 0.00000 0.00001 2.44759 D42 -0.10267 0.00000 0.00001 0.00000 0.00001 -0.10266 D43 0.07933 0.00000 -0.00000 0.00000 -0.00000 0.07933 D44 2.67346 -0.00000 -0.00000 -0.00000 -0.00000 2.67346 D45 -2.39486 0.00000 -0.00000 -0.00000 -0.00000 -2.39486 D46 0.19928 0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89190 -0.00000 -0.00000 -0.00000 -0.00000 -2.89191 D48 0.26650 -0.00000 -0.00000 0.00000 -0.00000 0.26650 D49 -0.27040 -0.00000 -0.00000 -0.00000 -0.00001 -0.27040 D50 2.88801 -0.00000 -0.00000 -0.00000 -0.00000 2.88800 D51 2.28728 0.00000 -0.00000 -0.00000 -0.00000 2.28728 D52 -0.83750 0.00000 0.00000 -0.00000 -0.00000 -0.83750 D53 0.05086 -0.00000 0.00000 0.00000 0.00001 0.05087 D54 3.08345 -0.00000 0.00000 0.00000 0.00000 3.08345 D55 -2.52206 0.00000 0.00001 0.00001 0.00001 -2.52204 D56 0.51053 0.00000 0.00000 0.00000 0.00001 0.51054 D57 1.21008 0.00000 0.00001 0.00001 0.00001 1.21010 D58 -2.04051 -0.00000 0.00000 0.00000 0.00001 -2.04051 D59 -0.22674 0.00000 0.00000 0.00000 0.00000 -0.22674 D60 -2.56738 -0.00000 0.00000 -0.00000 0.00000 -2.56738 D61 2.28236 0.00000 0.00000 0.00000 0.00000 2.28237 D62 -0.05827 0.00000 0.00000 -0.00000 0.00000 -0.05827 D63 3.13135 -0.00000 0.00000 -0.00000 0.00000 3.13135 D64 -0.20466 -0.00000 0.00000 0.00000 0.00000 -0.20465 D65 -0.02725 -0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 -0.00000 -0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 0.00000 0.00000 0.00000 0.00000 -2.84012 D68 0.47926 0.00000 0.00000 0.00000 0.00000 0.47926 D69 0.49219 -0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47162 -0.00000 0.00000 0.00000 0.00000 -2.47161 D71 -0.25770 0.00000 -0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 -0.00000 -0.00000 -0.00000 2.69418 D73 2.77577 -0.00000 -0.00000 -0.00000 -0.00001 2.77576 D74 -0.25339 -0.00000 -0.00000 -0.00000 -0.00000 -0.25339 D75 -0.06648 0.00000 0.00003 -0.00000 0.00003 -0.06645 D76 3.05892 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0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 -0.00000 0.00000 -0.00000 -0.00685 D96 3.13578 0.00000 0.00000 -0.00000 -0.00000 3.13578 D97 -0.00478 0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D99 3.12459 0.00000 -0.00000 0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 -0.00000 0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 -0.00000 0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 -0.00000 0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 -0.00000 0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 -0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 -0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 -0.00000 0.00000 0.00000 -3.14004 D107 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 -0.00000 0.00000 0.00000 -0.00183 D109 0.00088 0.00000 0.00000 -0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 -0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.705761D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702890 5.253418 7.299986 2 9 0 -1.095075 8.018790 3.886687 3 9 0 3.921157 9.708288 4.018136 4 8 0 3.114596 5.637898 4.848969 5 1 0 3.291246 5.419314 3.912282 6 7 0 5.238976 7.464271 0.932059 7 7 0 4.373492 6.037452 2.444563 8 7 0 4.968081 7.082780 3.068138 9 7 0 2.058801 7.509268 8.470580 10 7 0 -0.511735 9.399511 15.388669 11 6 0 4.559881 6.315713 1.166684 12 6 0 5.473071 7.920344 2.151327 13 6 0 4.956320 7.167502 4.518547 14 6 0 3.554952 6.926143 5.049146 15 6 0 2.442647 8.032171 4.944390 16 6 0 1.083262 7.559967 4.602652 17 6 0 0.139097 8.436395 4.210785 18 6 0 0.379455 9.855993 4.369501 19 6 0 1.668216 10.259580 4.336144 20 6 0 2.682311 9.397538 4.456982 21 6 0 3.103893 7.548825 6.300882 22 6 0 2.323030 6.880676 7.361968 23 6 0 1.047579 5.474332 8.868860 24 6 0 1.335561 6.724871 9.341055 25 6 0 0.939868 7.282834 10.648884 26 6 0 0.403888 6.470876 11.656255 27 6 0 0.026680 7.010267 12.875423 28 6 0 0.187864 8.381329 13.106338 29 6 0 0.728838 9.202117 12.110843 30 6 0 1.100469 8.651708 10.894259 31 6 0 -0.199033 8.944599 14.368626 32 1 0 4.193078 5.666395 0.385209 33 1 0 5.989556 8.831742 2.412196 34 1 0 0.852070 6.506214 4.686086 35 1 0 -0.453309 10.488417 4.671891 36 1 0 3.744896 8.323835 6.708298 37 1 0 0.485860 4.683652 9.344118 38 1 0 0.287529 5.404398 11.498603 39 1 0 -0.386085 6.374512 13.650275 40 1 0 0.854273 10.263555 12.291990 41 1 0 1.519903 9.281019 10.118597 42 1 0 5.344817 8.140564 4.805497 43 1 0 5.602135 6.386922 4.928617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208311 0.000000 3 F 5.961302 5.294739 0.000000 4 O 2.854509 4.931122 4.231891 0.000000 5 H 3.745254 5.098798 4.336276 0.977940 0.000000 6 N 7.611982 7.011242 4.036847 4.815684 4.105756 7 N 5.596602 5.992549 4.019425 2.743288 1.925500 8 N 5.649475 6.189346 2.981919 2.948635 2.508281 9 N 2.566286 5.587363 5.303614 4.211033 5.163808 10 N 9.355289 11.599235 12.207985 11.763727 12.728396 11 C 6.848961 6.502109 4.477534 4.013416 3.154565 12 C 6.916318 6.794241 3.014989 4.248440 3.757190 13 C 4.688808 6.143559 2.788829 2.416778 2.489215 14 C 3.360718 4.916090 2.989552 1.376067 1.905920 15 C 3.717195 3.692478 2.419361 2.488606 2.934687 16 C 3.602737 2.338435 3.607020 2.807372 3.151856 17 C 4.703185 1.342615 3.994847 4.134302 4.373547 18 C 5.614528 2.404717 3.562152 5.050070 5.326509 19 C 5.817836 3.585935 2.341110 4.869800 5.122700 20 C 5.120124 4.061383 1.350514 3.804657 4.061252 21 C 2.868782 4.866265 3.246865 2.399960 3.205515 22 C 1.742523 5.005629 4.661611 2.913114 3.869541 23 C 1.714526 5.990599 7.050770 4.523144 5.441022 24 C 2.542846 6.110020 6.627183 4.952303 5.916143 25 C 3.989467 7.099995 7.664054 6.408921 7.374516 26 C 4.706027 8.062823 9.010710 7.374343 8.331370 27 C 6.081258 9.114430 10.044790 8.708765 9.670906 28 C 6.767042 9.315542 9.914319 9.180213 10.145697 29 C 6.299631 8.506684 8.714300 8.433879 9.385730 30 C 4.982980 7.370689 7.506911 7.048779 7.999742 31 C 8.198037 10.560827 11.166550 10.608406 11.573453 32 H 7.361095 6.764516 5.441415 4.592286 3.648917 33 H 7.420943 7.281965 2.761458 4.940030 4.601717 34 H 3.020905 2.591968 4.485391 2.428894 2.780234 35 H 6.241898 2.669731 4.491319 6.024021 6.347795 36 H 3.734615 5.610692 3.030635 3.326956 4.057061 37 H 2.446277 6.588327 8.087913 5.294072 6.157615 38 H 4.433332 8.166266 9.363980 7.229416 8.159338 39 H 6.778410 9.926427 11.065464 9.500544 10.452926 40 H 7.123323 8.915607 8.841423 9.050101 9.981233 41 H 4.919311 6.875175 6.569948 6.601845 7.521221 42 H 5.274630 6.506247 2.259316 3.352478 3.524228 43 H 4.702375 6.971458 3.832250 2.599083 2.703592 6 7 8 9 10 6 N 0.000000 7 N 2.252230 0.000000 8 N 2.186722 1.354656 0.000000 9 N 8.181983 6.620946 6.150787 0.000000 10 N 15.678309 14.237933 13.681779 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811970 15.410903 12 C 1.322655 2.200078 1.340549 7.194386 14.602502 13 C 3.609829 2.432717 1.452929 4.912330 12.370975 14 C 4.480616 2.871172 2.438413 3.779513 11.382496 15 C 4.923491 3.735800 3.286256 3.585357 10.939878 16 C 5.545482 4.219125 4.204077 3.989375 11.057400 17 C 6.140344 5.177312 5.143637 4.763474 11.238161 18 C 6.414927 5.851408 5.517223 5.014596 11.064568 19 C 5.670262 5.359381 4.752790 4.980997 11.298239 20 C 4.764361 4.266157 3.537193 4.479207 11.388753 21 C 5.778407 4.332127 3.760721 2.408604 9.954178 22 C 7.084281 5.394097 5.047188 1.301525 8.877407 23 C 9.193501 7.256058 7.183718 2.306980 7.768294 24 C 9.300245 7.567243 7.257601 1.376982 6.865845 25 C 10.626943 8.980625 8.586863 2.459327 5.390086 26 C 11.805647 10.039964 9.744847 3.737047 4.831788 27 C 13.039099 11.342133 10.982055 4.876593 3.509241 28 C 13.212410 11.691308 11.193845 5.074558 2.595220 29 C 12.178944 10.804424 10.209470 4.229190 3.510288 30 C 10.852772 9.431032 8.869505 2.845661 4.833025 31 C 14.570678 13.097434 12.564492 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562976 16.160916 33 H 2.150384 3.228121 2.128976 7.341920 14.525081 34 H 5.852823 4.200544 4.460015 4.096916 11.170336 35 H 7.452108 6.933259 6.600141 5.442065 10.772115 36 H 6.027940 4.878741 4.035735 2.571396 9.727529 37 H 10.054188 8.034321 8.076759 3.349824 7.731178 38 H 11.849547 9.953466 9.787608 4.091064 5.633148 39 H 13.949261 12.179292 11.880671 5.839038 3.491191 40 H 12.494384 11.279036 10.588682 4.862114 3.493131 41 H 10.075940 8.806503 8.150531 2.479006 5.649358 42 H 3.933459 3.307652 2.068635 4.962789 12.160907 43 H 4.155122 2.793245 2.085096 5.134236 12.484701 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056602 3.614550 1.517768 0.000000 15 C 4.658323 4.122763 2.692126 1.572099 0.000000 16 C 5.043900 5.040763 3.893800 2.590433 1.479085 17 C 5.771237 5.740989 4.991036 3.827764 2.451105 18 C 6.345674 5.883193 5.310169 4.373754 2.813110 19 C 5.827632 4.972160 4.517283 3.896145 2.435377 20 C 4.883541 3.909794 3.185587 2.686997 1.469433 21 C 5.477267 4.792686 2.598771 1.469024 1.584594 22 C 6.610917 6.176928 3.886068 2.620848 2.680472 23 C 8.506921 8.407925 6.088538 4.794255 4.887761 24 C 8.796817 8.380950 6.046684 4.835979 4.718615 25 C 10.195682 9.652193 7.329817 6.190554 5.946520 26 C 11.283947 10.869280 8.494516 7.334192 7.186328 27 C 12.574852 12.062241 9.703785 8.585243 8.353590 28 C 12.881640 12.172025 9.897560 8.852864 8.474866 29 C 11.949178 11.105974 8.924921 7.939430 7.460829 30 C 10.585373 9.802724 7.597378 6.570191 6.130759 31 C 14.277591 13.508674 11.258765 10.247892 9.829915 32 H 1.080214 3.136533 4.463221 4.873036 5.426513 33 H 3.150503 1.079563 2.876453 4.063509 4.430788 34 H 5.115696 5.456961 4.160558 2.759298 2.219280 35 H 7.404729 6.933270 6.349494 5.375712 3.807094 36 H 5.950314 4.890335 2.756748 2.177707 2.211852 37 H 9.280717 9.331918 7.031405 5.735406 5.865083 38 H 11.217489 10.981412 8.580637 7.388320 7.382915 39 H 13.427810 12.997889 10.609362 9.477103 9.302794 40 H 12.372931 11.386702 9.318731 8.419666 7.841507 41 H 9.908141 8.997576 6.901918 5.948630 5.402175 42 H 4.145741 2.666377 1.086333 2.176648 2.907513 43 H 3.904293 3.175119 1.092950 2.120434 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448524 0.000000 19 C 2.775087 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639519 3.734474 4.059042 3.642740 2.644889 22 C 3.100369 4.137605 4.645951 4.582727 3.860391 23 C 4.748860 5.594355 6.315819 6.620370 6.126055 24 C 4.818039 5.538999 5.952681 6.136282 5.728093 25 C 6.054278 6.589465 6.809248 7.017278 6.771095 26 C 7.169448 7.705089 8.034700 8.338875 8.098525 27 C 8.358067 8.781938 8.976265 9.282885 9.144484 28 C 8.590055 8.895857 8.862486 9.090411 9.059045 29 C 7.693842 7.958960 7.776761 7.902316 7.901635 30 C 6.385649 6.755695 6.674027 6.776168 6.670608 31 C 9.946645 10.176165 10.057226 10.289144 10.331892 32 H 5.571660 6.224363 6.926113 6.563701 5.725660 33 H 5.521524 6.133440 6.029375 4.941080 3.929267 34 H 1.082038 2.111833 3.397737 3.856982 3.429582 35 H 3.307819 2.185031 1.088529 2.160083 3.326908 36 H 3.478726 4.387713 4.375349 3.699571 2.711152 37 H 5.577775 6.368236 7.177134 7.587407 7.136471 38 H 7.268687 7.894766 8.405311 8.762415 8.441835 39 H 9.242497 9.676318 9.941807 10.298880 10.152358 40 H 8.154002 8.316001 7.947163 7.997375 8.091913 41 H 5.794681 6.125541 5.889255 5.866544 5.780887 42 H 4.305705 5.247925 5.271396 4.269417 2.964858 43 H 4.680011 5.878809 6.294716 5.551957 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889274 2.423902 0.000000 24 C 3.612277 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539836 1.475911 0.000000 26 C 6.093606 4.721435 3.029358 2.508522 1.400482 27 C 7.279003 5.973961 4.410656 3.779733 2.421917 28 C 7.450538 6.309412 5.210179 4.270646 2.794867 29 C 6.490756 5.521083 4.950599 3.765181 2.421881 30 C 5.131196 4.136217 3.768389 2.486044 1.399935 31 C 8.828704 7.727474 6.621497 5.706019 4.230253 32 H 6.302781 7.324392 9.050048 9.460071 10.887574 33 H 5.009471 6.461447 8.796808 8.608580 9.784757 34 H 2.960627 3.076409 4.312609 4.685116 6.013801 35 H 4.893720 5.287757 6.708819 6.258229 6.923955 36 H 1.085133 2.128778 4.479198 3.910625 4.947735 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288623 4.840911 2.738269 2.738072 2.162428 39 H 8.220251 6.865735 5.072243 4.653621 3.404636 40 H 6.951541 6.156804 5.889978 4.632703 3.404676 41 H 4.481570 3.742414 4.034327 2.678142 2.147181 42 H 2.758273 4.153800 6.487369 6.216880 7.367798 43 H 3.078042 4.113090 6.091166 6.147151 7.433763 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918122 13.235192 13.610280 12.727639 11.354138 33 H 11.055587 12.180015 12.174858 11.039750 9.791883 34 H 6.984653 8.246247 8.652044 7.900006 6.573147 35 H 8.102887 8.923332 8.717271 7.641338 6.671251 36 H 6.251246 7.320112 7.320567 6.249439 4.962134 37 H 2.923503 4.253716 5.283552 5.303804 4.304202 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145007 1.083332 42 H 8.610083 9.730563 9.775280 8.706448 7.439676 43 H 8.502349 9.727589 10.008352 9.124621 7.809170 31 32 33 34 35 31 C 0.000000 32 H 15.019095 0.000000 33 H 13.463565 4.165985 0.000000 34 H 10.040027 5.510460 6.080495 0.000000 35 H 9.822154 7.950878 7.025760 4.190723 0.000000 36 H 8.638319 6.873449 4.873700 3.970080 5.143666 37 H 6.623476 9.745322 9.774910 5.015287 7.510462 38 H 4.583318 11.782592 11.261553 6.924095 8.544009 39 H 2.675138 14.051054 13.152231 9.050252 9.876239 40 H 2.676101 13.192912 11.226377 8.483360 7.734743 41 H 4.596811 10.721484 8.920104 6.136589 5.917600 42 H 11.083059 5.194897 2.573189 4.782273 6.256879 43 H 11.371413 4.811149 3.529818 4.757748 7.318236 36 37 38 39 40 36 H 0.000000 37 H 5.551559 0.000000 38 H 6.589653 2.280486 0.000000 39 H 8.309989 4.707683 2.454499 0.000000 40 H 6.579957 6.321471 4.956013 4.302101 0.000000 41 H 4.182934 4.775442 4.295504 4.955130 2.476303 42 H 2.492786 7.493916 8.823856 10.686078 8.984412 43 H 3.219973 6.969508 8.507356 10.579520 9.580696 41 42 43 41 H 0.000000 42 H 6.645272 0.000000 43 H 7.209460 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251302 0.0642734 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1515609315 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1174351333 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000005 -0.000008 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000019 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2812 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2253 2162. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001620 -0.000000323 0.000000107 2 9 -0.000000061 -0.000002541 -0.000000187 3 9 -0.000001299 0.000001148 -0.000000057 4 8 0.000001660 0.000000647 0.000000026 5 1 0.000001712 0.000000687 0.000000362 6 7 0.000000574 0.000001979 0.000000172 7 7 0.000001271 0.000001217 0.000000298 8 7 0.000000693 0.000001707 0.000000149 9 7 0.000000041 0.000000118 -0.000000001 10 7 -0.000001791 -0.000001368 -0.000000174 11 6 0.000001279 0.000001525 0.000000346 12 6 -0.000000166 0.000002171 -0.000000205 13 6 0.000000486 0.000002035 0.000000118 14 6 0.000000550 0.000000291 0.000000369 15 6 -0.000000114 0.000000398 0.000000203 16 6 0.000000146 -0.000000911 -0.000000065 17 6 -0.000000631 -0.000001916 -0.000000225 18 6 -0.000001494 -0.000001163 -0.000000260 19 6 -0.000001742 -0.000000640 -0.000000195 20 6 -0.000001454 0.000000059 -0.000000073 21 6 0.000000076 0.000000940 -0.000000493 22 6 0.000000406 0.000000066 0.000000155 23 6 0.000001509 -0.000000762 0.000000093 24 6 0.000000447 -0.000000502 0.000000039 25 6 0.000000058 -0.000000679 -0.000000082 26 6 0.000000528 -0.000001051 -0.000000047 27 6 0.000000105 -0.000001386 -0.000000017 28 6 -0.000000894 -0.000001003 -0.000000136 29 6 -0.000001416 -0.000000553 -0.000000318 30 6 -0.000000931 -0.000000485 -0.000000090 31 6 -0.000001410 -0.000001282 -0.000000232 32 1 0.000001737 0.000001065 0.000000321 33 1 -0.000000653 0.000002442 0.000000176 34 1 0.000000919 -0.000001096 0.000000031 35 1 -0.000002053 -0.000002149 -0.000000366 36 1 -0.000000592 0.000001100 0.000000137 37 1 0.000002069 -0.000001037 0.000000091 38 1 0.000001357 -0.000001000 0.000000081 39 1 0.000000566 -0.000001420 -0.000000064 40 1 -0.000002266 -0.000000627 -0.000000252 41 1 -0.000001465 -0.000000273 -0.000000125 42 1 -0.000000267 0.000002160 0.000000140 43 1 0.000000892 0.000002411 0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002541 RMS 0.000001018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000067 Search for a local minimum. Step number 26 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 26 DE= -3.50D-11 DEPred=-2.71D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.13D-04 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00189 0.00279 0.00424 0.00955 0.01103 Eigenvalues --- 0.01243 0.01483 0.01560 0.01627 0.01790 Eigenvalues --- 0.01853 0.01877 0.01918 0.02014 0.02096 Eigenvalues --- 0.02101 0.02151 0.02159 0.02180 0.02188 Eigenvalues --- 0.02194 0.02213 0.02221 0.02228 0.02372 Eigenvalues --- 0.02436 0.02453 0.02479 0.02537 0.02597 Eigenvalues --- 0.02844 0.03212 0.04206 0.04631 0.05097 Eigenvalues --- 0.05383 0.05802 0.06298 0.06592 0.06696 Eigenvalues --- 0.08001 0.08103 0.09249 0.10060 0.12083 Eigenvalues --- 0.12978 0.15329 0.15812 0.15863 0.15953 Eigenvalues --- 0.15999 0.16001 0.16006 0.16058 0.16087 Eigenvalues --- 0.16589 0.17670 0.18085 0.20517 0.20724 Eigenvalues --- 0.21985 0.22345 0.22764 0.22913 0.23749 Eigenvalues --- 0.23923 0.24060 0.24437 0.24559 0.24862 Eigenvalues --- 0.24997 0.25055 0.25566 0.25930 0.27356 Eigenvalues --- 0.28897 0.29933 0.30321 0.31069 0.32304 Eigenvalues --- 0.33211 0.33514 0.34499 0.34702 0.34981 Eigenvalues --- 0.35084 0.35121 0.35240 0.35338 0.35403 Eigenvalues --- 0.35421 0.35436 0.35576 0.35743 0.35869 Eigenvalues --- 0.35980 0.36003 0.37678 0.39917 0.40565 Eigenvalues --- 0.41994 0.42539 0.43961 0.45839 0.46537 Eigenvalues --- 0.46675 0.47854 0.48220 0.48891 0.50034 Eigenvalues --- 0.50294 0.50907 0.51210 0.52304 0.53156 Eigenvalues --- 0.54586 0.56217 0.56744 0.57912 0.60552 Eigenvalues --- 0.64359 0.70388 1.28580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-5.47668422D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89059260D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 -0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 -0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79506 0.00000 0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99445 -0.00000 0.00000 -0.00000 -0.00000 2.99445 R26 2.54457 0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73731 0.00000 0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 -0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 -0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 -0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86584 -0.00000 0.00000 0.00000 0.00000 1.86584 A3 1.79405 -0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 -0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94977 -0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 -0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 -0.00000 0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A16 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90510 0.00000 0.00000 -0.00000 -0.00000 1.90510 A18 1.96091 0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87637 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 -0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 0.00000 0.00000 -0.00000 -0.00000 2.00702 A23 2.00702 0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 -0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A26 2.02757 -0.00000 0.00000 -0.00000 -0.00000 2.02757 A27 2.16568 0.00000 0.00000 -0.00000 -0.00000 2.16568 A28 1.94971 -0.00000 0.00000 0.00000 0.00000 1.94971 A29 2.07594 0.00000 0.00000 0.00000 0.00000 2.07594 A30 2.09360 0.00000 0.00000 0.00000 0.00000 2.09361 A31 2.09888 0.00000 0.00000 0.00000 0.00000 2.09889 A32 2.08227 -0.00000 0.00000 0.00000 0.00000 2.08227 A33 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A34 2.10872 0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07580 A36 2.08248 -0.00000 0.00000 0.00000 0.00000 2.08248 A37 2.03576 -0.00000 0.00000 0.00000 0.00000 2.03576 A38 2.06335 -0.00000 0.00000 -0.00000 -0.00000 2.06335 A39 2.16897 0.00000 0.00000 -0.00000 -0.00000 2.16897 A40 2.12817 0.00000 0.00000 -0.00000 -0.00000 2.12817 A41 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 A42 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A43 2.10084 0.00000 0.00000 0.00000 0.00000 2.10085 A44 2.19279 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2.10217 A63 2.07330 -0.00000 0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A65 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A66 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A67 2.09649 0.00000 0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A69 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 -0.00000 0.00000 -0.00000 -0.00000 2.08892 A71 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A72 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A73 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A74 2.07937 -0.00000 0.00000 0.00000 0.00000 2.07937 A75 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 A77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D2 3.13356 -0.00000 0.00000 -0.00001 -0.00001 3.13355 D3 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00838 D4 3.12251 0.00000 0.00000 0.00000 0.00000 3.12251 D5 -0.85004 0.00000 0.00000 0.00000 0.00000 -0.85004 D6 1.68448 -0.00000 0.00000 0.00000 0.00000 1.68448 D7 2.90725 -0.00000 0.00000 -0.00000 -0.00000 2.90725 D8 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D9 3.13425 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D10 0.00716 0.00000 0.00000 0.00000 0.00000 0.00716 D11 -3.13134 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D12 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D13 3.11911 -0.00000 0.00000 -0.00000 -0.00000 3.11910 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13676 0.00000 0.00000 0.00000 0.00000 -3.13676 D16 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D17 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D18 -3.12111 -0.00000 0.00000 0.00000 0.00000 -3.12111 D19 0.01754 0.00000 0.00000 0.00000 0.00000 0.01754 D20 -0.84125 0.00000 0.00000 -0.00000 -0.00000 -0.84126 D21 -2.99321 0.00000 0.00000 -0.00000 -0.00000 -2.99322 D22 1.21678 -0.00000 0.00000 -0.00001 -0.00001 1.21677 D23 2.27330 0.00000 0.00000 -0.00001 -0.00001 2.27329 D24 0.12134 -0.00000 0.00000 -0.00001 -0.00001 0.12134 D25 -1.95185 -0.00000 0.00000 -0.00001 -0.00001 -1.95186 D26 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00409 D27 -3.13128 0.00000 0.00000 0.00001 0.00001 -3.13128 D28 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D29 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D30 1.17319 -0.00000 0.00000 0.00000 0.00000 1.17320 D31 -1.31926 -0.00000 0.00000 0.00001 0.00001 -1.31925 D32 -2.62473 0.00000 0.00000 0.00001 0.00001 -2.62473 D33 -3.00037 0.00000 0.00000 0.00000 0.00000 -3.00036 D34 0.79037 -0.00000 0.00000 0.00001 0.00001 0.79037 D35 -0.51511 0.00000 0.00000 0.00001 0.00001 -0.51510 D36 -0.90243 0.00000 0.00000 0.00000 0.00000 -0.90243 D37 2.88830 -0.00000 0.00000 0.00001 0.00001 2.88831 D38 1.58282 0.00000 0.00000 0.00001 0.00001 1.58283 D39 -0.03395 -0.00000 0.00000 -0.00000 -0.00000 -0.03396 D40 -2.58420 -0.00000 0.00000 0.00000 0.00000 -2.58420 D41 2.44759 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-0.00000 -0.00000 -0.22674 D60 -2.56738 0.00000 0.00000 -0.00001 -0.00001 -2.56738 D61 2.28237 0.00000 0.00000 0.00001 0.00001 2.28237 D62 -0.05827 0.00000 0.00000 0.00000 0.00000 -0.05827 D63 3.13135 -0.00000 0.00000 -0.00000 -0.00000 3.13134 D64 -0.20465 -0.00000 0.00000 -0.00000 -0.00000 -0.20466 D65 -0.02725 -0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 -0.00000 0.00000 -0.00000 -0.00000 -2.84013 D68 0.47926 -0.00000 0.00000 -0.00000 -0.00000 0.47926 D69 0.49219 -0.00000 0.00000 -0.00000 -0.00000 0.49219 D70 -2.47161 -0.00000 0.00000 -0.00000 -0.00000 -2.47162 D71 -0.25770 0.00000 0.00000 0.00000 0.00000 -0.25770 D72 2.69418 0.00000 0.00000 0.00000 0.00000 2.69418 D73 2.77576 -0.00000 0.00000 0.00001 0.00001 2.77577 D74 -0.25339 -0.00000 0.00000 0.00000 0.00000 -0.25339 D75 -0.06645 -0.00000 0.00000 -0.00000 -0.00000 -0.06645 D76 3.05895 -0.00000 0.00000 -0.00001 -0.00001 3.05894 D77 1.26686 0.00000 0.00000 0.00000 0.00000 1.26687 D78 -1.89093 -0.00000 0.00000 -0.00000 -0.00000 -1.89093 D79 -2.68231 0.00000 0.00000 0.00000 0.00000 -2.68231 D80 0.44308 -0.00000 0.00000 -0.00000 -0.00000 0.44308 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13973 0.00000 0.00000 0.00000 0.00000 3.13974 D83 -3.12162 -0.00000 0.00000 -0.00000 -0.00000 -3.12163 D84 0.00999 0.00000 0.00000 0.00000 0.00000 0.00999 D85 -2.95340 0.00000 0.00000 0.00000 0.00000 -2.95340 D86 0.18860 0.00000 0.00000 0.00000 0.00000 0.18860 D87 0.19859 0.00000 0.00000 0.00000 0.00000 0.19859 D88 -2.94260 0.00000 0.00000 0.00000 0.00000 -2.94260 D89 -3.13238 -0.00000 0.00000 -0.00000 -0.00000 -3.13238 D90 0.02164 -0.00000 0.00000 -0.00000 -0.00000 0.02164 D91 0.00882 -0.00000 0.00000 -0.00000 -0.00000 0.00882 D92 -3.12035 0.00000 0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13578 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12459 0.00000 0.00000 0.00000 0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.027988D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702880 5.253423 7.299987 2 9 0 -1.095064 8.018787 3.886633 3 9 0 3.921169 9.708290 4.018158 4 8 0 3.114587 5.637902 4.848974 5 1 0 3.291241 5.419316 3.912289 6 7 0 5.238973 7.464274 0.932069 7 7 0 4.373491 6.037452 2.444571 8 7 0 4.968080 7.082779 3.068148 9 7 0 2.058789 7.509274 8.470582 10 7 0 -0.511712 9.399498 15.388688 11 6 0 4.559879 6.315715 1.166692 12 6 0 5.473069 7.920345 2.151337 13 6 0 4.956316 7.167499 4.518557 14 6 0 3.554947 6.926145 5.049152 15 6 0 2.442642 8.032176 4.944389 16 6 0 1.083261 7.559971 4.602639 17 6 0 0.139104 8.436395 4.210746 18 6 0 0.379460 9.855995 4.369447 19 6 0 1.668221 10.259583 4.336110 20 6 0 2.682314 9.397541 4.456977 21 6 0 3.103881 7.548831 6.300883 22 6 0 2.323016 6.880683 7.361968 23 6 0 1.047575 5.474335 8.868863 24 6 0 1.335555 6.724874 9.341058 25 6 0 0.939867 7.282834 10.648890 26 6 0 0.403897 6.470872 11.656264 27 6 0 0.026696 7.010260 12.875436 28 6 0 0.187875 8.381323 13.106351 29 6 0 0.728837 9.202114 12.110853 30 6 0 1.100463 8.651708 10.894265 31 6 0 -0.199016 8.944589 14.368643 32 1 0 4.193076 5.666398 0.385217 33 1 0 5.989553 8.831742 2.412208 34 1 0 0.852065 6.506219 4.686082 35 1 0 -0.453311 10.488423 4.671813 36 1 0 3.744884 8.323841 6.708300 37 1 0 0.485860 4.683651 9.344124 38 1 0 0.287542 5.404393 11.498612 39 1 0 -0.386060 6.374502 13.650289 40 1 0 0.854268 10.263552 12.292000 41 1 0 1.519888 9.281022 10.118601 42 1 0 5.344818 8.140558 4.805509 43 1 0 5.602126 6.386915 4.928627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208331 0.000000 3 F 5.961295 5.294744 0.000000 4 O 2.854506 4.931114 4.231890 0.000000 5 H 3.745252 5.098783 4.336279 0.977940 0.000000 6 N 7.611977 7.011202 4.036851 4.815682 4.105755 7 N 5.596599 5.992522 4.019431 2.743289 1.925500 8 N 5.649472 6.189325 2.981921 2.948635 2.508280 9 N 2.566286 5.587394 5.303603 4.211031 5.163806 10 N 9.355289 11.599307 12.207978 11.763725 12.728395 11 C 6.848957 6.502070 4.477541 4.013415 3.154564 12 C 6.916313 6.794212 3.014989 4.248438 3.757189 13 C 4.688805 6.143551 2.788825 2.416777 2.489213 14 C 3.360715 4.916087 2.989548 1.376066 1.905920 15 C 3.717198 3.692478 2.419360 2.488607 2.934688 16 C 3.602746 2.338434 3.607023 2.807369 3.151851 17 C 4.703203 1.342615 3.994850 4.134296 4.373536 18 C 5.614550 2.404717 3.562152 5.050067 5.326499 19 C 5.817852 3.585937 2.341109 4.869799 5.122695 20 C 5.120128 4.061383 1.350515 3.804656 4.061250 21 C 2.868782 4.866272 3.246853 2.399959 3.205514 22 C 1.742522 5.005647 4.661600 2.913113 3.869540 23 C 1.714526 5.990639 7.050763 4.523141 5.441020 24 C 2.542846 6.110063 6.627174 4.952301 5.916141 25 C 3.989467 7.100048 7.664046 6.408918 7.374514 26 C 4.706027 8.062883 9.010702 7.374339 8.331367 27 C 6.081258 9.114496 10.044782 8.708761 9.670903 28 C 6.767042 9.315608 9.914311 9.180211 10.145696 29 C 6.299631 8.506742 8.714293 8.433878 9.385730 30 C 4.982980 7.370742 7.506903 7.048778 7.999742 31 C 8.198037 10.560897 11.166544 10.608404 11.573452 32 H 7.361092 6.764471 5.441423 4.592285 3.648917 33 H 7.420937 7.281938 2.761453 4.940028 4.601715 34 H 3.020907 2.591967 4.485396 2.428892 2.780233 35 H 6.241929 2.669729 4.491319 6.024022 6.347786 36 H 3.734614 5.610700 3.030616 3.326956 4.057060 37 H 2.446277 6.588373 8.087907 5.294069 6.157612 38 H 4.433331 8.166325 9.363971 7.229412 8.159334 39 H 6.778409 9.926497 11.065456 9.500540 10.452922 40 H 7.123323 8.915663 8.841417 9.050100 9.981234 41 H 4.919312 6.875219 6.569940 6.601845 7.521222 42 H 5.274626 6.506247 2.259310 3.352478 3.524228 43 H 4.702369 6.971450 3.832245 2.599079 2.703586 6 7 8 9 10 6 N 0.000000 7 N 2.252230 0.000000 8 N 2.186722 1.354656 0.000000 9 N 8.181978 6.620944 6.150786 0.000000 10 N 15.678307 14.237932 13.681777 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410903 12 C 1.322655 2.200078 1.340549 7.194382 14.602498 13 C 3.609829 2.432716 1.452929 4.912329 12.370970 14 C 4.480613 2.871172 2.438412 3.779512 11.382495 15 C 4.923483 3.735798 3.286255 3.585360 10.939889 16 C 5.545465 4.219115 4.204068 3.989387 11.057425 17 C 6.140310 5.177290 5.143619 4.763502 11.238217 18 C 6.414886 5.851384 5.517204 5.014633 11.064639 19 C 5.670231 5.359365 4.752776 4.981024 11.298289 20 C 4.764347 4.266152 3.537187 4.479214 11.388772 21 C 5.778402 4.332126 3.760720 2.408605 9.954179 22 C 7.084277 5.394096 5.047187 1.301525 8.877407 23 C 9.193496 7.256056 7.183714 2.306981 7.768294 24 C 9.300241 7.567241 7.257599 1.376982 6.865846 25 C 10.626939 8.980623 8.586860 2.459327 5.390087 26 C 11.805641 10.039961 9.744842 3.737047 4.831788 27 C 13.039094 11.342130 10.982050 4.876593 3.509242 28 C 13.212407 11.691307 11.193842 5.074559 2.595220 29 C 12.178942 10.804424 10.209470 4.229191 3.510289 30 C 10.852770 9.431033 8.869505 2.845661 4.833025 31 C 14.570675 13.097433 12.564490 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562972 16.160916 33 H 2.150385 3.228121 2.128976 7.341915 14.525075 34 H 5.852815 4.200542 4.460012 4.096917 11.170350 35 H 7.452063 6.933235 6.600123 5.442115 10.772214 36 H 6.027935 4.878740 4.035734 2.571395 9.727527 37 H 10.054183 8.034318 8.076755 3.349824 7.731178 38 H 11.849540 9.953461 9.787601 4.091064 5.633148 39 H 13.949256 12.179288 11.880665 5.839038 3.491191 40 H 12.494384 11.279038 10.588683 4.862115 3.493132 41 H 10.075939 8.806505 8.150534 2.479007 5.649358 42 H 3.933459 3.307652 2.068636 4.962788 12.160902 43 H 4.155124 2.793242 2.085096 5.134235 12.484693 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056600 3.614547 1.517768 0.000000 15 C 4.658318 4.122757 2.692129 1.572101 0.000000 16 C 5.043885 5.040750 3.893798 2.590432 1.479084 17 C 5.771204 5.740963 4.991030 3.827762 2.451105 18 C 6.345638 5.883163 5.310165 4.373755 2.813111 19 C 5.827605 4.972136 4.517282 3.896148 2.435379 20 C 4.883530 3.909782 3.185587 2.686997 1.469433 21 C 5.477264 4.792682 2.598772 1.469023 1.584593 22 C 6.610914 6.176924 3.886067 2.620847 2.680473 23 C 8.506917 8.407920 6.088533 4.794253 4.887767 24 C 8.796814 8.380946 6.046681 4.835977 4.718621 25 C 10.195679 9.652188 7.329813 6.190552 5.946527 26 C 11.283944 10.869274 8.494509 7.334189 7.186336 27 C 12.574849 12.062235 9.703778 8.585240 8.353599 28 C 12.881638 12.172021 9.897556 8.852862 8.474875 29 C 11.949177 11.105972 8.924920 7.939430 7.460837 30 C 10.585372 9.802722 7.597378 6.570191 6.130766 31 C 14.277589 13.508670 11.258761 10.247891 9.829925 32 H 1.080214 3.136533 4.463221 4.873034 5.426507 33 H 3.150503 1.079563 2.876454 4.063506 4.430781 34 H 5.115690 5.456955 4.160556 2.759298 2.219279 35 H 7.404689 6.933238 6.349495 5.375717 3.807097 36 H 5.950311 4.890331 2.756750 2.177706 2.211851 37 H 9.280714 9.331913 7.031399 5.735403 5.865090 38 H 11.217484 10.981404 8.580628 7.388315 7.382922 39 H 13.427806 12.997881 10.609353 9.477100 9.302803 40 H 12.372932 11.386702 9.318732 8.419668 7.841515 41 H 9.908142 8.997576 6.901922 5.948633 5.402182 42 H 4.145741 2.666378 1.086333 2.176649 2.907518 43 H 3.904293 3.175122 1.092950 2.120434 3.562229 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448524 0.000000 19 C 2.775089 2.382841 1.350889 0.000000 20 C 2.440256 2.729899 2.349676 1.336454 0.000000 21 C 2.639520 3.734481 4.059054 3.642750 2.644889 22 C 3.100375 4.137622 4.645974 4.582743 3.860394 23 C 4.748876 5.594388 6.315858 6.620397 6.126064 24 C 4.818055 5.539035 5.952726 6.136313 5.728103 25 C 6.054298 6.589509 6.809303 7.017316 6.771107 26 C 7.169470 7.705138 8.034759 8.338915 8.098538 27 C 8.358091 8.781990 8.976329 9.282930 9.144499 28 C 8.590079 8.895909 8.862553 9.090457 9.059062 29 C 7.693863 7.959008 7.776823 7.902361 7.901651 30 C 6.385668 6.755739 6.674084 6.776209 6.670622 31 C 9.946670 10.176220 10.057296 10.289193 10.331909 32 H 5.571644 6.224327 6.926073 6.563672 5.725649 33 H 5.521511 6.133416 6.029347 4.941056 3.929254 34 H 1.082038 2.111833 3.397736 3.856984 3.429583 35 H 3.307819 2.185030 1.088529 2.160084 3.326908 36 H 3.478727 4.387721 4.375364 3.699582 2.711151 37 H 5.577793 6.368273 7.177176 7.587436 7.136481 38 H 7.268709 7.894812 8.405367 8.762452 8.441847 39 H 9.242523 9.676373 9.941873 10.298925 10.152373 40 H 8.154021 8.316047 7.947225 7.997420 8.091929 41 H 5.794696 6.125579 5.889307 5.866582 5.780900 42 H 4.305706 5.247926 5.271400 4.269422 2.964863 43 H 4.680007 5.878804 6.294715 5.551958 4.220382 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889274 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539836 1.475911 0.000000 26 C 6.093605 4.721435 3.029358 2.508522 1.400482 27 C 7.279002 5.973961 4.410656 3.779733 2.421918 28 C 7.450539 6.309413 5.210179 4.270647 2.794868 29 C 6.490757 5.521083 4.950599 3.765181 2.421881 30 C 5.131197 4.136218 3.768389 2.486044 1.399935 31 C 8.828704 7.727474 6.621498 5.706019 4.230254 32 H 6.302778 7.324388 9.050045 9.460068 10.887572 33 H 5.009466 6.461443 8.796802 8.608574 9.784752 34 H 2.960624 3.076407 4.312617 4.685122 6.013810 35 H 4.893739 5.287789 6.708872 6.258290 6.924030 36 H 1.085133 2.128778 4.479196 3.910624 4.947734 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288622 4.840910 2.738270 2.738072 2.162428 39 H 8.220250 6.865734 5.072243 4.653622 3.404636 40 H 6.951543 6.156805 5.889978 4.632703 3.404676 41 H 4.481573 3.742415 4.034327 2.678142 2.147181 42 H 2.758275 4.153800 6.487364 6.216877 7.367794 43 H 3.078045 4.113090 6.091158 6.147145 7.433757 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918119 13.235190 13.610279 12.727638 11.354137 33 H 11.055579 12.180008 12.174852 11.039747 9.791880 34 H 6.984664 8.246260 8.652056 7.900016 6.573154 35 H 8.102968 8.923422 8.717363 7.641425 6.671330 36 H 6.251243 7.320108 7.320565 6.249439 4.962134 37 H 2.923503 4.253717 5.283552 5.303804 4.304202 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145007 1.083332 42 H 8.610075 9.730556 9.775275 8.706447 7.439676 43 H 8.502337 9.727577 10.008344 9.124618 7.809168 31 32 33 34 35 31 C 0.000000 32 H 15.019095 0.000000 33 H 13.463560 4.165985 0.000000 34 H 10.040040 5.510453 6.080488 0.000000 35 H 9.822251 7.950832 7.025731 4.190722 0.000000 36 H 8.638318 6.873446 4.873695 3.970077 5.143688 37 H 6.623476 9.745319 9.774903 5.015297 7.510519 38 H 4.583318 11.782589 11.261544 6.924107 8.544086 39 H 2.675138 14.051052 13.152222 9.050266 9.876331 40 H 2.676101 13.192913 11.226376 8.483368 7.734829 41 H 4.596811 10.721484 8.920104 6.136593 5.917671 42 H 11.083054 5.194898 2.573190 4.782275 6.256887 43 H 11.371405 4.811148 3.529822 4.757745 7.318240 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589649 2.280487 0.000000 39 H 8.309985 4.707684 2.454499 0.000000 40 H 6.579958 6.321471 4.956013 4.302101 0.000000 41 H 4.182937 4.775442 4.295504 4.955130 2.476303 42 H 2.492788 7.493910 8.823846 10.686068 8.984414 43 H 3.219979 6.969497 8.507341 10.579505 9.580696 41 42 43 41 H 0.000000 42 H 6.645276 0.000000 43 H 7.209463 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251295 0.0642733 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1509251034 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1167993181 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000013 0.000012 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1054 321. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1186 222. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001610 -0.000000359 0.000000156 2 9 -0.000000035 -0.000002514 -0.000000105 3 9 -0.000001302 0.000001119 -0.000000220 4 8 0.000001693 0.000000654 0.000000128 5 1 0.000001701 0.000000669 0.000000270 6 7 0.000000600 0.000001955 0.000000152 7 7 0.000001174 0.000001353 0.000000266 8 7 0.000000684 0.000001739 0.000000159 9 7 0.000000083 0.000000101 0.000000019 10 7 -0.000001842 -0.000001311 -0.000000114 11 6 0.000001267 0.000001449 0.000000367 12 6 -0.000000100 0.000002106 -0.000000128 13 6 0.000000456 0.000001956 0.000000128 14 6 0.000000439 0.000000519 0.000000157 15 6 0.000000054 0.000000144 0.000000143 16 6 0.000000019 -0.000000841 -0.000000205 17 6 -0.000000588 -0.000001987 -0.000000234 18 6 -0.000001457 -0.000001049 -0.000000192 19 6 -0.000001996 -0.000000663 -0.000000142 20 6 -0.000001319 0.000000123 -0.000000013 21 6 -0.000000056 0.000000937 -0.000000330 22 6 0.000000632 0.000000068 0.000000211 23 6 0.000001452 -0.000000752 0.000000023 24 6 0.000000481 -0.000000513 0.000000044 25 6 0.000000020 -0.000000654 -0.000000095 26 6 0.000000558 -0.000001060 0.000000038 27 6 0.000000013 -0.000001030 0.000000009 28 6 -0.000000952 -0.000000951 -0.000000019 29 6 -0.000001440 -0.000000745 -0.000000051 30 6 -0.000000987 -0.000000434 -0.000000061 31 6 -0.000001244 -0.000001509 -0.000000687 32 1 0.000001745 0.000001068 0.000000292 33 1 -0.000000631 0.000002449 0.000000163 34 1 0.000000941 -0.000001133 -0.000000013 35 1 -0.000002000 -0.000002188 -0.000000242 36 1 -0.000000569 0.000001093 0.000000140 37 1 0.000001978 -0.000001022 0.000000093 38 1 0.000001327 -0.000001051 0.000000028 39 1 0.000000518 -0.000001407 -0.000000132 40 1 -0.000002216 -0.000000660 -0.000000260 41 1 -0.000001366 -0.000000276 -0.000000128 42 1 -0.000000297 0.000002176 0.000000132 43 1 0.000000951 0.000002430 0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002514 RMS 0.000001013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000107 Search for a local minimum. Step number 27 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 27 DE= 4.55D-13 DEPred=-1.03D-11 R=-4.42D-02 Trust test=-4.42D-02 RLast= 6.94D-05 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00181 0.00287 0.00332 0.00936 0.01127 Eigenvalues --- 0.01234 0.01490 0.01569 0.01626 0.01790 Eigenvalues --- 0.01854 0.01897 0.01922 0.02045 0.02099 Eigenvalues --- 0.02104 0.02152 0.02159 0.02169 0.02191 Eigenvalues --- 0.02198 0.02213 0.02221 0.02233 0.02357 Eigenvalues --- 0.02425 0.02477 0.02525 0.02542 0.02617 Eigenvalues --- 0.02800 0.03217 0.04393 0.04890 0.05083 Eigenvalues --- 0.05352 0.05817 0.06309 0.06590 0.06739 Eigenvalues --- 0.08014 0.08050 0.09225 0.09929 0.12088 Eigenvalues --- 0.12983 0.15380 0.15817 0.15862 0.15953 Eigenvalues --- 0.15999 0.16000 0.16007 0.16043 0.16091 Eigenvalues --- 0.16574 0.17683 0.18189 0.20399 0.20718 Eigenvalues --- 0.21979 0.22212 0.22765 0.22920 0.23728 Eigenvalues --- 0.23941 0.24070 0.24427 0.24628 0.24874 Eigenvalues --- 0.24998 0.25061 0.25489 0.25932 0.27492 Eigenvalues --- 0.29049 0.30017 0.30385 0.31155 0.32356 Eigenvalues --- 0.33223 0.33709 0.34506 0.34722 0.34988 Eigenvalues --- 0.35069 0.35113 0.35250 0.35344 0.35402 Eigenvalues --- 0.35424 0.35443 0.35581 0.35743 0.35877 Eigenvalues --- 0.35983 0.36008 0.37503 0.40087 0.40642 Eigenvalues --- 0.42039 0.42541 0.43973 0.45825 0.46444 Eigenvalues --- 0.46672 0.47879 0.48249 0.48878 0.50041 Eigenvalues --- 0.50372 0.50902 0.51276 0.52357 0.53154 Eigenvalues --- 0.54765 0.56263 0.56792 0.57913 0.60531 Eigenvalues --- 0.64364 0.70243 1.28585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.29460229D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.19310 0.80690 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 -0.00000 0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 -0.00000 -0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 0.00000 -0.00000 2.49640 R11 2.53327 0.00000 -0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 -0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 -0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 -0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 0.00000 -0.00000 0.00000 -0.00000 2.97084 R22 2.77605 0.00000 0.00000 -0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 -0.00000 0.00000 2.79506 R24 2.77683 -0.00000 0.00000 -0.00000 0.00000 2.77683 R25 2.99445 -0.00000 0.00000 -0.00000 -0.00000 2.99445 R26 2.54457 -0.00000 -0.00000 0.00000 -0.00000 2.54457 R27 2.04476 0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73731 0.00000 0.00000 0.00000 0.00000 2.73731 R29 2.55281 -0.00000 -0.00000 0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 -0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 -0.00000 0.00000 0.00000 2.79147 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 0.00000 -0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 0.00000 -0.00000 0.00000 0.00000 2.78907 R37 2.64653 0.00000 -0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 -0.00000 0.00000 0.00000 2.64549 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 -0.00000 -0.00000 0.00000 0.00000 2.64502 R42 2.04837 -0.00000 -0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 -0.00000 0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 -0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 -0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86584 -0.00000 -0.00000 -0.00000 -0.00000 1.86584 A3 1.79405 -0.00000 -0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 -0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 0.00000 -0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 -0.00000 0.00000 -0.00000 0.00000 2.09551 A7 2.27751 0.00000 -0.00000 0.00000 -0.00000 2.27751 A8 1.94977 -0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 0.00000 -0.00000 0.00000 0.00000 2.00075 A10 2.15859 -0.00000 -0.00000 0.00000 0.00000 2.15859 A11 2.12384 -0.00000 0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 0.00000 -0.00000 0.00000 0.00000 2.21247 A14 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92536 0.00000 0.00000 -0.00000 0.00000 1.92537 A16 1.88917 -0.00000 -0.00000 0.00000 -0.00000 1.88917 A17 1.90510 -0.00000 0.00000 -0.00000 0.00000 1.90510 A18 1.96091 0.00000 -0.00000 0.00000 -0.00000 1.96091 A19 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 0.00000 -0.00000 0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 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3.14138 A77 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D1 0.00733 0.00000 0.00000 -0.00000 0.00000 0.00733 D2 3.13355 0.00000 0.00001 -0.00000 0.00000 3.13355 D3 -0.00838 -0.00000 -0.00000 0.00000 -0.00000 -0.00838 D4 3.12251 -0.00000 -0.00000 0.00000 -0.00000 3.12251 D5 -0.85004 -0.00000 -0.00000 -0.00000 -0.00000 -0.85004 D6 1.68448 0.00000 -0.00000 -0.00000 -0.00000 1.68447 D7 2.90725 -0.00000 0.00000 -0.00000 -0.00000 2.90725 D8 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D9 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D10 0.00716 0.00000 -0.00000 0.00000 0.00000 0.00716 D11 -3.13134 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D12 -0.00068 0.00000 -0.00000 0.00000 0.00000 -0.00068 D13 3.11910 0.00000 0.00000 -0.00000 0.00000 3.11910 D14 0.00553 0.00000 -0.00000 0.00000 -0.00000 0.00553 D15 -3.13676 -0.00000 -0.00000 0.00000 0.00000 -3.13676 D16 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D17 3.13432 0.00000 -0.00000 0.00000 0.00000 3.13432 D18 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0.00001 -0.00000 0.00001 3.08344 D55 -2.52206 0.00000 0.00001 -0.00000 0.00001 -2.52205 D56 0.51053 0.00000 0.00001 -0.00000 0.00001 0.51054 D57 1.21007 0.00000 0.00002 -0.00000 0.00001 1.21009 D58 -2.04053 0.00000 0.00002 -0.00000 0.00001 -2.04051 D59 -0.22674 -0.00000 0.00000 -0.00000 0.00000 -0.22674 D60 -2.56738 0.00000 0.00000 -0.00000 0.00000 -2.56738 D61 2.28237 -0.00000 -0.00000 0.00000 -0.00000 2.28237 D62 -0.05827 -0.00000 -0.00000 0.00000 -0.00000 -0.05827 D63 3.13134 0.00000 0.00000 -0.00000 0.00000 3.13135 D64 -0.20466 -0.00000 0.00000 -0.00000 0.00000 -0.20466 D65 -0.02725 0.00000 0.00000 -0.00000 0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 -0.00000 0.00000 2.91993 D67 -2.84013 -0.00000 0.00000 -0.00000 0.00000 -2.84012 D68 0.47926 -0.00000 0.00000 -0.00000 0.00000 0.47926 D69 0.49219 0.00000 0.00000 -0.00000 0.00000 0.49219 D70 -2.47162 0.00000 0.00000 -0.00000 0.00000 -2.47161 D71 -0.25770 -0.00000 -0.00000 0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 -0.00000 0.00000 -0.00000 2.69418 D73 2.77577 -0.00000 -0.00001 0.00000 -0.00001 2.77576 D74 -0.25339 -0.00000 -0.00000 0.00000 -0.00000 -0.25339 D75 -0.06645 -0.00000 0.00000 -0.00000 -0.00000 -0.06645 D76 3.05894 0.00000 0.00001 -0.00001 0.00000 3.05894 D77 1.26687 -0.00000 -0.00000 -0.00000 -0.00000 1.26686 D78 -1.89093 0.00000 0.00000 -0.00000 -0.00000 -1.89093 D79 -2.68231 -0.00000 -0.00000 -0.00000 -0.00000 -2.68231 D80 0.44308 0.00000 0.00000 -0.00000 0.00000 0.44308 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D83 -3.12163 0.00000 0.00000 -0.00000 0.00000 -3.12163 D84 0.00999 -0.00000 -0.00000 -0.00000 -0.00000 0.00999 D85 -2.95340 -0.00000 -0.00000 -0.00000 -0.00001 -2.95340 D86 0.18860 -0.00000 -0.00000 -0.00000 -0.00000 0.18859 D87 0.19859 -0.00000 -0.00000 -0.00000 -0.00000 0.19859 D88 -2.94260 -0.00000 -0.00000 -0.00000 -0.00000 -2.94260 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13238 D90 0.02164 0.00000 0.00000 -0.00000 0.00000 0.02164 D91 0.00882 0.00000 0.00000 -0.00000 0.00000 0.00882 D92 -3.12035 -0.00000 0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 -0.00000 -0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 -0.00000 0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 -0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 -0.00000 0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D99 3.12459 0.00000 -0.00000 0.00000 0.00000 3.12459 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 0.00000 0.00000 -0.00000 0.00000 0.00326 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 0.00000 0.00000 -3.13899 D112 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.676671D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702884 5.253422 7.299986 2 9 0 -1.095071 8.018785 3.886659 3 9 0 3.921160 9.708288 4.018140 4 8 0 3.114592 5.637900 4.848973 5 1 0 3.291243 5.419316 3.912287 6 7 0 5.238979 7.464272 0.932065 7 7 0 4.373487 6.037457 2.444567 8 7 0 4.968081 7.082780 3.068144 9 7 0 2.058795 7.509272 8.470582 10 7 0 -0.511725 9.399503 15.388679 11 6 0 4.559878 6.315718 1.166688 12 6 0 5.473076 7.920343 2.151333 13 6 0 4.956318 7.167502 4.518553 14 6 0 3.554949 6.926145 5.049149 15 6 0 2.442644 8.032173 4.944388 16 6 0 1.083261 7.559967 4.602644 17 6 0 0.139099 8.436392 4.210764 18 6 0 0.379455 9.855992 4.369472 19 6 0 1.668216 10.259579 4.336124 20 6 0 2.682311 9.397538 4.456976 21 6 0 3.103886 7.548830 6.300882 22 6 0 2.323023 6.880681 7.361968 23 6 0 1.047578 5.474334 8.868862 24 6 0 1.335559 6.724873 9.341057 25 6 0 0.939869 7.282834 10.648888 26 6 0 0.403890 6.470874 11.656259 27 6 0 0.026685 7.010264 12.875429 28 6 0 0.187870 8.381326 13.106345 29 6 0 0.728842 9.202115 12.110851 30 6 0 1.100471 8.651708 10.894265 31 6 0 -0.199025 8.944593 14.368635 32 1 0 4.193072 5.666402 0.385213 33 1 0 5.989565 8.831737 2.412204 34 1 0 0.852068 6.506215 4.686083 35 1 0 -0.453313 10.488417 4.671850 36 1 0 3.744888 8.323841 6.708298 37 1 0 0.485861 4.683652 9.344121 38 1 0 0.287530 5.404397 11.498605 39 1 0 -0.386078 6.374508 13.650280 40 1 0 0.854277 10.263552 12.291999 41 1 0 1.519902 9.281020 10.118603 42 1 0 5.344818 8.140562 4.805504 43 1 0 5.602130 6.386919 4.928623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208319 0.000000 3 F 5.961299 5.294741 0.000000 4 O 2.854506 4.931118 4.231890 0.000000 5 H 3.745252 5.098788 4.336275 0.977940 0.000000 6 N 7.611980 7.011226 4.036845 4.815685 4.105757 7 N 5.596599 5.992529 4.019420 2.743288 1.925500 8 N 5.649474 6.189336 2.981917 2.948636 2.508282 9 N 2.566286 5.587381 5.303613 4.211032 5.163806 10 N 9.355289 11.599273 12.207988 11.763725 12.728395 11 C 6.848958 6.502086 4.477530 4.013416 3.154565 12 C 6.916317 6.794232 3.014989 4.248441 3.757191 13 C 4.688806 6.143556 2.788827 2.416777 2.489214 14 C 3.360716 4.916089 2.989550 1.376066 1.905920 15 C 3.717195 3.692478 2.419361 2.488607 2.934686 16 C 3.602740 2.338435 3.607021 2.807370 3.151851 17 C 4.703192 1.342615 3.994848 4.134299 4.373540 18 C 5.614537 2.404717 3.562152 5.050069 5.326502 19 C 5.817842 3.585935 2.341110 4.869799 5.122695 20 C 5.120125 4.061383 1.350515 3.804656 4.061249 21 C 2.868782 4.866268 3.246860 2.399960 3.205514 22 C 1.742522 5.005638 4.661608 2.913113 3.869540 23 C 1.714526 5.990619 7.050769 4.523141 5.441020 24 C 2.542846 6.110044 6.627182 4.952301 5.916141 25 C 3.989467 7.100024 7.664055 6.408919 7.374514 26 C 4.706027 8.062853 9.010710 7.374340 8.331368 27 C 6.081258 9.114463 10.044791 8.708763 9.670903 28 C 6.767042 9.315578 9.914321 9.180211 10.145696 29 C 6.299631 8.506718 8.714302 8.433878 9.385730 30 C 4.982980 7.370722 7.506913 7.048778 7.999741 31 C 8.198037 10.560864 11.166553 10.608404 11.573451 32 H 7.361092 6.764487 5.441410 4.592285 3.648917 33 H 7.420942 7.281962 2.761462 4.940031 4.601718 34 H 3.020904 2.591968 4.485393 2.428892 2.780231 35 H 6.241911 2.669730 4.491319 6.024021 6.347789 36 H 3.734614 5.610696 3.030629 3.326956 4.057060 37 H 2.446277 6.588350 8.087912 5.294070 6.157613 38 H 4.433331 8.166293 9.363979 7.229413 8.159335 39 H 6.778409 9.926460 11.065465 9.500541 10.452923 40 H 7.123323 8.915643 8.841427 9.050100 9.981233 41 H 4.919312 6.875206 6.569950 6.601845 7.521221 42 H 5.274628 6.506249 2.259316 3.352478 3.524229 43 H 4.702371 6.971454 3.832248 2.599080 2.703589 6 7 8 9 10 6 N 0.000000 7 N 2.252230 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181982 6.620943 6.150786 0.000000 10 N 15.678310 14.237931 13.681779 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811968 15.410902 12 C 1.322655 2.200078 1.340549 7.194386 14.602503 13 C 3.609829 2.432717 1.452929 4.912329 12.370973 14 C 4.480616 2.871170 2.438413 3.779512 11.382496 15 C 4.923489 3.735794 3.286255 3.585360 10.939885 16 C 5.545476 4.219114 4.204073 3.989383 11.057415 17 C 6.140331 5.177295 5.143628 4.763490 11.238191 18 C 6.414910 5.851390 5.517214 5.014617 11.064606 19 C 5.670248 5.359366 4.752782 4.981012 11.298267 20 C 4.764354 4.266148 3.537189 4.479213 11.388766 21 C 5.778405 4.332124 3.760721 2.408605 9.954179 22 C 7.084280 5.394095 5.047187 1.301525 8.877407 23 C 9.193500 7.256055 7.183716 2.306981 7.768294 24 C 9.300245 7.567240 7.257600 1.376982 6.865845 25 C 10.626943 8.980622 8.586862 2.459327 5.390086 26 C 11.805646 10.039961 9.744845 3.737047 4.831788 27 C 13.039098 11.342130 10.982053 4.876593 3.509241 28 C 13.212411 11.691305 11.193843 5.074559 2.595220 29 C 12.178945 10.804422 10.209470 4.229191 3.510288 30 C 10.852773 9.431030 8.869505 2.845661 4.833025 31 C 14.570678 13.097431 12.564491 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562972 16.160914 33 H 2.150385 3.228121 2.128976 7.341921 14.525083 34 H 5.852821 4.200538 4.460013 4.096919 11.170345 35 H 7.452089 6.933241 6.600132 5.442091 10.772166 36 H 6.027938 4.878738 4.035735 2.571395 9.727529 37 H 10.054187 8.034318 8.076757 3.349824 7.731178 38 H 11.849545 9.953463 9.787605 4.091065 5.633148 39 H 13.949260 12.179288 11.880668 5.839039 3.491191 40 H 12.494386 11.279035 10.588683 4.862114 3.493132 41 H 10.075941 8.806502 8.150532 2.479006 5.649358 42 H 3.933459 3.307651 2.068636 4.962788 12.160905 43 H 4.155123 2.793246 2.085096 5.134235 12.484697 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056600 3.614551 1.517768 0.000000 15 C 4.658317 4.122764 2.692128 1.572100 0.000000 16 C 5.043889 5.040761 3.893799 2.590433 1.479084 17 C 5.771217 5.740982 4.991033 3.827763 2.451105 18 C 6.345652 5.883184 5.310168 4.373755 2.813111 19 C 5.827614 4.972153 4.517282 3.896146 2.435377 20 C 4.883531 3.909791 3.185587 2.686997 1.469433 21 C 5.477264 4.792686 2.598772 1.469024 1.584593 22 C 6.610915 6.176928 3.886067 2.620847 2.680473 23 C 8.506918 8.407924 6.088535 4.794254 4.887764 24 C 8.796815 8.380950 6.046682 4.835977 4.718619 25 C 10.195680 9.652192 7.329814 6.190553 5.946525 26 C 11.283945 10.869279 8.494513 7.334190 7.186333 27 C 12.574850 12.062241 9.703782 8.585242 8.353596 28 C 12.881638 12.172025 9.897558 8.852863 8.474872 29 C 11.949177 11.105975 8.924920 7.939430 7.460835 30 C 10.585372 9.802726 7.597377 6.570191 6.130765 31 C 14.277589 13.508675 11.258763 10.247891 9.829921 32 H 1.080214 3.136533 4.463221 4.873033 5.426505 33 H 3.150503 1.079563 2.876453 4.063510 4.430791 34 H 5.115690 5.456961 4.160557 2.759298 2.219280 35 H 7.404705 6.933260 6.349494 5.375714 3.807095 36 H 5.950312 4.890335 2.756749 2.177707 2.211851 37 H 9.280715 9.331917 7.031401 5.735404 5.865087 38 H 11.217486 10.981410 8.580633 7.388317 7.382919 39 H 13.427807 12.997887 10.609358 9.477102 9.302799 40 H 12.372931 11.386704 9.318730 8.419667 7.841514 41 H 9.908141 8.997578 6.901918 5.948632 5.402182 42 H 4.145741 2.666378 1.086333 2.176649 2.907516 43 H 3.904294 3.175119 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448524 0.000000 19 C 2.775088 2.382840 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639519 3.734477 4.059047 3.642744 2.644889 22 C 3.100372 4.137614 4.645962 4.582735 3.860393 23 C 4.748868 5.594372 6.315839 6.620383 6.126061 24 C 4.818049 5.539019 5.952705 6.136299 5.728100 25 C 6.054290 6.589489 6.809278 7.017299 6.771104 26 C 7.169460 7.705114 8.034730 8.338896 8.098533 27 C 8.358080 8.781965 8.976298 9.282909 9.144494 28 C 8.590069 8.895886 8.862522 9.090437 9.059057 29 C 7.693857 7.958989 7.776797 7.902343 7.901647 30 C 6.385663 6.755722 6.674061 6.776193 6.670620 31 C 9.946659 10.176195 10.057264 10.289172 10.331904 32 H 5.571646 6.224338 6.926086 6.563679 5.725647 33 H 5.521526 6.133439 6.029372 4.941079 3.929269 34 H 1.082038 2.111833 3.397737 3.856983 3.429582 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478727 4.387717 4.375355 3.699576 2.711153 37 H 5.577785 6.368254 7.177155 7.587421 7.136477 38 H 7.268697 7.894787 8.405337 8.762433 8.441842 39 H 9.242510 9.676345 9.941839 10.298903 10.152367 40 H 8.154017 8.316030 7.947201 7.997403 8.091926 41 H 5.794694 6.125568 5.889289 5.866570 5.780899 42 H 4.305707 5.247927 5.271400 4.269421 2.964862 43 H 4.680009 5.878806 6.294716 5.551957 4.220382 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539836 1.475911 0.000000 26 C 6.093606 4.721435 3.029358 2.508522 1.400482 27 C 7.279003 5.973961 4.410656 3.779733 2.421918 28 C 7.450539 6.309413 5.210179 4.270646 2.794867 29 C 6.490757 5.521083 4.950599 3.765181 2.421881 30 C 5.131197 4.136217 3.768389 2.486044 1.399935 31 C 8.828704 7.727474 6.621497 5.706019 4.230253 32 H 6.302777 7.324388 9.050045 9.460068 10.887571 33 H 5.009472 6.461448 8.796808 8.608580 9.784758 34 H 2.960626 3.076409 4.312614 4.685121 6.013808 35 H 4.893728 5.287772 6.708845 6.258260 6.923994 36 H 1.085133 2.128778 4.479197 3.910624 4.947734 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288624 4.840911 2.738269 2.738072 2.162428 39 H 8.220252 6.865735 5.072242 4.653621 3.404636 40 H 6.951542 6.156804 5.889978 4.632703 3.404676 41 H 4.481571 3.742415 4.034328 2.678142 2.147181 42 H 2.758274 4.153799 6.487366 6.216878 7.367795 43 H 3.078044 4.113090 6.091160 6.147147 7.433759 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918119 13.235189 13.610278 12.727637 11.354136 33 H 11.055587 12.180016 12.174859 11.039753 9.791885 34 H 6.984659 8.246254 8.652053 7.900015 6.573155 35 H 8.102926 8.923377 8.717319 7.641387 6.671296 36 H 6.251246 7.320111 7.320566 6.249438 4.962132 37 H 2.923502 4.253716 5.283552 5.303804 4.304202 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145006 1.083332 42 H 8.610080 9.730560 9.775277 8.706447 7.439675 43 H 8.502343 9.727583 10.008347 9.124618 7.809167 31 32 33 34 35 31 C 0.000000 32 H 15.019093 0.000000 33 H 13.463567 4.165985 0.000000 34 H 10.040035 5.510452 6.080498 0.000000 35 H 9.822204 7.950848 7.025757 4.190723 0.000000 36 H 8.638319 6.873446 4.873701 3.970079 5.143676 37 H 6.623476 9.745319 9.774909 5.015293 7.510490 38 H 4.583317 11.782589 11.261553 6.924100 8.544044 39 H 2.675138 14.051051 13.152230 9.050258 9.876283 40 H 2.676101 13.192911 11.226381 8.483369 7.734793 41 H 4.596811 10.721482 8.920108 6.136597 5.917643 42 H 11.083056 5.194897 2.573190 4.782275 6.256885 43 H 11.371408 4.811150 3.529817 4.757745 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589653 2.280485 0.000000 39 H 8.309988 4.707682 2.454499 0.000000 40 H 6.579956 6.321471 4.956013 4.302101 0.000000 41 H 4.182934 4.775443 4.295504 4.955130 2.476303 42 H 2.492788 7.493913 8.823852 10.686074 8.984411 43 H 3.219977 6.969501 8.507349 10.579513 9.580694 41 42 43 41 H 0.000000 42 H 6.645272 0.000000 43 H 7.209458 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251299 0.0642733 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1512456227 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1171198304 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000011 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2505. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 2663 2486. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2505. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2653 2494. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001643 -0.000000365 0.000000135 2 9 -0.000000112 -0.000002555 -0.000000187 3 9 -0.000001401 0.000001112 -0.000000066 4 8 0.000001687 0.000000592 0.000000177 5 1 0.000001698 0.000000655 0.000000216 6 7 0.000000505 0.000001961 0.000000168 7 7 0.000001270 0.000001322 0.000000251 8 7 0.000000624 0.000001786 0.000000176 9 7 -0.000000019 0.000000052 -0.000000027 10 7 -0.000001772 -0.000001386 -0.000000210 11 6 0.000001252 0.000001437 0.000000349 12 6 -0.000000031 0.000002046 -0.000000042 13 6 0.000000451 0.000001945 0.000000093 14 6 0.000000540 0.000000544 0.000000137 15 6 -0.000000170 0.000000305 0.000000134 16 6 0.000000099 -0.000000900 -0.000000041 17 6 -0.000000529 -0.000001937 -0.000000182 18 6 -0.000001513 -0.000001251 -0.000000285 19 6 -0.000001766 -0.000000586 -0.000000226 20 6 -0.000001246 0.000000134 -0.000000046 21 6 -0.000000027 0.000000835 -0.000000220 22 6 0.000000528 0.000000107 0.000000167 23 6 0.000001493 -0.000000678 0.000000032 24 6 0.000000492 -0.000000471 0.000000064 25 6 0.000000017 -0.000000642 -0.000000073 26 6 0.000000580 -0.000000982 -0.000000056 27 6 0.000000076 -0.000001167 -0.000000039 28 6 -0.000000899 -0.000001020 -0.000000142 29 6 -0.000001435 -0.000000690 -0.000000171 30 6 -0.000000990 -0.000000560 -0.000000116 31 6 -0.000001391 -0.000001297 -0.000000279 32 1 0.000001751 0.000001064 0.000000260 33 1 -0.000000657 0.000002492 0.000000153 34 1 0.000000916 -0.000001090 0.000000012 35 1 -0.000002056 -0.000002090 -0.000000337 36 1 -0.000000552 0.000001119 0.000000104 37 1 0.000002017 -0.000001059 0.000000104 38 1 0.000001347 -0.000001061 0.000000049 39 1 0.000000539 -0.000001419 -0.000000062 40 1 -0.000002237 -0.000000627 -0.000000236 41 1 -0.000001400 -0.000000267 -0.000000146 42 1 -0.000000317 0.000002201 0.000000137 43 1 0.000000993 0.000002390 0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002555 RMS 0.000001011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000038 Search for a local minimum. Step number 28 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 28 DE= -7.73D-12 DEPred=-2.68D-11 R= 2.89D-01 Trust test= 2.89D-01 RLast= 4.50D-05 DXMaxT set to 7.50D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00195 0.00276 0.00329 0.00932 0.01105 Eigenvalues --- 0.01264 0.01489 0.01551 0.01627 0.01791 Eigenvalues --- 0.01856 0.01883 0.01929 0.02023 0.02092 Eigenvalues --- 0.02100 0.02151 0.02159 0.02164 0.02190 Eigenvalues --- 0.02194 0.02212 0.02220 0.02227 0.02370 Eigenvalues --- 0.02441 0.02462 0.02505 0.02538 0.02602 Eigenvalues --- 0.02901 0.03233 0.04308 0.04733 0.05075 Eigenvalues --- 0.05408 0.05804 0.06361 0.06595 0.06714 Eigenvalues --- 0.08006 0.08058 0.09217 0.10166 0.12179 Eigenvalues --- 0.12936 0.15374 0.15847 0.15881 0.15954 Eigenvalues --- 0.15999 0.16001 0.16007 0.16023 0.16094 Eigenvalues --- 0.16622 0.17738 0.18244 0.20558 0.20761 Eigenvalues --- 0.21993 0.22441 0.22760 0.22925 0.23767 Eigenvalues --- 0.23922 0.24111 0.24434 0.24536 0.24888 Eigenvalues --- 0.24998 0.25079 0.25535 0.25939 0.27474 Eigenvalues --- 0.28971 0.29956 0.30309 0.31102 0.32275 Eigenvalues --- 0.33236 0.33734 0.34509 0.34690 0.34988 Eigenvalues --- 0.35117 0.35125 0.35265 0.35357 0.35402 Eigenvalues --- 0.35428 0.35448 0.35573 0.35747 0.35876 Eigenvalues --- 0.35988 0.36010 0.37553 0.39992 0.40405 Eigenvalues --- 0.42004 0.42544 0.43812 0.45834 0.46467 Eigenvalues --- 0.46667 0.47868 0.48244 0.48813 0.50032 Eigenvalues --- 0.50384 0.50971 0.51238 0.52395 0.53244 Eigenvalues --- 0.54743 0.56279 0.56800 0.57917 0.60430 Eigenvalues --- 0.64358 0.70034 1.28589 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.38900768D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.94815132D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99445 -0.00000 0.00000 -0.00000 -0.00000 2.99445 R26 2.54457 -0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73731 0.00000 0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 -0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 -0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 -0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86584 -0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 -0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 -0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 -0.00000 0.00000 0.00000 0.00000 1.94977 A9 2.00075 0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 -0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 -0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 -0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92536 A16 1.88917 -0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90510 0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 -0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 0.00000 0.00000 -0.00000 -0.00000 2.00702 A23 2.00702 0.00000 0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A26 2.02757 -0.00000 0.00000 -0.00000 -0.00000 2.02757 A27 2.16568 0.00000 0.00000 -0.00000 -0.00000 2.16568 A28 1.94971 -0.00000 0.00000 0.00000 0.00000 1.94971 A29 2.07594 -0.00000 0.00000 0.00000 0.00000 2.07594 A30 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A31 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A32 2.08227 -0.00000 0.00000 0.00000 0.00000 2.08227 A33 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A34 2.10872 0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07580 A36 2.08248 -0.00000 0.00000 0.00000 0.00000 2.08248 A37 2.03576 -0.00000 0.00000 0.00000 0.00000 2.03576 A38 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A39 2.16897 0.00000 0.00000 -0.00000 -0.00000 2.16897 A40 2.12817 0.00000 0.00000 0.00000 0.00000 2.12817 A41 2.06145 0.00000 0.00000 -0.00000 -0.00000 2.06145 A42 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11561 A43 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A44 2.19279 -0.00000 0.00000 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2.44758 D42 -0.10266 0.00000 0.00000 -0.00000 -0.00000 -0.10266 D43 0.07933 0.00000 0.00000 0.00000 0.00000 0.07933 D44 2.67346 -0.00000 0.00000 0.00000 0.00000 2.67346 D45 -2.39486 0.00000 0.00000 0.00000 0.00000 -2.39485 D46 0.19927 -0.00000 0.00000 0.00000 0.00000 0.19927 D47 -2.89190 0.00000 0.00000 0.00001 0.00001 -2.89189 D48 0.26651 0.00000 0.00000 0.00001 0.00001 0.26652 D49 -0.27040 0.00000 0.00000 0.00000 0.00000 -0.27040 D50 2.88801 -0.00000 0.00000 0.00000 0.00000 2.88801 D51 2.28729 0.00000 0.00000 0.00001 0.00001 2.28730 D52 -0.83749 0.00000 0.00000 0.00001 0.00001 -0.83748 D53 0.05086 -0.00000 0.00000 -0.00001 -0.00001 0.05085 D54 3.08344 -0.00000 0.00000 -0.00001 -0.00001 3.08343 D55 -2.52205 0.00000 0.00000 -0.00000 -0.00000 -2.52205 D56 0.51054 -0.00000 0.00000 -0.00000 -0.00000 0.51053 D57 1.21009 0.00000 0.00000 -0.00001 -0.00001 1.21008 D58 -2.04051 -0.00000 0.00000 -0.00001 -0.00001 -2.04052 D59 -0.22674 0.00000 0.00000 -0.00000 -0.00000 -0.22674 D60 -2.56738 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-0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 0.00000 0.00000 3.12459 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 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 0.000025 0.000004 NO Predicted change in Energy=-1.024430D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702865 5.253433 7.299982 2 9 0 -1.095069 8.018752 3.886613 3 9 0 3.921151 9.708288 4.018139 4 8 0 3.114596 5.637902 4.848982 5 1 0 3.291244 5.419319 3.912295 6 7 0 5.238998 7.464277 0.932077 7 7 0 4.373483 6.037471 2.444575 8 7 0 4.968084 7.082789 3.068154 9 7 0 2.058787 7.509277 8.470584 10 7 0 -0.511687 9.399493 15.388702 11 6 0 4.559884 6.315730 1.166696 12 6 0 5.473092 7.920346 2.151346 13 6 0 4.956316 7.167511 4.518563 14 6 0 3.554946 6.926150 5.049154 15 6 0 2.442634 8.032171 4.944382 16 6 0 1.083257 7.559955 4.602628 17 6 0 0.139095 8.436370 4.210728 18 6 0 0.379440 9.855973 4.369425 19 6 0 1.668199 10.259568 4.336090 20 6 0 2.682298 9.397535 4.456962 21 6 0 3.103871 7.548839 6.300881 22 6 0 2.323009 6.880689 7.361967 23 6 0 1.047563 5.474342 8.868860 24 6 0 1.335550 6.724878 9.341059 25 6 0 0.939868 7.282836 10.648893 26 6 0 0.403869 6.470879 11.656256 27 6 0 0.026674 7.010265 12.875430 28 6 0 0.187888 8.381321 13.106360 29 6 0 0.728880 9.202108 12.110874 30 6 0 1.100498 8.651704 10.894284 31 6 0 -0.198996 8.944585 14.368655 32 1 0 4.193075 5.666418 0.385219 33 1 0 5.989589 8.831736 2.412220 34 1 0 0.852069 6.506202 4.686075 35 1 0 -0.453335 10.488396 4.671787 36 1 0 3.744866 8.323856 6.708297 37 1 0 0.485846 4.683660 9.344119 38 1 0 0.287484 5.404406 11.498592 39 1 0 -0.386106 6.374511 13.650274 40 1 0 0.854339 10.263541 12.292033 41 1 0 1.519946 9.281014 10.118629 42 1 0 5.344812 8.140572 4.805516 43 1 0 5.602127 6.386930 4.928636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208312 0.000000 3 F 5.961294 5.294741 0.000000 4 O 2.854506 4.931114 4.231887 0.000000 5 H 3.745249 5.098770 4.336270 0.977940 0.000000 6 N 7.611983 7.011214 4.036841 4.815691 4.105764 7 N 5.596597 5.992496 4.019404 2.743288 1.925501 8 N 5.649475 6.189323 2.981910 2.948638 2.508286 9 N 2.566286 5.587411 5.303613 4.211030 5.163804 10 N 9.355290 11.599346 12.207994 11.763724 12.728393 11 C 6.848958 6.502055 4.477517 4.013420 3.154570 12 C 6.916321 6.794231 3.014992 4.248446 3.757198 13 C 4.688809 6.143552 2.788824 2.416777 2.489216 14 C 3.360716 4.916088 2.989546 1.376067 1.905919 15 C 3.717190 3.692478 2.419360 2.488606 2.934679 16 C 3.602732 2.338435 3.607021 2.807368 3.151839 17 C 4.703186 1.342615 3.994848 4.134296 4.373524 18 C 5.614534 2.404717 3.562152 5.050067 5.326488 19 C 5.817839 3.585936 2.341109 4.869797 5.122684 20 C 5.120120 4.061384 1.350514 3.804655 4.061241 21 C 2.868782 4.866272 3.246856 2.399960 3.205512 22 C 1.742522 5.005650 4.661605 2.913112 3.869537 23 C 1.714526 5.990632 7.050765 4.523140 5.441018 24 C 2.542846 6.110074 6.627181 4.952300 5.916139 25 C 3.989467 7.100069 7.664056 6.408917 7.374512 26 C 4.706027 8.062883 9.010711 7.374339 8.331365 27 C 6.081258 9.114504 10.044794 8.708761 9.670901 28 C 6.767043 9.315641 9.914325 9.180210 10.145694 29 C 6.299632 8.506796 8.714308 8.433877 9.385729 30 C 4.982981 7.370793 7.506917 7.048777 7.999740 31 C 8.198037 10.560933 11.166558 10.608403 11.573450 32 H 7.361090 6.764444 5.441394 4.592288 3.648921 33 H 7.420949 7.281975 2.761478 4.940037 4.601726 34 H 3.020894 2.591967 4.485393 2.428891 2.780220 35 H 6.241911 2.669730 4.491319 6.024021 6.347775 36 H 3.734616 5.610700 3.030623 3.326956 4.057060 37 H 2.446277 6.588361 8.087908 5.294068 6.157610 38 H 4.433330 8.166302 9.363979 7.229412 8.159332 39 H 6.778409 9.926492 11.065467 9.500539 10.452920 40 H 7.123324 8.915736 8.841434 9.050099 9.981232 41 H 4.919313 6.875291 6.569956 6.601845 7.521221 42 H 5.274630 6.506250 2.259316 3.352478 3.524231 43 H 4.702377 6.971449 3.832246 2.599076 2.703590 6 7 8 9 10 6 N 0.000000 7 N 2.252230 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181983 6.620938 6.150784 0.000000 10 N 15.678312 14.237925 13.681773 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410901 12 C 1.322655 2.200078 1.340549 7.194388 14.602502 13 C 3.609829 2.432717 1.452929 4.912326 12.370963 14 C 4.480618 2.871165 2.438413 3.779512 11.382494 15 C 4.923489 3.735779 3.286253 3.585367 10.939900 16 C 5.545474 4.219092 4.204067 3.989400 11.057447 17 C 6.140320 5.177264 5.143617 4.763517 11.238248 18 C 6.414895 5.851357 5.517201 5.014647 11.064671 19 C 5.670234 5.359337 4.752770 4.981034 11.298313 20 C 4.764348 4.266127 3.537181 4.479223 11.388788 21 C 5.778406 4.332118 3.760720 2.408604 9.954179 22 C 7.084282 5.394090 5.047187 1.301525 8.877407 23 C 9.193503 7.256053 7.183716 2.306980 7.768295 24 C 9.300247 7.567236 7.257599 1.376982 6.865846 25 C 10.626945 8.980618 8.586859 2.459327 5.390087 26 C 11.805648 10.039958 9.744844 3.737049 4.831788 27 C 13.039100 11.342126 10.982052 4.876594 3.509242 28 C 13.212413 11.691300 11.193839 5.074559 2.595220 29 C 12.178946 10.804416 10.209464 4.229189 3.510288 30 C 10.852775 9.431024 8.869499 2.845659 4.833025 31 C 14.570680 13.097426 12.564486 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562969 16.160914 33 H 2.150385 3.228120 2.128976 7.341926 14.525083 34 H 5.852824 4.200522 4.460011 4.096931 11.170372 35 H 7.452072 6.933208 6.600120 5.442128 10.772251 36 H 6.027937 4.878733 4.035734 2.571392 9.727522 37 H 10.054190 8.034316 8.076757 3.349824 7.731180 38 H 11.849549 9.953461 9.787608 4.091067 5.633148 39 H 13.949263 12.179285 11.880668 5.839040 3.491191 40 H 12.494387 11.279028 10.588674 4.862112 3.493131 41 H 10.075943 8.806495 8.150524 2.479003 5.649358 42 H 3.933459 3.307651 2.068636 4.962783 12.160893 43 H 4.155121 2.793251 2.085096 5.134230 12.484680 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056599 3.614554 1.517768 0.000000 15 C 4.658307 4.122770 2.692129 1.572100 0.000000 16 C 5.043873 5.040766 3.893798 2.590432 1.479084 17 C 5.771189 5.740981 4.991030 3.827762 2.451105 18 C 6.345621 5.883181 5.310166 4.373755 2.813111 19 C 5.827585 4.972150 4.517281 3.896146 2.435378 20 C 4.883513 3.909794 3.185586 2.686996 1.469433 21 C 5.477261 4.792689 2.598773 1.469024 1.584593 22 C 6.610913 6.176931 3.886067 2.620847 2.680474 23 C 8.506918 8.407927 6.088535 4.794254 4.887764 24 C 8.796814 8.380953 6.046680 4.835977 4.718625 25 C 10.195679 9.652194 7.329809 6.190552 5.946533 26 C 11.283944 10.869282 8.494512 7.334191 7.186338 27 C 12.574849 12.062243 9.703779 8.585242 8.353603 28 C 12.881637 12.172026 9.897550 8.852862 8.474885 29 C 11.949175 11.105974 8.924908 7.939428 7.460852 30 C 10.585371 9.802725 7.597366 6.570189 6.130781 31 C 14.277588 13.508674 11.258754 10.247890 9.829935 32 H 1.080214 3.136533 4.463221 4.873030 5.426491 33 H 3.150503 1.079563 2.876453 4.063517 4.430806 34 H 5.115681 5.456969 4.160557 2.759298 2.219280 35 H 7.404672 6.933257 6.349494 5.375715 3.807096 36 H 5.950307 4.890336 2.756751 2.177706 2.211851 37 H 9.280715 9.331921 7.031401 5.735404 5.865086 38 H 11.217485 10.981416 8.580637 7.388319 7.382919 39 H 13.427806 12.997890 10.609358 9.477102 9.302804 40 H 12.372929 11.386702 9.318715 8.419664 7.841534 41 H 9.908139 8.997576 6.901903 5.948629 5.402202 42 H 4.145740 2.666378 1.086333 2.176649 2.907520 43 H 3.904297 3.175115 1.092950 2.120433 3.562228 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448524 0.000000 19 C 2.775088 2.382840 1.350889 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639520 3.734481 4.059053 3.642747 2.644888 22 C 3.100378 4.137625 4.645975 4.582743 3.860396 23 C 4.748872 5.594382 6.315852 6.620391 6.126062 24 C 4.818063 5.539044 5.952734 6.136318 5.728108 25 C 6.054311 6.589526 6.809320 7.017328 6.771117 26 C 7.169472 7.705138 8.034760 8.338917 8.098542 27 C 8.358097 8.781997 8.976337 9.282937 9.144506 28 C 8.590098 8.895936 8.862580 9.090477 9.059076 29 C 7.693894 7.959052 7.776868 7.902393 7.901671 30 C 6.385698 6.755781 6.674126 6.776239 6.670641 31 C 9.946691 10.176250 10.057326 10.289216 10.331925 32 H 5.571624 6.224300 6.926044 6.563643 5.725624 33 H 5.521541 6.133452 6.029386 4.941093 3.929285 34 H 1.082038 2.111833 3.397736 3.856983 3.429583 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478728 4.387721 4.375362 3.699580 2.711152 37 H 5.577787 6.368263 7.177167 7.587428 7.136478 38 H 7.268698 7.894795 8.405351 8.762443 8.441846 39 H 9.242522 9.676369 9.941871 10.298926 10.152377 40 H 8.154062 8.316105 7.947286 7.997463 8.091955 41 H 5.794740 6.125640 5.889370 5.866626 5.780926 42 H 4.305709 5.247930 5.271404 4.269425 2.964866 43 H 4.680006 5.878803 6.294715 5.551958 4.220382 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539836 1.475911 0.000000 26 C 6.093607 4.721436 3.029357 2.508522 1.400482 27 C 7.279004 5.973962 4.410655 3.779733 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490755 5.521082 4.950601 3.765181 2.421881 30 C 5.131195 4.136217 3.768391 2.486044 1.399935 31 C 8.828704 7.727474 6.621498 5.706019 4.230254 32 H 6.302772 7.324385 9.050044 9.460066 10.887570 33 H 5.009479 6.461454 8.796813 8.608585 9.784762 34 H 2.960626 3.076412 4.312615 4.685131 6.013824 35 H 4.893736 5.287789 6.708863 6.258296 6.924047 36 H 1.085133 2.128777 4.479197 3.910622 4.947731 37 H 4.931998 3.482963 1.080081 2.211013 2.943517 38 H 6.288627 4.840913 2.738266 2.738072 2.162428 39 H 8.220253 6.865736 5.072241 4.653622 3.404636 40 H 6.951539 6.156803 5.889980 4.632703 3.404676 41 H 4.481567 3.742413 4.034330 2.678143 2.147181 42 H 2.758276 4.153799 6.487365 6.216874 7.367789 43 H 3.078047 4.113090 6.091161 6.147143 7.433751 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918117 13.235188 13.610277 12.727637 11.354136 33 H 11.055593 12.180020 12.174861 11.039752 9.791886 34 H 6.984666 8.246266 8.652076 7.900046 6.573185 35 H 8.102965 8.923427 8.717393 7.641478 6.671379 36 H 6.251247 7.320110 7.320561 6.249427 4.962122 37 H 2.923500 4.253715 5.283553 5.303807 4.304205 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145006 1.083332 42 H 8.610078 9.730556 9.775267 8.706432 7.439661 43 H 8.502342 9.727578 10.008334 9.124599 7.809150 31 32 33 34 35 31 C 0.000000 32 H 15.019093 0.000000 33 H 13.463568 4.165985 0.000000 34 H 10.040060 5.510437 6.080513 0.000000 35 H 9.822285 7.950803 7.025770 4.190722 0.000000 36 H 8.638312 6.873440 4.873705 3.970079 5.143685 37 H 6.623478 9.745319 9.774914 5.015292 7.510506 38 H 4.583317 11.782587 11.261561 6.924096 8.544064 39 H 2.675138 14.051049 13.152236 9.050265 9.876325 40 H 2.676101 13.192911 11.226378 8.483408 7.734902 41 H 4.596810 10.721483 8.920107 6.136635 5.917744 42 H 11.083045 5.194897 2.573191 4.782277 6.256890 43 H 11.371393 4.811154 3.529809 4.757743 7.318239 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589659 2.280477 0.000000 39 H 8.309990 4.707680 2.454499 0.000000 40 H 6.579942 6.321475 4.956013 4.302101 0.000000 41 H 4.182916 4.775447 4.295504 4.955130 2.476303 42 H 2.492789 7.493912 8.823857 10.686073 8.984391 43 H 3.219983 6.969502 8.507356 10.579511 9.580669 41 42 43 41 H 0.000000 42 H 6.645253 0.000000 43 H 7.209435 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251294 0.0642731 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1508595117 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1167337276 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000010 -0.000011 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3338 361. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1186 222. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001565 -0.000000478 0.000000211 2 9 0.000000141 -0.000002496 -0.000000083 3 9 -0.000001174 0.000001187 -0.000000106 4 8 0.000001700 0.000000705 0.000000122 5 1 0.000001719 0.000000619 0.000000235 6 7 0.000000508 0.000002088 -0.000000033 7 7 0.000001403 0.000001400 0.000000222 8 7 0.000000607 0.000001693 0.000000180 9 7 -0.000000056 0.000000125 0.000000119 10 7 -0.000001805 -0.000001371 -0.000000227 11 6 0.000001202 0.000001266 0.000000553 12 6 -0.000000119 0.000002057 0.000000067 13 6 0.000000434 0.000001970 0.000000036 14 6 0.000000386 0.000000295 0.000000115 15 6 0.000000232 0.000000426 0.000000155 16 6 -0.000000067 -0.000000871 -0.000000148 17 6 -0.000000822 -0.000001721 -0.000000337 18 6 -0.000001264 -0.000001205 -0.000000127 19 6 -0.000001963 -0.000000797 -0.000000101 20 6 -0.000001745 0.000000203 -0.000000228 21 6 0.000000246 0.000000832 -0.000000293 22 6 0.000000460 0.000000120 0.000000121 23 6 0.000001569 -0.000000687 0.000000009 24 6 0.000000422 -0.000000541 0.000000035 25 6 0.000000083 -0.000000637 -0.000000079 26 6 0.000000583 -0.000001021 -0.000000066 27 6 0.000000111 -0.000001258 0.000000016 28 6 -0.000000901 -0.000001075 -0.000000210 29 6 -0.000001448 -0.000000588 -0.000000287 30 6 -0.000000978 -0.000000557 -0.000000104 31 6 -0.000001406 -0.000001257 -0.000000150 32 1 0.000001760 0.000001069 0.000000250 33 1 -0.000000643 0.000002541 0.000000169 34 1 0.000000916 -0.000001243 0.000000016 35 1 -0.000001977 -0.000002184 -0.000000338 36 1 -0.000000552 0.000001132 0.000000162 37 1 0.000002028 -0.000001019 0.000000085 38 1 0.000001380 -0.000001037 0.000000081 39 1 0.000000561 -0.000001417 -0.000000061 40 1 -0.000002288 -0.000000614 -0.000000250 41 1 -0.000001459 -0.000000261 -0.000000148 42 1 -0.000000319 0.000002178 0.000000139 43 1 0.000000966 0.000002428 0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002541 RMS 0.000001021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000079 Search for a local minimum. Step number 29 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 29 DE= -3.73D-11 DEPred=-1.02D-11 R= 3.64D+00 Trust test= 3.64D+00 RLast= 7.38D-05 DXMaxT set to 7.50D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00189 0.00277 0.00424 0.00941 0.01111 Eigenvalues --- 0.01239 0.01494 0.01558 0.01596 0.01793 Eigenvalues --- 0.01859 0.01880 0.01907 0.02021 0.02099 Eigenvalues --- 0.02100 0.02152 0.02158 0.02162 0.02188 Eigenvalues --- 0.02195 0.02213 0.02223 0.02229 0.02359 Eigenvalues --- 0.02431 0.02478 0.02509 0.02536 0.02590 Eigenvalues --- 0.02801 0.03242 0.04288 0.04750 0.05061 Eigenvalues --- 0.05402 0.05807 0.06329 0.06581 0.06688 Eigenvalues --- 0.07995 0.08068 0.09195 0.09996 0.12109 Eigenvalues --- 0.12918 0.15248 0.15817 0.15848 0.15952 Eigenvalues --- 0.15981 0.16000 0.16001 0.16007 0.16097 Eigenvalues --- 0.16600 0.17648 0.18294 0.20537 0.20701 Eigenvalues --- 0.21993 0.22326 0.22826 0.22905 0.23734 Eigenvalues --- 0.23931 0.24115 0.24420 0.24551 0.24897 Eigenvalues --- 0.24990 0.25099 0.25346 0.25940 0.27548 Eigenvalues --- 0.29027 0.29784 0.30351 0.31032 0.32339 Eigenvalues --- 0.33240 0.33865 0.34465 0.34728 0.34995 Eigenvalues --- 0.35084 0.35112 0.35257 0.35353 0.35402 Eigenvalues --- 0.35429 0.35446 0.35573 0.35743 0.35876 Eigenvalues --- 0.35995 0.36016 0.37219 0.40113 0.40134 Eigenvalues --- 0.41991 0.42541 0.44015 0.45829 0.46425 Eigenvalues --- 0.46636 0.47825 0.48282 0.48790 0.50077 Eigenvalues --- 0.50263 0.50969 0.51228 0.52450 0.53184 Eigenvalues --- 0.54904 0.56277 0.56845 0.57909 0.60417 Eigenvalues --- 0.64372 0.69646 1.28408 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-8.64257069D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.88928137D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99445 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 0.00000 0.00000 -0.00000 -0.00000 2.54457 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73731 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 -0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86584 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 -0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94977 -0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 -0.00000 0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92536 -0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 -0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00702 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 -0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A26 2.02757 -0.00000 0.00000 0.00000 0.00000 2.02757 A27 2.16568 0.00000 0.00000 0.00000 0.00000 2.16568 A28 1.94971 -0.00000 0.00000 -0.00000 -0.00000 1.94970 A29 2.07594 0.00000 0.00000 -0.00000 -0.00000 2.07594 A30 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A31 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A32 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A33 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A34 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A35 2.07580 0.00000 0.00000 -0.00000 -0.00000 2.07580 A36 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A37 2.03576 -0.00000 0.00000 -0.00000 -0.00000 2.03575 A38 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A39 2.16897 0.00000 0.00000 0.00000 0.00000 2.16898 A40 2.12817 0.00000 0.00000 0.00000 0.00000 2.12818 A41 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 A42 2.11561 -0.00000 0.00000 0.00000 0.00000 2.11561 A43 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A44 2.19279 -0.00000 0.00000 -0.00000 -0.00000 2.19278 A45 2.02782 0.00000 0.00000 0.00000 0.00000 2.02782 A46 2.13211 0.00000 0.00000 -0.00000 -0.00000 2.13210 A47 1.92843 -0.00000 0.00000 0.00000 0.00000 1.92843 A48 1.94509 -0.00000 0.00000 0.00000 0.00000 1.94509 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19564 0.00000 0.00000 -0.00000 -0.00000 2.19564 A51 2.09522 -0.00000 0.00000 0.00000 0.00000 2.09522 A52 1.93193 0.00000 0.00000 0.00000 0.00000 1.93193 A53 2.10260 -0.00000 0.00000 0.00000 0.00000 2.10260 A54 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99686 0.00000 0.00000 0.00000 0.00000 1.99686 A56 2.07788 -0.00000 0.00000 0.00000 0.00000 2.07788 A57 2.20841 0.00000 0.00000 -0.00000 -0.00000 2.20841 A58 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A59 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 -0.00000 0.00000 0.00000 0.00000 2.07686 A61 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A62 2.10217 0.00000 0.00000 -0.00000 -0.00000 2.10217 A63 2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 A64 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A65 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A66 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A67 2.09649 0.00000 0.00000 0.00000 0.00000 2.09649 A68 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A69 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 -0.00000 0.00000 -0.00000 -0.00000 2.08892 A71 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A72 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A73 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A74 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A75 2.09622 -0.00000 0.00000 0.00000 0.00000 2.09622 A76 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A77 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D2 3.13355 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D3 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00838 D4 3.12251 -0.00000 0.00000 -0.00000 -0.00000 3.12251 D5 -0.85005 0.00000 0.00000 0.00000 0.00000 -0.85005 D6 1.68446 -0.00000 0.00000 0.00001 0.00001 1.68447 D7 2.90724 -0.00000 0.00000 0.00001 0.00001 2.90724 D8 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D9 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D10 0.00716 -0.00000 0.00000 -0.00000 -0.00000 0.00716 D11 -3.13134 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D12 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D13 3.11911 0.00000 0.00000 0.00000 0.00000 3.11911 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13676 -0.00000 0.00000 -0.00000 -0.00000 -3.13676 D16 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D17 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D18 -3.12111 0.00000 0.00000 -0.00000 -0.00000 -3.12111 D19 0.01754 0.00000 0.00000 -0.00000 -0.00000 0.01754 D20 -0.84124 -0.00000 0.00000 -0.00000 -0.00000 -0.84124 D21 -2.99320 0.00000 0.00000 -0.00000 -0.00000 -2.99320 D22 1.21679 -0.00000 0.00000 0.00000 0.00000 1.21679 D23 2.27332 -0.00000 0.00000 -0.00000 -0.00000 2.27332 D24 0.12136 -0.00000 0.00000 0.00000 0.00000 0.12136 D25 -1.95184 -0.00000 0.00000 0.00000 0.00000 -1.95184 D26 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00409 D27 -3.13128 0.00000 0.00000 0.00000 0.00000 -3.13128 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D30 1.17320 -0.00000 0.00000 -0.00001 -0.00001 1.17319 D31 -1.31925 -0.00000 0.00000 -0.00001 -0.00001 -1.31926 D32 -2.62472 0.00000 0.00000 -0.00001 -0.00001 -2.62473 D33 -3.00036 -0.00000 0.00000 -0.00001 -0.00001 -3.00036 D34 0.79038 -0.00000 0.00000 -0.00001 -0.00001 0.79037 D35 -0.51510 0.00000 0.00000 -0.00001 -0.00001 -0.51510 D36 -0.90243 -0.00000 0.00000 -0.00001 -0.00001 -0.90243 D37 2.88831 -0.00000 0.00000 -0.00001 -0.00001 2.88830 D38 1.58283 0.00000 0.00000 -0.00001 -0.00001 1.58283 D39 -0.03396 -0.00000 0.00000 0.00001 0.00001 -0.03395 D40 -2.58420 -0.00000 0.00000 0.00000 0.00000 -2.58420 D41 2.44758 -0.00000 0.00000 0.00001 0.00001 2.44759 D42 -0.10266 0.00000 0.00000 0.00001 0.00001 -0.10265 D43 0.07933 0.00000 0.00000 -0.00001 -0.00001 0.07933 D44 2.67346 -0.00000 0.00000 -0.00000 -0.00000 2.67346 D45 -2.39485 -0.00000 0.00000 -0.00001 -0.00001 -2.39486 D46 0.19927 -0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89189 -0.00000 0.00000 -0.00001 -0.00001 -2.89190 D48 0.26652 -0.00000 0.00000 -0.00001 -0.00001 0.26651 D49 -0.27040 -0.00000 0.00000 -0.00001 -0.00001 -0.27040 D50 2.88801 0.00000 0.00000 -0.00000 -0.00000 2.88800 D51 2.28730 -0.00000 0.00000 -0.00001 -0.00001 2.28728 D52 -0.83748 -0.00000 0.00000 -0.00001 -0.00001 -0.83749 D53 0.05085 -0.00000 0.00000 0.00001 0.00001 0.05086 D54 3.08343 0.00000 0.00000 0.00001 0.00001 3.08345 D55 -2.52205 -0.00000 0.00000 0.00001 0.00001 -2.52204 D56 0.51053 0.00000 0.00000 0.00001 0.00001 0.51054 D57 1.21008 0.00000 0.00000 0.00002 0.00002 1.21009 D58 -2.04052 0.00000 0.00000 0.00002 0.00002 -2.04051 D59 -0.22674 0.00000 0.00000 0.00000 0.00000 -0.22674 D60 -2.56738 0.00000 0.00000 0.00001 0.00001 -2.56738 D61 2.28238 -0.00000 0.00000 -0.00000 -0.00000 2.28237 D62 -0.05827 0.00000 0.00000 -0.00000 -0.00000 -0.05827 D63 3.13134 0.00000 0.00000 0.00000 0.00000 3.13135 D64 -0.20466 -0.00000 0.00000 0.00000 0.00000 -0.20465 D65 -0.02725 0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 0.00000 0.00000 0.00000 0.00000 -2.84012 D68 0.47926 -0.00000 0.00000 0.00000 0.00000 0.47926 D69 0.49219 0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47161 0.00000 0.00000 0.00000 0.00000 -2.47161 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 0.00000 -0.00000 -0.00000 2.69418 D73 2.77576 0.00000 0.00000 -0.00000 -0.00000 2.77576 D74 -0.25339 -0.00000 0.00000 -0.00001 -0.00001 -0.25340 D75 -0.06647 0.00000 0.00000 0.00003 0.00003 -0.06644 D76 3.05892 0.00000 0.00000 0.00003 0.00003 3.05895 D77 1.26685 0.00000 0.00000 0.00003 0.00003 1.26688 D78 -1.89095 0.00000 0.00000 0.00003 0.00003 -1.89092 D79 -2.68233 0.00000 0.00000 0.00003 0.00003 -2.68230 D80 0.44307 0.00000 0.00000 0.00003 0.00003 0.44309 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D83 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12162 D84 0.00999 -0.00000 0.00000 0.00000 0.00000 0.00999 D85 -2.95342 0.00000 0.00000 0.00002 0.00002 -2.95340 D86 0.18857 0.00000 0.00000 0.00003 0.00003 0.18860 D87 0.19857 0.00000 0.00000 0.00003 0.00003 0.19859 D88 -2.94262 0.00000 0.00000 0.00003 0.00003 -2.94260 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02164 0.00000 0.00000 0.00000 0.00000 0.02164 D91 0.00882 -0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12035 -0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12459 0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 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 0.000041 0.000004 NO Predicted change in Energy=-2.661589D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702906 5.253412 7.299993 2 9 0 -1.095075 8.018802 3.886695 3 9 0 3.921162 9.708282 4.018128 4 8 0 3.114590 5.637897 4.848968 5 1 0 3.291232 5.419317 3.912279 6 7 0 5.238981 7.464269 0.932058 7 7 0 4.373469 6.037463 2.444558 8 7 0 4.968078 7.082778 3.068136 9 7 0 2.058801 7.509269 8.470580 10 7 0 -0.511756 9.399514 15.388661 11 6 0 4.559865 6.315724 1.166679 12 6 0 5.473084 7.920334 2.151327 13 6 0 4.956318 7.167496 4.518545 14 6 0 3.554951 6.926140 5.049146 15 6 0 2.442649 8.032173 4.944394 16 6 0 1.083261 7.559973 4.602659 17 6 0 0.139099 8.436403 4.210790 18 6 0 0.379462 9.856002 4.369501 19 6 0 1.668224 10.259582 4.336141 20 6 0 2.682317 9.397538 4.456979 21 6 0 3.103895 7.548825 6.300882 22 6 0 2.323034 6.880675 7.361969 23 6 0 1.047598 5.474325 8.868868 24 6 0 1.335569 6.724868 9.341058 25 6 0 0.939871 7.282832 10.648885 26 6 0 0.403902 6.470872 11.656261 27 6 0 0.026689 7.010265 12.875427 28 6 0 0.187855 8.381330 13.106335 29 6 0 0.728817 9.202120 12.110835 30 6 0 1.100454 8.651710 10.894253 31 6 0 -0.199049 8.944601 14.368621 32 1 0 4.193050 5.666415 0.385203 33 1 0 5.989586 8.831722 2.412200 34 1 0 0.852065 6.506221 4.686097 35 1 0 -0.453299 10.488429 4.671892 36 1 0 3.744902 8.323832 6.708298 37 1 0 0.485885 4.683641 9.344129 38 1 0 0.287556 5.404392 11.498615 39 1 0 -0.386067 6.374508 13.650282 40 1 0 0.854238 10.263560 12.291976 41 1 0 1.519878 9.281022 10.118588 42 1 0 5.344820 8.140555 4.805497 43 1 0 5.602130 6.386912 4.928612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208329 0.000000 3 F 5.961306 5.294739 0.000000 4 O 2.854506 4.931122 4.231889 0.000000 5 H 3.745251 5.098790 4.336270 0.977940 0.000000 6 N 7.611985 7.011253 4.036839 4.815689 4.105762 7 N 5.596597 5.992532 4.019405 2.743286 1.925500 8 N 5.649473 6.189346 2.981910 2.948637 2.508284 9 N 2.566286 5.587357 5.303620 4.211033 5.163806 10 N 9.355289 11.599217 12.207994 11.763726 12.728394 11 C 6.848961 6.502100 4.477516 4.013418 3.154567 12 C 6.916320 6.794256 3.014990 4.248445 3.757196 13 C 4.688802 6.143559 2.788828 2.416778 2.489217 14 C 3.360715 4.916091 2.989552 1.376066 1.905919 15 C 3.717201 3.692479 2.419362 2.488608 2.934684 16 C 3.602749 2.338435 3.607020 2.807373 3.151851 17 C 4.703201 1.342615 3.994846 4.134302 4.373540 18 C 5.614545 2.404717 3.562152 5.050071 5.326502 19 C 5.817848 3.585934 2.341110 4.869798 5.122692 20 C 5.120132 4.061383 1.350515 3.804656 4.061245 21 C 2.868783 4.866265 3.246867 2.399961 3.205514 22 C 1.742523 5.005631 4.661615 2.913114 3.869539 23 C 1.714526 5.990614 7.050776 4.523141 5.441019 24 C 2.542846 6.110022 6.627189 4.952302 5.916141 25 C 3.989467 7.099991 7.664062 6.408919 7.374513 26 C 4.706028 8.062827 9.010717 7.374342 8.331368 27 C 6.081258 9.114429 10.044798 8.708764 9.670904 28 C 6.767042 9.315530 9.914327 9.180212 10.145695 29 C 6.299630 8.506662 8.714309 8.433878 9.385727 30 C 4.982979 7.370671 7.506919 7.048778 7.999739 31 C 8.198037 10.560811 11.166559 10.608406 11.573451 32 H 7.361094 6.764499 5.441393 4.592286 3.648918 33 H 7.420947 7.281992 2.761474 4.940036 4.601724 34 H 3.020913 2.591968 4.485391 2.428896 2.780231 35 H 6.241918 2.669731 4.491320 6.024023 6.347788 36 H 3.734612 5.610693 3.030642 3.326957 4.057061 37 H 2.446277 6.588348 8.087919 5.294069 6.157612 38 H 4.433332 8.166280 9.363987 7.229415 8.159337 39 H 6.778410 9.926431 11.065472 9.500543 10.452924 40 H 7.123322 8.915577 8.841432 9.050100 9.981230 41 H 4.919311 6.875149 6.569956 6.601844 7.521218 42 H 5.274623 6.506249 2.259319 3.352478 3.524230 43 H 4.702363 6.971458 3.832249 2.599081 2.703595 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181986 6.620940 6.150788 0.000000 10 N 15.678314 14.237929 13.681783 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811968 15.410900 12 C 1.322655 2.200078 1.340549 7.194392 14.602510 13 C 3.609829 2.432717 1.452929 4.912332 12.370980 14 C 4.480620 2.871167 2.438414 3.779513 11.382498 15 C 4.923498 3.735788 3.286257 3.585354 10.939874 16 C 5.545492 4.219112 4.204079 3.989369 11.057388 17 C 6.140352 5.177295 5.143636 4.763470 11.238149 18 C 6.414930 5.851388 5.517220 5.014597 11.064562 19 C 5.670261 5.359359 4.752784 4.981000 11.298239 20 C 4.764360 4.266138 3.537188 4.479210 11.388756 21 C 5.778409 4.332121 3.760721 2.408605 9.954180 22 C 7.084285 5.394092 5.047188 1.301525 8.877407 23 C 9.193505 7.256053 7.183716 2.306981 7.768294 24 C 9.300249 7.567238 7.257601 1.376982 6.865846 25 C 10.626947 8.980620 8.586864 2.459327 5.390087 26 C 11.805650 10.039960 9.744846 3.737047 4.831788 27 C 13.039102 11.342129 10.982056 4.876593 3.509242 28 C 13.212414 11.691303 11.193847 5.074559 2.595220 29 C 12.178948 10.804418 10.209473 4.229191 3.510289 30 C 10.852776 9.431027 8.869508 2.845661 4.833025 31 C 14.570682 13.097429 12.564495 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562970 16.160909 33 H 2.150385 3.228120 2.128976 7.341930 14.525094 34 H 5.852837 4.200538 4.460020 4.096905 11.170319 35 H 7.452111 6.933239 6.600138 5.442065 10.772107 36 H 6.027941 4.878736 4.035735 2.571398 9.727534 37 H 10.054191 8.034316 8.076757 3.349824 7.731177 38 H 11.849550 9.953463 9.787606 4.091064 5.633148 39 H 13.949265 12.179288 11.880671 5.839038 3.491191 40 H 12.494389 11.279031 10.588687 4.862115 3.493132 41 H 10.075944 8.806497 8.150535 2.479007 5.649358 42 H 3.933459 3.307651 2.068635 4.962790 12.160913 43 H 4.155120 2.793251 2.085096 5.134239 12.484710 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056600 3.614555 1.517768 0.000000 15 C 4.658318 4.122774 2.692127 1.572100 0.000000 16 C 5.043896 5.040778 3.893801 2.590434 1.479085 17 C 5.771227 5.741003 4.991036 3.827764 2.451106 18 C 6.345660 5.883204 5.310169 4.373755 2.813111 19 C 5.827614 4.972168 4.517281 3.896145 2.435376 20 C 4.883527 3.909801 3.185586 2.686997 1.469433 21 C 5.477264 4.792691 2.598771 1.469024 1.584592 22 C 6.610915 6.176933 3.886067 2.620847 2.680472 23 C 8.506920 8.407928 6.088533 4.794254 4.887765 24 C 8.796815 8.380955 6.046684 4.835978 4.718615 25 C 10.195680 9.652198 7.329817 6.190554 5.946518 26 C 11.283946 10.869284 8.494515 7.334191 7.186329 27 C 12.574850 12.062246 9.703785 8.585243 8.353589 28 C 12.881637 12.172032 9.897564 8.852864 8.474862 29 C 11.949174 11.105982 8.924927 7.939432 7.460823 30 C 10.585369 9.802732 7.597383 6.570192 6.130754 31 C 14.277588 13.508682 11.258770 10.247893 9.829911 32 H 1.080214 3.136533 4.463221 4.873032 5.426503 33 H 3.150503 1.079563 2.876452 4.063517 4.430806 34 H 5.115698 5.456977 4.160559 2.759299 2.219280 35 H 7.404714 6.933281 6.349494 5.375713 3.807094 36 H 5.950311 4.890339 2.756748 2.177708 2.211851 37 H 9.280716 9.331921 7.031399 5.735404 5.865089 38 H 11.217488 10.981414 8.580633 7.388318 7.382918 39 H 13.427809 12.997892 10.609361 9.477103 9.302794 40 H 12.372927 11.386712 9.318740 8.419669 7.841499 41 H 9.908137 8.997586 6.901926 5.948633 5.402167 42 H 4.145740 2.666377 1.086333 2.176649 2.907514 43 H 3.904296 3.175115 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382838 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336453 0.000000 21 C 2.639517 3.734474 4.059043 3.642741 2.644890 22 C 3.100368 4.137607 4.645956 4.582731 3.860395 23 C 4.748867 5.594369 6.315837 6.620383 6.126064 24 C 4.818038 5.539002 5.952690 6.136290 5.728099 25 C 6.054273 6.589464 6.809253 7.017284 6.771100 26 C 7.169448 7.705094 8.034710 8.338884 8.098531 27 C 8.358064 8.781939 8.976271 9.282893 9.144490 28 C 8.590046 8.895849 8.862484 9.090413 9.059049 29 C 7.693828 7.958945 7.776751 7.902314 7.901636 30 C 6.385636 6.755682 6.674020 6.776167 6.670610 31 C 9.946634 10.176155 10.057222 10.289146 10.331895 32 H 5.571650 6.224345 6.926090 6.563676 5.725640 33 H 5.521547 6.133466 6.029401 4.941104 3.929287 34 H 1.082038 2.111833 3.397737 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478726 4.387715 4.375352 3.699574 2.711156 37 H 5.577785 6.368254 7.177156 7.587423 7.136481 38 H 7.268692 7.894778 8.405328 8.762428 8.441844 39 H 9.242497 9.676323 9.941817 10.298890 10.152364 40 H 8.153983 8.315979 7.947146 7.997368 8.091912 41 H 5.794663 6.125521 5.889240 5.866538 5.780886 42 H 4.305707 5.247927 5.271398 4.269418 2.964860 43 H 4.680011 5.878809 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093606 4.721435 3.029359 2.508522 1.400482 27 C 7.279004 5.973961 4.410656 3.779733 2.421918 28 C 7.450540 6.309413 5.210179 4.270646 2.794868 29 C 6.490758 5.521083 4.950599 3.765181 2.421881 30 C 5.131198 4.136217 3.768389 2.486044 1.399935 31 C 8.828705 7.727474 6.621497 5.706019 4.230254 32 H 6.302776 7.324388 9.050046 9.460067 10.887569 33 H 5.009479 6.461455 8.796813 8.608588 9.784767 34 H 2.960624 3.076404 4.312611 4.685109 6.013791 35 H 4.893722 5.287762 6.708840 6.258239 6.923960 36 H 1.085133 2.128778 4.479196 3.910626 4.947737 37 H 4.931999 3.482963 1.080081 2.211013 2.943515 38 H 6.288624 4.840911 2.738270 2.738072 2.162428 39 H 8.220252 6.865735 5.072243 4.653622 3.404636 40 H 6.951543 6.156804 5.889977 4.632703 3.404676 41 H 4.481572 3.742415 4.034326 2.678142 2.147181 42 H 2.758272 4.153798 6.487364 6.216879 7.367798 43 H 3.078042 4.113089 6.091157 6.147149 7.433764 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918119 13.235188 13.610273 12.727630 11.354130 33 H 11.055594 12.180024 12.174870 11.039765 9.791897 34 H 6.984647 8.246238 8.652030 7.899987 6.573129 35 H 8.102899 8.923341 8.717268 7.641326 6.671242 36 H 6.251246 7.320112 7.320571 6.249445 4.962139 37 H 2.923503 4.253716 5.283551 5.303803 4.304201 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145007 1.083332 42 H 8.610081 9.730563 9.775283 8.706455 7.439682 43 H 8.502346 9.727589 10.008357 9.124631 7.809178 31 32 33 34 35 31 C 0.000000 32 H 15.019088 0.000000 33 H 13.463578 4.165985 0.000000 34 H 10.040010 5.510458 6.080517 0.000000 35 H 9.822148 7.950854 7.025785 4.190723 0.000000 36 H 8.638324 6.873444 4.873707 3.970077 5.143669 37 H 6.623475 9.745321 9.774914 5.015292 7.510488 38 H 4.583317 11.782592 11.261557 6.924095 8.544030 39 H 2.675138 14.051051 13.152237 9.050245 9.876252 40 H 2.676101 13.192902 11.226395 8.483337 7.734721 41 H 4.596811 10.721474 8.920121 6.136567 5.917580 42 H 11.083064 5.194896 2.573190 4.782275 6.256881 43 H 11.371420 4.811153 3.529809 4.757748 7.318236 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589651 2.280487 0.000000 39 H 8.309988 4.707684 2.454499 0.000000 40 H 6.579965 6.321470 4.956013 4.302101 0.000000 41 H 4.182943 4.775441 4.295504 4.955130 2.476303 42 H 2.492786 7.493910 8.823851 10.686076 8.984423 43 H 3.219975 6.969497 8.507348 10.579517 9.580710 41 42 43 41 H 0.000000 42 H 6.645282 0.000000 43 H 7.209472 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251304 0.0642734 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1515025705 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1173767718 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000002 0.000007 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3337 1233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1313. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2511 859. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001707 -0.000000315 0.000000086 2 9 -0.000000246 -0.000002600 -0.000000246 3 9 -0.000001369 0.000001089 -0.000000148 4 8 0.000001525 0.000000578 0.000000095 5 1 0.000001748 0.000000677 0.000000303 6 7 0.000000512 0.000001880 0.000000260 7 7 0.000001287 0.000001283 0.000000192 8 7 0.000000672 0.000001889 0.000000204 9 7 0.000000046 -0.000000002 -0.000000066 10 7 -0.000001753 -0.000001405 -0.000000234 11 6 0.000001198 0.000001378 0.000000154 12 6 -0.000000041 0.000002159 0.000000027 13 6 0.000000479 0.000001935 0.000000164 14 6 0.000000596 0.000000885 0.000000239 15 6 -0.000000424 -0.000000088 -0.000000089 16 6 0.000000271 -0.000000936 -0.000000007 17 6 -0.000000425 -0.000001856 -0.000000073 18 6 -0.000001709 -0.000001481 -0.000000352 19 6 -0.000001790 -0.000000225 -0.000000350 20 6 -0.000001013 0.000000022 0.000000284 21 6 -0.000000006 0.000000712 -0.000000021 22 6 0.000000471 0.000000209 0.000000124 23 6 0.000001365 -0.000000700 0.000000039 24 6 0.000000593 -0.000000390 0.000000017 25 6 -0.000000038 -0.000000692 -0.000000043 26 6 0.000000593 -0.000001006 -0.000000037 27 6 0.000000037 -0.000001200 -0.000000074 28 6 -0.000000885 -0.000001011 -0.000000156 29 6 -0.000001400 -0.000000678 -0.000000145 30 6 -0.000001007 -0.000000493 -0.000000137 31 6 -0.000001401 -0.000001272 -0.000000259 32 1 0.000001750 0.000001065 0.000000252 33 1 -0.000000692 0.000002427 0.000000128 34 1 0.000000943 -0.000000991 -0.000000000 35 1 -0.000002038 -0.000002074 -0.000000312 36 1 -0.000000522 0.000001101 0.000000038 37 1 0.000002009 -0.000001075 0.000000116 38 1 0.000001333 -0.000001055 0.000000032 39 1 0.000000513 -0.000001424 -0.000000067 40 1 -0.000002196 -0.000000632 -0.000000229 41 1 -0.000001362 -0.000000274 -0.000000116 42 1 -0.000000290 0.000002190 0.000000149 43 1 0.000000960 0.000002395 0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002600 RMS 0.000001009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000069 Search for a local minimum. Step number 30 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 30 DE= 2.73D-11 DEPred=-2.66D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00177 0.00194 0.00341 0.00947 0.01115 Eigenvalues --- 0.01248 0.01488 0.01559 0.01630 0.01793 Eigenvalues --- 0.01859 0.01893 0.01946 0.02031 0.02095 Eigenvalues --- 0.02099 0.02151 0.02158 0.02159 0.02190 Eigenvalues --- 0.02197 0.02213 0.02221 0.02230 0.02372 Eigenvalues --- 0.02433 0.02473 0.02505 0.02539 0.02599 Eigenvalues --- 0.02833 0.03255 0.04440 0.04876 0.05070 Eigenvalues --- 0.05412 0.05824 0.06414 0.06600 0.06748 Eigenvalues --- 0.07988 0.08083 0.09208 0.10078 0.12144 Eigenvalues --- 0.12971 0.15356 0.15844 0.15876 0.15954 Eigenvalues --- 0.15994 0.16001 0.16006 0.16013 0.16098 Eigenvalues --- 0.16642 0.17710 0.18396 0.20461 0.20722 Eigenvalues --- 0.21991 0.22434 0.22786 0.22915 0.23737 Eigenvalues --- 0.23948 0.24156 0.24451 0.24583 0.24896 Eigenvalues --- 0.25001 0.25107 0.25479 0.25943 0.27595 Eigenvalues --- 0.29083 0.30087 0.30505 0.31119 0.32299 Eigenvalues --- 0.33242 0.33556 0.34448 0.34717 0.34987 Eigenvalues --- 0.35099 0.35110 0.35255 0.35356 0.35404 Eigenvalues --- 0.35430 0.35444 0.35581 0.35750 0.35795 Eigenvalues --- 0.35983 0.36018 0.36671 0.40173 0.40342 Eigenvalues --- 0.41998 0.42539 0.43903 0.45820 0.46499 Eigenvalues --- 0.46694 0.47893 0.48243 0.48864 0.50050 Eigenvalues --- 0.50551 0.50947 0.51441 0.52445 0.53238 Eigenvalues --- 0.54843 0.56318 0.56803 0.57934 0.60321 Eigenvalues --- 0.64375 0.68558 1.28420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.06506175D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.47700 0.52300 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 0.00000 0.00000 -0.00000 0.00000 2.53717 R4 2.55210 0.00000 -0.00000 0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 0.00000 2.60039 R7 2.56014 0.00000 -0.00000 0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 0.00000 2.49946 R9 2.55993 0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 -0.00000 0.00000 2.49640 R11 2.53327 0.00000 -0.00000 0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 -0.00000 0.00000 2.74564 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 -0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 -0.00000 0.00000 -0.00000 2.86817 R19 2.05287 0.00000 -0.00000 0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 -0.00000 0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 -0.00000 0.00000 -0.00000 2.79507 R24 2.77683 -0.00000 -0.00000 0.00000 0.00000 2.77683 R25 2.99444 -0.00000 0.00000 -0.00000 0.00000 2.99445 R26 2.54457 -0.00000 0.00000 -0.00000 -0.00000 2.54457 R27 2.04476 -0.00000 -0.00000 0.00000 -0.00000 2.04476 R28 2.73732 0.00000 -0.00000 0.00000 -0.00000 2.73732 R29 2.55281 0.00000 0.00000 -0.00000 0.00000 2.55281 R30 2.05702 0.00000 0.00000 -0.00000 0.00000 2.05702 R31 2.52553 0.00000 0.00000 -0.00000 0.00000 2.52553 R32 2.79147 -0.00000 -0.00000 0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 0.00000 0.00000 -0.00000 0.00000 2.58399 R35 2.04106 0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 0.00000 -0.00000 0.00000 2.78907 R37 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 -0.00000 0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 -0.00000 0.00000 0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 0.00000 -0.00000 0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 -0.00000 0.00000 -0.00000 2.71249 R45 2.61926 0.00000 0.00000 -0.00000 0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 -0.00000 -0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86584 -0.00000 -0.00000 -0.00000 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2.11860 -0.00000 -0.00000 0.00000 0.00000 2.11860 A59 2.08773 0.00000 0.00000 -0.00000 0.00000 2.08773 A60 2.07686 0.00000 -0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A62 2.10217 -0.00000 0.00000 0.00000 0.00000 2.10217 A63 2.07330 0.00000 -0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A65 2.09943 0.00000 -0.00000 0.00000 -0.00000 2.09943 A66 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A67 2.09649 0.00000 -0.00000 0.00000 -0.00000 2.09649 A68 2.09259 -0.00000 0.00000 -0.00000 0.00000 2.09259 A69 2.09410 0.00000 -0.00000 0.00000 -0.00000 2.09410 A70 2.08892 -0.00000 0.00000 -0.00000 0.00000 2.08892 A71 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A72 2.09956 0.00000 -0.00000 0.00000 -0.00000 2.09956 A73 2.10759 -0.00000 -0.00000 0.00000 0.00000 2.10759 A74 2.07937 0.00000 0.00000 -0.00000 0.00000 2.07937 A75 2.09622 -0.00000 -0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 0.00000 -0.00000 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3.13432 D18 -3.12111 -0.00000 0.00000 -0.00000 0.00000 -3.12111 D19 0.01754 0.00000 0.00000 0.00000 0.00000 0.01754 D20 -0.84124 0.00000 0.00000 0.00000 0.00000 -0.84124 D21 -2.99320 0.00000 0.00000 0.00000 0.00000 -2.99320 D22 1.21679 0.00000 -0.00000 0.00000 0.00000 1.21679 D23 2.27332 0.00000 0.00000 0.00000 0.00000 2.27332 D24 0.12136 0.00000 -0.00000 0.00000 0.00000 0.12136 D25 -1.95184 0.00000 -0.00000 0.00000 0.00000 -1.95184 D26 -0.00409 -0.00000 -0.00000 -0.00000 -0.00000 -0.00409 D27 -3.13128 -0.00000 -0.00000 -0.00000 -0.00000 -3.13128 D28 -0.00265 -0.00000 -0.00000 0.00000 -0.00000 -0.00265 D29 -3.13507 -0.00000 -0.00000 0.00000 -0.00000 -3.13507 D30 1.17319 -0.00000 0.00000 -0.00000 0.00000 1.17320 D31 -1.31926 0.00000 0.00001 -0.00000 0.00000 -1.31925 D32 -2.62473 -0.00000 0.00000 -0.00000 0.00000 -2.62473 D33 -3.00036 0.00000 0.00000 -0.00000 0.00000 -3.00036 D34 0.79037 0.00000 0.00001 -0.00000 0.00000 0.79037 D35 -0.51510 -0.00000 0.00000 -0.00000 0.00000 -0.51510 D36 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0.02164 -0.00000 -0.00000 0.00000 -0.00000 0.02164 D91 0.00882 0.00000 -0.00000 0.00000 0.00000 0.00882 D92 -3.12035 -0.00000 -0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 0.00000 -0.00000 0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 -0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 0.00000 0.00000 3.12459 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 -0.00000 0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 -0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 -0.00000 0.00000 0.00155 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 0.000022 0.000004 NO Predicted change in Energy=-2.824688D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702883 5.253423 7.299986 2 9 0 -1.095075 8.018774 3.886661 3 9 0 3.921151 9.708285 4.018126 4 8 0 3.114596 5.637899 4.848975 5 1 0 3.291240 5.419318 3.912287 6 7 0 5.238993 7.464272 0.932067 7 7 0 4.373478 6.037468 2.444566 8 7 0 4.968082 7.082784 3.068144 9 7 0 2.058796 7.509272 8.470582 10 7 0 -0.511722 9.399505 15.388680 11 6 0 4.559877 6.315727 1.166688 12 6 0 5.473091 7.920340 2.151336 13 6 0 4.956318 7.167506 4.518553 14 6 0 3.554949 6.926145 5.049149 15 6 0 2.442641 8.032171 4.944387 16 6 0 1.083258 7.559962 4.602644 17 6 0 0.139094 8.436384 4.210764 18 6 0 0.379447 9.855985 4.369471 19 6 0 1.668207 10.259573 4.336120 20 6 0 2.682305 9.397535 4.456970 21 6 0 3.103883 7.548832 6.300881 22 6 0 2.323022 6.880682 7.361968 23 6 0 1.047578 5.474335 8.868862 24 6 0 1.335560 6.724873 9.341058 25 6 0 0.939870 7.282834 10.648889 26 6 0 0.403881 6.470877 11.656256 27 6 0 0.026677 7.010267 12.875426 28 6 0 0.187872 8.381327 13.106346 29 6 0 0.728854 9.202114 12.110855 30 6 0 1.100482 8.651706 10.894270 31 6 0 -0.199022 8.944594 14.368637 32 1 0 4.193066 5.666415 0.385211 33 1 0 5.989590 8.831729 2.412209 34 1 0 0.852068 6.506208 4.686084 35 1 0 -0.453320 10.488408 4.671852 36 1 0 3.744884 8.323844 6.708297 37 1 0 0.485862 4.683653 9.344122 38 1 0 0.287511 5.404401 11.498600 39 1 0 -0.386095 6.374512 13.650274 40 1 0 0.854298 10.263549 12.292007 41 1 0 1.519922 9.281017 10.118611 42 1 0 5.344815 8.140567 4.805505 43 1 0 5.602131 6.386925 4.928625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208312 0.000000 3 F 5.961301 5.294738 0.000000 4 O 2.854507 4.931120 4.231889 0.000000 5 H 3.745251 5.098783 4.336269 0.977940 0.000000 6 N 7.611986 7.011242 4.036838 4.815690 4.105763 7 N 5.596598 5.992518 4.019402 2.743287 1.925500 8 N 5.649475 6.189339 2.981909 2.948637 2.508285 9 N 2.566286 5.587381 5.303620 4.211032 5.163805 10 N 9.355289 11.599274 12.207997 11.763726 12.728394 11 C 6.848960 6.502085 4.477513 4.013418 3.154568 12 C 6.916322 6.794250 3.014991 4.248446 3.757197 13 C 4.688808 6.143557 2.788827 2.416777 2.489217 14 C 3.360717 4.916090 2.989551 1.376067 1.905919 15 C 3.717194 3.692479 2.419361 2.488607 2.934681 16 C 3.602736 2.338435 3.607020 2.807371 3.151846 17 C 4.703187 1.342615 3.994846 4.134300 4.373534 18 C 5.614532 2.404717 3.562152 5.050070 5.326497 19 C 5.817838 3.585934 2.341110 4.869798 5.122689 20 C 5.120124 4.061383 1.350514 3.804656 4.061243 21 C 2.868783 4.866267 3.246865 2.399960 3.205513 22 C 1.742523 5.005637 4.661613 2.913113 3.869539 23 C 1.714526 5.990614 7.050773 4.523142 5.441019 24 C 2.542846 6.110042 6.627189 4.952302 5.916140 25 C 3.989467 7.100023 7.664063 6.408919 7.374513 26 C 4.706027 8.062845 9.010718 7.374341 8.331368 27 C 6.081258 9.114457 10.044800 8.708763 9.670903 28 C 6.767042 9.315578 9.914330 9.180212 10.145695 29 C 6.299631 8.506726 8.714312 8.433878 9.385728 30 C 4.982980 7.370729 7.506922 7.048778 7.999740 31 C 8.198037 10.560865 11.166562 10.608405 11.573451 32 H 7.361092 6.764479 5.441390 4.592287 3.648919 33 H 7.420950 7.281990 2.761478 4.940037 4.601725 34 H 3.020901 2.591968 4.485391 2.428894 2.780225 35 H 6.241904 2.669731 4.491320 6.024021 6.347783 36 H 3.734615 5.610695 3.030638 3.326957 4.057060 37 H 2.446277 6.588344 8.087915 5.294070 6.157612 38 H 4.433332 8.166278 9.363986 7.229415 8.159335 39 H 6.778409 9.926449 11.065473 9.500542 10.452923 40 H 7.123323 8.915656 8.841437 9.050100 9.981231 41 H 4.919312 6.875221 6.569960 6.601844 7.521220 42 H 5.274628 6.506250 2.259319 3.352478 3.524231 43 H 4.702373 6.971455 3.832249 2.599079 2.703594 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181986 6.620939 6.150786 0.000000 10 N 15.678314 14.237927 13.681778 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410901 12 C 1.322655 2.200078 1.340549 7.194391 14.602506 13 C 3.609829 2.432717 1.452929 4.912328 12.370971 14 C 4.480620 2.871165 2.438413 3.779513 11.382496 15 C 4.923495 3.735783 3.286255 3.585361 10.939887 16 C 5.545487 4.219103 4.204074 3.989385 11.057417 17 C 6.140344 5.177283 5.143630 4.763490 11.238193 18 C 6.414921 5.851377 5.517215 5.014617 11.064607 19 C 5.670255 5.359350 4.752780 4.981013 11.298270 20 C 4.764358 4.266133 3.537186 4.479217 11.388770 21 C 5.778409 4.332119 3.760721 2.408605 9.954179 22 C 7.084285 5.394091 5.047188 1.301525 8.877407 23 C 9.193505 7.256053 7.183717 2.306981 7.768295 24 C 9.300249 7.567237 7.257600 1.376982 6.865846 25 C 10.626947 8.980619 8.586862 2.459327 5.390087 26 C 11.805651 10.039959 9.744846 3.737048 4.831788 27 C 13.039103 11.342128 10.982055 4.876594 3.509242 28 C 13.212415 11.691301 11.193843 5.074559 2.595220 29 C 12.178948 10.804416 10.209468 4.229190 3.510289 30 C 10.852777 9.431025 8.869503 2.845660 4.833025 31 C 14.570682 13.097427 12.564491 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562970 16.160912 33 H 2.150385 3.228120 2.128976 7.341929 14.525090 34 H 5.852832 4.200529 4.460015 4.096920 11.170347 35 H 7.452102 6.933228 6.600133 5.442089 10.772165 36 H 6.027940 4.878734 4.035735 2.571394 9.727527 37 H 10.054192 8.034317 8.076758 3.349824 7.731178 38 H 11.849551 9.953463 9.787609 4.091066 5.633148 39 H 13.949265 12.179287 11.880671 5.839040 3.491191 40 H 12.494388 11.279028 10.588679 4.862113 3.493132 41 H 10.075944 8.806495 8.150528 2.479004 5.649358 42 H 3.933459 3.307651 2.068636 4.962786 12.160902 43 H 4.155120 2.793252 2.085096 5.134233 12.484694 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056599 3.614556 1.517768 0.000000 15 C 4.658313 4.122774 2.692127 1.572099 0.000000 16 C 5.043887 5.040775 3.893800 2.590433 1.479085 17 C 5.771214 5.740998 4.991035 3.827764 2.451106 18 C 6.345647 5.883200 5.310168 4.373755 2.813111 19 C 5.827605 4.972165 4.517281 3.896145 2.435376 20 C 4.883522 3.909801 3.185586 2.686997 1.469433 21 C 5.477263 4.792691 2.598772 1.469024 1.584592 22 C 6.610914 6.176934 3.886067 2.620847 2.680473 23 C 8.506919 8.407929 6.088535 4.794254 4.887764 24 C 8.796815 8.380955 6.046682 4.835978 4.718620 25 C 10.195680 9.652197 7.329813 6.190553 5.946526 26 C 11.283946 10.869285 8.494514 7.334192 7.186332 27 C 12.574850 12.062246 9.703783 8.585243 8.353596 28 C 12.881637 12.172030 9.897556 8.852863 8.474873 29 C 11.949175 11.105978 8.924916 7.939429 7.460838 30 C 10.585370 9.802729 7.597373 6.570190 6.130768 31 C 14.277588 13.508679 11.258762 10.247892 9.829923 32 H 1.080214 3.136533 4.463221 4.873031 5.426497 33 H 3.150503 1.079563 2.876452 4.063518 4.430809 34 H 5.115689 5.456974 4.160558 2.759299 2.219280 35 H 7.404701 6.933276 6.349494 5.375713 3.807095 36 H 5.950310 4.890339 2.756750 2.177707 2.211852 37 H 9.280716 9.331922 7.031402 5.735404 5.865085 38 H 11.217488 10.981417 8.580637 7.388320 7.382917 39 H 13.427808 12.997893 10.609361 9.477103 9.302798 40 H 12.372928 11.386706 9.318725 8.419666 7.841518 41 H 9.908138 8.997581 6.901912 5.948630 5.402186 42 H 4.145740 2.666378 1.086333 2.176649 2.907516 43 H 3.904297 3.175114 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639518 3.734476 4.059045 3.642742 2.644889 22 C 3.100372 4.137612 4.645961 4.582733 3.860395 23 C 4.748866 5.594368 6.315835 6.620380 6.126061 24 C 4.818049 5.539018 5.952704 6.136299 5.728102 25 C 6.054291 6.589489 6.809278 7.017300 6.771107 26 C 7.169457 7.705108 8.034724 8.338893 8.098535 27 C 8.358078 8.781960 8.976293 9.282907 9.144496 28 C 8.590071 8.895887 8.862523 9.090439 9.059061 29 C 7.693862 7.958995 7.776803 7.902349 7.901653 30 C 6.385668 6.755729 6.674067 6.776199 6.670626 31 C 9.946661 10.176197 10.057265 10.289174 10.331908 32 H 5.571638 6.224328 6.926074 6.563664 5.725633 33 H 5.521548 6.133466 6.029401 4.941105 3.929290 34 H 1.082038 2.111833 3.397737 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478727 4.387716 4.375354 3.699575 2.711155 37 H 5.577782 6.368250 7.177151 7.587418 7.136477 38 H 7.268691 7.894777 8.405328 8.762427 8.441843 39 H 9.242506 9.676337 9.941832 10.298899 10.152369 40 H 8.154025 8.316041 7.947212 7.997412 8.091933 41 H 5.794704 6.125581 5.889302 5.866580 5.780907 42 H 4.305708 5.247928 5.271400 4.269421 2.964862 43 H 4.680009 5.878807 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093607 4.721436 3.029358 2.508522 1.400482 27 C 7.279004 5.973962 4.410655 3.779733 2.421918 28 C 7.450539 6.309413 5.210179 4.270647 2.794868 29 C 6.490756 5.521082 4.950600 3.765181 2.421881 30 C 5.131196 4.136217 3.768390 2.486044 1.399935 31 C 8.828704 7.727474 6.621498 5.706019 4.230254 32 H 6.302774 7.324386 9.050045 9.460067 10.887569 33 H 5.009481 6.461456 8.796815 8.608588 9.784766 34 H 2.960626 3.076409 4.312612 4.685121 6.013809 35 H 4.893724 5.287768 6.708839 6.258256 6.923991 36 H 1.085133 2.128777 4.479197 3.910624 4.947733 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288626 4.840912 2.738268 2.738072 2.162428 39 H 8.220253 6.865735 5.072242 4.653622 3.404636 40 H 6.951540 6.156803 5.889979 4.632703 3.404676 41 H 4.481569 3.742413 4.034328 2.678142 2.147181 42 H 2.758273 4.153798 6.487365 6.216876 7.367793 43 H 3.078044 4.113090 6.091161 6.147146 7.433757 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918118 13.235188 13.610276 12.727634 11.354133 33 H 11.055595 12.180024 12.174867 11.039759 9.791892 34 H 6.984657 8.246252 8.652055 7.900020 6.573161 35 H 8.102916 8.923368 8.717317 7.641392 6.671301 36 H 6.251247 7.320111 7.320565 6.249434 4.962128 37 H 2.923501 4.253715 5.283552 5.303805 4.304203 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145006 1.083332 42 H 8.610080 9.730560 9.775274 8.706441 7.439669 43 H 8.502345 9.727584 10.008345 9.124612 7.809161 31 32 33 34 35 31 C 0.000000 32 H 15.019090 0.000000 33 H 13.463574 4.165985 0.000000 34 H 10.040037 5.510446 6.080517 0.000000 35 H 9.822203 7.950837 7.025786 4.190723 0.000000 36 H 8.638317 6.873442 4.873708 3.970079 5.143672 37 H 6.623476 9.745320 9.774916 5.015290 7.510483 38 H 4.583317 11.782589 11.261562 6.924094 8.544030 39 H 2.675138 14.051050 13.152239 9.050254 9.876271 40 H 2.676101 13.192907 11.226386 8.483377 7.734804 41 H 4.596811 10.721479 8.920114 6.136606 5.917657 42 H 11.083053 5.194896 2.573190 4.782275 6.256884 43 H 11.371406 4.811154 3.529808 4.757746 7.318236 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589656 2.280482 0.000000 39 H 8.309990 4.707681 2.454499 0.000000 40 H 6.579951 6.321473 4.956013 4.302101 0.000000 41 H 4.182926 4.775444 4.295504 4.955130 2.476303 42 H 2.492787 7.493912 8.823856 10.686076 8.984403 43 H 3.219978 6.969502 8.507356 10.579517 9.580685 41 42 43 41 H 0.000000 42 H 6.645263 0.000000 43 H 7.209449 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251299 0.0642733 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1512379280 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1171121350 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000003 -0.000007 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1806 1313. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3427 2684. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001757 -0.000000282 0.000000183 2 9 -0.000000132 -0.000002563 -0.000000184 3 9 -0.000001443 0.000001095 -0.000000044 4 8 0.000001585 0.000000580 0.000000155 5 1 0.000001733 0.000000633 0.000000231 6 7 0.000000405 0.000001875 0.000000246 7 7 0.000001301 0.000001288 0.000000178 8 7 0.000000631 0.000001836 0.000000249 9 7 -0.000000041 0.000000093 -0.000000134 10 7 -0.000001837 -0.000001345 -0.000000154 11 6 0.000001243 0.000001415 0.000000207 12 6 0.000000020 0.000002112 0.000000002 13 6 0.000000445 0.000001932 0.000000195 14 6 0.000000495 0.000000722 0.000000143 15 6 -0.000000134 0.000000269 0.000000008 16 6 0.000000165 -0.000000937 -0.000000052 17 6 -0.000000579 -0.000001809 -0.000000169 18 6 -0.000001497 -0.000001387 -0.000000228 19 6 -0.000001669 -0.000000592 -0.000000185 20 6 -0.000001317 0.000000195 -0.000000151 21 6 0.000000072 0.000000702 -0.000000023 22 6 0.000000502 0.000000127 0.000000014 23 6 0.000001482 -0.000000729 0.000000049 24 6 0.000000447 -0.000000528 0.000000079 25 6 0.000000048 -0.000000640 -0.000000046 26 6 0.000000577 -0.000001010 0.000000046 27 6 0.000000161 -0.000000982 0.000000015 28 6 -0.000000961 -0.000000994 -0.000000024 29 6 -0.000001595 -0.000000789 -0.000000057 30 6 -0.000001010 -0.000000458 -0.000000089 31 6 -0.000001244 -0.000001447 -0.000000629 32 1 0.000001743 0.000001071 0.000000251 33 1 -0.000000665 0.000002497 0.000000143 34 1 0.000000907 -0.000001097 0.000000004 35 1 -0.000002051 -0.000002064 -0.000000304 36 1 -0.000000541 0.000001117 0.000000061 37 1 0.000002023 -0.000001077 0.000000123 38 1 0.000001417 -0.000001097 0.000000057 39 1 0.000000596 -0.000001433 -0.000000081 40 1 -0.000002295 -0.000000632 -0.000000292 41 1 -0.000001442 -0.000000252 -0.000000178 42 1 -0.000000299 0.000002198 0.000000128 43 1 0.000000997 0.000002387 0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002563 RMS 0.000001015 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 0.000000081 Search for a local minimum. Step number 31 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 31 DE= -5.91D-12 DEPred=-2.82D-11 R= 2.09D-01 Trust test= 2.09D-01 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00184 0.00248 0.00515 0.00951 0.01111 Eigenvalues --- 0.01218 0.01493 0.01560 0.01609 0.01795 Eigenvalues --- 0.01861 0.01887 0.01908 0.02020 0.02096 Eigenvalues --- 0.02099 0.02146 0.02152 0.02161 0.02189 Eigenvalues --- 0.02198 0.02213 0.02224 0.02231 0.02360 Eigenvalues --- 0.02448 0.02487 0.02520 0.02540 0.02594 Eigenvalues --- 0.02819 0.03272 0.04312 0.04811 0.05061 Eigenvalues --- 0.05402 0.05798 0.06348 0.06568 0.06657 Eigenvalues --- 0.07895 0.08095 0.09187 0.09916 0.12084 Eigenvalues --- 0.12970 0.15143 0.15828 0.15845 0.15951 Eigenvalues --- 0.15979 0.16000 0.16005 0.16007 0.16097 Eigenvalues --- 0.16565 0.17625 0.18412 0.20569 0.20711 Eigenvalues --- 0.21984 0.22206 0.22775 0.22922 0.23754 Eigenvalues --- 0.23940 0.24146 0.24440 0.24540 0.24887 Eigenvalues --- 0.24998 0.25097 0.25357 0.25942 0.27517 Eigenvalues --- 0.28945 0.29866 0.30363 0.31015 0.32358 Eigenvalues --- 0.33247 0.33635 0.34402 0.34712 0.34988 Eigenvalues --- 0.35079 0.35108 0.35259 0.35362 0.35401 Eigenvalues --- 0.35431 0.35450 0.35573 0.35747 0.35836 Eigenvalues --- 0.35988 0.36018 0.36821 0.40167 0.40289 Eigenvalues --- 0.42029 0.42541 0.43907 0.45813 0.46337 Eigenvalues --- 0.46621 0.47816 0.48198 0.48803 0.50065 Eigenvalues --- 0.50360 0.50952 0.51214 0.52419 0.53205 Eigenvalues --- 0.54859 0.56259 0.56818 0.57914 0.60292 Eigenvalues --- 0.64359 0.68684 1.28431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-1.56969836D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83580268D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79507 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99445 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 -0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 0.00000 0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 -0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 -0.00000 0.00000 0.00000 0.00000 2.79148 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86584 0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 -0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 -0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 -0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 -0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 -0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 -0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 -0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 -0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 -0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 0.00000 0.00000 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2.19279 -0.00000 0.00000 -0.00000 -0.00000 2.19278 A45 2.02782 0.00000 0.00000 0.00000 0.00000 2.02782 A46 2.13211 0.00000 0.00000 -0.00000 -0.00000 2.13210 A47 1.92843 -0.00000 0.00000 0.00000 0.00000 1.92843 A48 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A49 1.99223 -0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19564 -0.00000 0.00000 -0.00000 -0.00000 2.19564 A51 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A52 1.93193 -0.00000 0.00000 -0.00000 -0.00000 1.93193 A53 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99686 -0.00000 0.00000 0.00000 0.00000 1.99686 A56 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A57 2.20841 -0.00000 0.00000 -0.00000 -0.00000 2.20841 A58 2.11860 -0.00000 0.00000 -0.00000 -0.00000 2.11860 A59 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A60 2.07686 -0.00000 0.00000 0.00000 0.00000 2.07686 A61 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A62 2.10217 -0.00000 0.00000 -0.00000 -0.00000 2.10217 A63 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A64 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 -0.00000 0.00000 0.00000 0.00000 2.09943 A66 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A67 2.09649 0.00000 0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 -0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A71 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A72 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09956 A73 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A74 2.07937 0.00000 0.00000 -0.00000 -0.00000 2.07937 A75 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A76 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 A77 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D1 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D2 3.13355 -0.00000 0.00000 -0.00001 -0.00001 3.13355 D3 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00837 D4 3.12251 0.00000 0.00000 -0.00000 -0.00000 3.12251 D5 -0.85005 0.00000 0.00000 -0.00001 -0.00001 -0.85006 D6 1.68447 -0.00000 0.00000 -0.00001 -0.00001 1.68446 D7 2.90724 -0.00000 0.00000 -0.00001 -0.00001 2.90723 D8 -0.00806 -0.00000 0.00000 0.00000 0.00000 -0.00806 D9 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D10 0.00716 0.00000 0.00000 -0.00000 -0.00000 0.00716 D11 -3.13134 -0.00000 0.00000 0.00000 0.00000 -3.13134 D12 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D13 3.11911 -0.00000 0.00000 0.00000 0.00000 3.11911 D14 0.00553 0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13676 0.00000 0.00000 0.00000 0.00000 -3.13676 D16 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D17 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13432 D18 -3.12111 0.00000 0.00000 -0.00000 -0.00000 -3.12112 D19 0.01754 0.00000 0.00000 -0.00001 -0.00001 0.01753 D20 -0.84124 0.00000 0.00000 0.00001 0.00001 -0.84122 D21 -2.99320 0.00000 0.00000 0.00002 0.00002 -2.99318 D22 1.21679 0.00000 0.00000 0.00002 0.00002 1.21681 D23 2.27332 0.00000 0.00000 0.00002 0.00002 2.27334 D24 0.12136 0.00000 0.00000 0.00002 0.00002 0.12138 D25 -1.95184 0.00000 0.00000 0.00002 0.00002 -1.95181 D26 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00409 D27 -3.13128 0.00000 0.00000 0.00001 0.00001 -3.13128 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D30 1.17320 0.00000 0.00000 0.00000 0.00000 1.17320 D31 -1.31925 -0.00000 0.00000 -0.00000 -0.00000 -1.31926 D32 -2.62473 0.00000 0.00000 0.00000 0.00000 -2.62473 D33 -3.00036 0.00000 0.00000 0.00000 0.00000 -3.00036 D34 0.79037 -0.00000 0.00000 -0.00000 -0.00000 0.79037 D35 -0.51510 0.00000 0.00000 0.00000 0.00000 -0.51510 D36 -0.90243 0.00000 0.00000 0.00000 0.00000 -0.90243 D37 2.88830 -0.00000 0.00000 -0.00000 -0.00000 2.88830 D38 1.58283 0.00000 0.00000 0.00000 0.00000 1.58283 D39 -0.03395 -0.00000 0.00000 0.00000 0.00000 -0.03395 D40 -2.58420 -0.00000 0.00000 0.00001 0.00001 -2.58419 D41 2.44759 -0.00000 0.00000 0.00001 0.00001 2.44759 D42 -0.10266 -0.00000 0.00000 0.00001 0.00001 -0.10265 D43 0.07933 0.00000 0.00000 -0.00000 -0.00000 0.07933 D44 2.67346 0.00000 0.00000 -0.00000 -0.00000 2.67346 D45 -2.39486 0.00000 0.00000 -0.00000 -0.00000 -2.39486 D46 0.19927 0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89190 -0.00000 0.00000 0.00000 0.00000 -2.89190 D48 0.26651 -0.00000 0.00000 0.00001 0.00001 0.26651 D49 -0.27040 -0.00000 0.00000 -0.00000 -0.00000 -0.27040 D50 2.88801 0.00000 0.00000 0.00000 0.00000 2.88801 D51 2.28729 -0.00000 0.00000 0.00000 0.00000 2.28729 D52 -0.83749 0.00000 0.00000 0.00001 0.00001 -0.83748 D53 0.05086 0.00000 0.00000 -0.00000 -0.00000 0.05086 D54 3.08345 0.00000 0.00000 -0.00000 -0.00000 3.08344 D55 -2.52204 0.00000 0.00000 -0.00000 -0.00000 -2.52204 D56 0.51054 0.00000 0.00000 -0.00000 -0.00000 0.51054 D57 1.21009 0.00000 0.00000 -0.00000 -0.00000 1.21009 D58 -2.04051 0.00000 0.00000 -0.00000 -0.00000 -2.04051 D59 -0.22674 0.00000 0.00000 0.00000 0.00000 -0.22674 D60 -2.56738 0.00000 0.00000 0.00000 0.00000 -2.56738 D61 2.28237 0.00000 0.00000 0.00001 0.00001 2.28238 D62 -0.05827 0.00000 0.00000 0.00001 0.00001 -0.05826 D63 3.13135 0.00000 0.00000 0.00000 0.00000 3.13135 D64 -0.20465 0.00000 0.00000 0.00000 0.00000 -0.20465 D65 -0.02725 -0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 0.00000 0.00000 -0.00000 -0.00000 -2.84012 D68 0.47926 0.00000 0.00000 -0.00000 -0.00000 0.47926 D69 0.49219 0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47161 0.00000 0.00000 0.00000 0.00000 -2.47161 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 0.00000 -0.00000 -0.00000 2.69418 D73 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 D74 -0.25340 -0.00000 0.00000 0.00000 0.00000 -0.25339 D75 -0.06646 0.00000 0.00000 0.00005 0.00005 -0.06641 D76 3.05894 0.00000 0.00000 0.00004 0.00004 3.05898 D77 1.26686 0.00000 0.00000 0.00005 0.00005 1.26690 D78 -1.89094 0.00000 0.00000 0.00004 0.00004 -1.89090 D79 -2.68232 0.00000 0.00000 0.00005 0.00005 -2.68227 D80 0.44308 0.00000 0.00000 0.00004 0.00004 0.44312 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D83 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12162 D84 0.00999 -0.00000 0.00000 0.00000 0.00000 0.00999 D85 -2.95341 0.00000 0.00000 0.00002 0.00002 -2.95339 D86 0.18858 0.00000 0.00000 0.00002 0.00002 0.18861 D87 0.19858 0.00000 0.00000 0.00002 0.00002 0.19860 D88 -2.94261 0.00000 0.00000 0.00003 0.00003 -2.94259 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02164 0.00000 0.00000 0.00000 0.00000 0.02165 D91 0.00882 -0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12035 0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12459 0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-4.627601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702948 5.253394 7.300009 2 9 0 -1.095075 8.018824 3.886733 3 9 0 3.921176 9.708271 4.018126 4 8 0 3.114585 5.637893 4.848965 5 1 0 3.291208 5.419321 3.912270 6 7 0 5.238977 7.464272 0.932049 7 7 0 4.373429 6.037480 2.444540 8 7 0 4.968067 7.082773 3.068124 9 7 0 2.058807 7.509265 8.470580 10 7 0 -0.511808 9.399528 15.388634 11 6 0 4.559830 6.315744 1.166663 12 6 0 5.473096 7.920322 2.151320 13 6 0 4.956319 7.167482 4.518534 14 6 0 3.554954 6.926133 5.049144 15 6 0 2.442658 8.032173 4.944405 16 6 0 1.083264 7.559982 4.602681 17 6 0 0.139105 8.436417 4.210818 18 6 0 0.379479 9.856015 4.369524 19 6 0 1.668244 10.259586 4.336154 20 6 0 2.682332 9.397536 4.456987 21 6 0 3.103911 7.548816 6.300886 22 6 0 2.323053 6.880666 7.361975 23 6 0 1.047634 5.474310 8.868881 24 6 0 1.335585 6.724861 9.341062 25 6 0 0.939874 7.282830 10.648883 26 6 0 0.403924 6.470868 11.656268 27 6 0 0.026698 7.010265 12.875428 28 6 0 0.187830 8.381337 13.106320 29 6 0 0.728773 9.202128 12.110812 30 6 0 1.100425 8.651713 10.894237 31 6 0 -0.199088 8.944612 14.368600 32 1 0 4.192995 5.666451 0.385183 33 1 0 5.989622 8.831694 2.412198 34 1 0 0.852061 6.506232 4.686125 35 1 0 -0.453275 10.488449 4.671920 36 1 0 3.744926 8.323817 6.708300 37 1 0 0.485931 4.683621 9.344148 38 1 0 0.287604 5.404383 11.498633 39 1 0 -0.386042 6.374507 13.650290 40 1 0 0.854168 10.263573 12.291942 41 1 0 1.519834 9.281027 10.118564 42 1 0 5.344831 8.140536 4.805490 43 1 0 5.602128 6.386890 4.928592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208358 0.000000 3 F 5.961310 5.294739 0.000000 4 O 2.854501 4.931121 4.231885 0.000000 5 H 3.745248 5.098778 4.336260 0.977940 0.000000 6 N 7.611991 7.011270 4.036831 4.815697 4.105770 7 N 5.596592 5.992510 4.019380 2.743286 1.925501 8 N 5.649467 6.189346 2.981899 2.948638 2.508289 9 N 2.566286 5.587331 5.303620 4.211033 5.163804 10 N 9.355289 11.599149 12.207994 11.763726 12.728390 11 C 6.848963 6.502092 4.477494 4.013422 3.154573 12 C 6.916323 6.794279 3.014992 4.248452 3.757204 13 C 4.688791 6.143560 2.788824 2.416777 2.489220 14 C 3.360711 4.916090 2.989549 1.376067 1.905919 15 C 3.717211 3.692479 2.419361 2.488608 2.934678 16 C 3.602768 2.338435 3.607020 2.807373 3.151843 17 C 4.703228 1.342615 3.994847 4.134301 4.373529 18 C 5.614573 2.404717 3.562152 5.050071 5.326490 19 C 5.817869 3.585934 2.341109 4.869797 5.122680 20 C 5.120145 4.061384 1.350514 3.804655 4.061236 21 C 2.868782 4.866264 3.246868 2.399962 3.205513 22 C 1.742522 5.005627 4.661616 2.913113 3.869537 23 C 1.714526 5.990622 7.050780 4.523138 5.441015 24 C 2.542846 6.110004 6.627191 4.952301 5.916137 25 C 3.989467 7.099956 7.664063 6.408919 7.374510 26 C 4.706028 8.062806 9.010719 7.374341 8.331367 27 C 6.081258 9.114395 10.044799 8.708764 9.670901 28 C 6.767042 9.315473 9.914328 9.180212 10.145691 29 C 6.299630 8.506592 8.714309 8.433878 9.385723 30 C 4.982979 7.370609 7.506920 7.048778 7.999734 31 C 8.198036 10.560748 11.166559 10.608406 11.573447 32 H 7.361099 6.764480 5.441367 4.592290 3.648923 33 H 7.420950 7.282028 2.761496 4.940044 4.601733 34 H 3.020928 2.591968 4.485392 2.428898 2.780228 35 H 6.241951 2.669732 4.491319 6.024023 6.347777 36 H 3.734608 5.610692 3.030645 3.326958 4.057061 37 H 2.446277 6.588363 8.087924 5.294065 6.157607 38 H 4.433333 8.166279 9.363988 7.229415 8.159336 39 H 6.778410 9.926406 11.065473 9.500543 10.452923 40 H 7.123322 8.915491 8.841432 9.050100 9.981225 41 H 4.919310 6.875073 6.569956 6.601843 7.521212 42 H 5.274611 6.506252 2.259320 3.352478 3.524233 43 H 4.702344 6.971457 3.832247 2.599079 2.703600 6 7 8 9 10 6 N 0.000000 7 N 2.252230 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181990 6.620935 6.150790 0.000000 10 N 15.678317 14.237924 13.681789 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410896 12 C 1.322655 2.200077 1.340549 7.194399 14.602521 13 C 3.609828 2.432718 1.452929 4.912337 12.370995 14 C 4.480625 2.871161 2.438414 3.779514 11.382500 15 C 4.923507 3.735774 3.286256 3.585343 10.939856 16 C 5.545508 4.219096 4.204080 3.989348 11.057349 17 C 6.140365 5.177271 5.143634 4.763449 11.238099 18 C 6.414935 5.851360 5.517214 5.014583 11.064519 19 C 5.670260 5.359329 4.752775 4.980992 11.298215 20 C 4.764361 4.266114 3.537181 4.479205 11.388742 21 C 5.778414 4.332114 3.760720 2.408606 9.954182 22 C 7.084290 5.394087 5.047187 1.301525 8.877407 23 C 9.193510 7.256048 7.183713 2.306981 7.768293 24 C 9.300253 7.567233 7.257602 1.376982 6.865845 25 C 10.626951 8.980615 8.586866 2.459327 5.390087 26 C 11.805655 10.039957 9.744847 3.737047 4.831788 27 C 13.039106 11.342125 10.982058 4.876593 3.509241 28 C 13.212418 11.691299 11.193851 5.074559 2.595220 29 C 12.178951 10.804413 10.209480 4.229192 3.510289 30 C 10.852780 9.431021 8.869513 2.845663 4.833025 31 C 14.570685 13.097424 12.564501 6.476492 1.159833 32 H 2.150652 2.100279 3.131275 8.562965 16.160897 33 H 2.150385 3.228120 2.128976 7.341942 14.525114 34 H 5.852860 4.200532 4.460026 4.096878 11.170273 35 H 7.452115 6.933211 6.600131 5.442050 10.772054 36 H 6.027942 4.878730 4.035733 2.571405 9.727546 37 H 10.054197 8.034311 8.076753 3.349824 7.731176 38 H 11.849555 9.953461 9.787605 4.091063 5.633148 39 H 13.949269 12.179285 11.880672 5.839038 3.491190 40 H 12.494391 11.279024 10.588695 4.862116 3.493132 41 H 10.075946 8.806489 8.150542 2.479009 5.649358 42 H 3.933457 3.307650 2.068635 4.962796 12.160931 43 H 4.155116 2.793260 2.085097 5.134251 12.484738 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537229 0.000000 14 C 4.056600 3.614562 1.517768 0.000000 15 C 4.658313 4.122789 2.692127 1.572100 0.000000 16 C 5.043893 5.040797 3.893802 2.590434 1.479085 17 C 5.771216 5.741022 4.991036 3.827764 2.451106 18 C 6.345641 5.883219 5.310168 4.373755 2.813111 19 C 5.827592 4.972178 4.517279 3.896144 2.435376 20 C 4.883510 3.909811 3.185584 2.686996 1.469434 21 C 5.477263 4.792697 2.598770 1.469024 1.584591 22 C 6.610915 6.176939 3.886066 2.620847 2.680469 23 C 8.506921 8.407932 6.088528 4.794251 4.887768 24 C 8.796814 8.380962 6.046686 4.835978 4.718609 25 C 10.195677 9.652206 7.329824 6.190554 5.946507 26 C 11.283946 10.869290 8.494517 7.334191 7.186321 27 C 12.574849 12.062253 9.703791 8.585243 8.353579 28 C 12.881633 12.172041 9.897576 8.852866 8.474846 29 C 11.949168 11.105994 8.924943 7.939434 7.460803 30 C 10.585364 9.802743 7.597397 6.570194 6.130735 31 C 14.277583 13.508692 11.258783 10.247895 9.829893 32 H 1.080214 3.136533 4.463222 4.873031 5.426494 33 H 3.150503 1.079563 2.876451 4.063527 4.430830 34 H 5.115706 5.457000 4.160562 2.759300 2.219281 35 H 7.404695 6.933294 6.349493 5.375713 3.807094 36 H 5.950308 4.890341 2.756748 2.177708 2.211850 37 H 9.280718 9.331924 7.031392 5.735401 5.865093 38 H 11.217491 10.981418 8.580629 7.388316 7.382916 39 H 13.427809 12.997898 10.609364 9.477102 9.302786 40 H 12.372918 11.386726 9.318760 8.419672 7.841476 41 H 9.908129 8.997598 6.901945 5.948636 5.402144 42 H 4.145739 2.666376 1.086333 2.176649 2.907515 43 H 3.904300 3.175107 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448525 0.000000 19 C 2.775085 2.382838 1.350888 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639515 3.734474 4.059046 3.642744 2.644892 22 C 3.100363 4.137606 4.645960 4.582736 3.860397 23 C 4.748870 5.594378 6.315852 6.620396 6.126072 24 C 4.818023 5.538989 5.952685 6.136290 5.728098 25 C 6.054249 6.589438 6.809235 7.017276 6.771095 26 C 7.169433 7.705080 8.034704 8.338883 8.098529 27 C 8.358042 8.781915 8.976255 9.282886 9.144485 28 C 8.590012 8.895807 8.862450 9.090394 9.059038 29 C 7.693786 7.958890 7.776704 7.902287 7.901621 30 C 6.385597 6.755633 6.673978 6.776144 6.670597 31 C 9.946597 10.176108 10.057182 10.289123 10.331882 32 H 5.571641 6.224325 6.926061 6.563644 5.725617 33 H 5.521577 6.133500 6.029433 4.941132 3.929313 34 H 1.082038 2.111833 3.397737 3.856981 3.429583 35 H 3.307819 2.185031 1.088529 2.160083 3.326909 36 H 3.478724 4.387715 4.375356 3.699579 2.711159 37 H 5.577792 6.368269 7.177177 7.587440 7.136491 38 H 7.268689 7.894779 8.405336 8.762435 8.441846 39 H 9.242480 9.676306 9.941808 10.298887 10.152362 40 H 8.153933 8.315912 7.947084 7.997331 8.091892 41 H 5.794615 6.125459 5.889184 5.866505 5.780868 42 H 4.305709 5.247929 5.271399 4.269419 2.964861 43 H 4.680010 5.878808 6.294716 5.551955 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864041 3.588689 2.539835 1.475911 0.000000 26 C 6.093606 4.721435 3.029359 2.508522 1.400482 27 C 7.279004 5.973961 4.410656 3.779733 2.421917 28 C 7.450541 6.309413 5.210178 4.270646 2.794868 29 C 6.490760 5.521084 4.950598 3.765181 2.421881 30 C 5.131200 4.136218 3.768388 2.486044 1.399935 31 C 8.828707 7.727474 6.621496 5.706019 4.230254 32 H 6.302773 7.324386 9.050047 9.460064 10.887563 33 H 5.009490 6.461465 8.796820 8.608599 9.784780 34 H 2.960619 3.076393 4.312605 4.685086 6.013759 35 H 4.893725 5.287768 6.708860 6.258235 6.923941 36 H 1.085133 2.128779 4.479196 3.910630 4.947744 37 H 4.931998 3.482963 1.080081 2.211013 2.943515 38 H 6.288622 4.840910 2.738271 2.738072 2.162428 39 H 8.220251 6.865734 5.072243 4.653621 3.404636 40 H 6.951547 6.156806 5.889976 4.632703 3.404676 41 H 4.481576 3.742416 4.034325 2.678142 2.147181 42 H 2.758271 4.153797 6.487358 6.216881 7.367805 43 H 3.078043 4.113089 6.091150 6.147155 7.433778 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918117 13.235184 13.610264 12.727617 11.354118 33 H 11.055603 12.180035 12.174886 11.039785 9.791916 34 H 6.984624 8.246209 8.651989 7.899939 6.573083 35 H 8.102893 8.923323 8.717227 7.641268 6.671193 36 H 6.251249 7.320117 7.320581 6.249460 4.962154 37 H 2.923504 4.253717 5.283550 5.303801 4.304200 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156988 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084066 2.147630 41 H 3.392165 3.871191 3.392693 2.145007 1.083332 42 H 8.610082 9.730568 9.775297 8.706475 7.439699 43 H 8.502353 9.727601 10.008381 9.124661 7.809205 31 32 33 34 35 31 C 0.000000 32 H 15.019077 0.000000 33 H 13.463596 4.165985 0.000000 34 H 10.039966 5.510461 6.080547 0.000000 35 H 9.822100 7.950824 7.025817 4.190722 0.000000 36 H 8.638335 6.873440 4.873714 3.970073 5.143673 37 H 6.623474 9.745323 9.774919 5.015290 7.510516 38 H 4.583317 11.782595 11.261562 6.924085 8.544041 39 H 2.675138 14.051050 13.152246 9.050221 9.876243 40 H 2.676101 13.192885 11.226420 8.483282 7.734644 41 H 4.596811 10.721458 8.920145 6.136514 5.917514 42 H 11.083079 5.194895 2.573189 4.782278 6.256882 43 H 11.371447 4.811160 3.529796 4.757749 7.318236 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589649 2.280491 0.000000 39 H 8.309991 4.707685 2.454500 0.000000 40 H 6.579984 6.321468 4.956013 4.302101 0.000000 41 H 4.182964 4.775439 4.295504 4.955130 2.476303 42 H 2.492784 7.493903 8.823845 10.686078 8.984448 43 H 3.219976 6.969485 8.507345 10.579526 9.580747 41 42 43 41 H 0.000000 42 H 6.645305 0.000000 43 H 7.209505 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251313 0.0642735 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1521085034 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1179826896 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000015 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2861 1721. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1775 1281. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001590 -0.000000412 0.000000145 2 9 -0.000000056 -0.000002526 -0.000000175 3 9 -0.000001262 0.000001111 -0.000000195 4 8 0.000001510 0.000000660 -0.000000076 5 1 0.000001767 0.000000697 0.000000461 6 7 0.000000658 0.000002002 0.000000153 7 7 0.000001319 0.000001207 0.000000196 8 7 0.000000854 0.000001862 0.000000231 9 7 0.000000099 0.000000129 0.000000114 10 7 -0.000001769 -0.000001342 -0.000000153 11 6 0.000001153 0.000001400 0.000000354 12 6 -0.000000312 0.000002209 -0.000000206 13 6 0.000000508 0.000001964 0.000000075 14 6 0.000000476 0.000000781 0.000000342 15 6 -0.000000199 -0.000000012 -0.000000344 16 6 0.000000148 -0.000000819 -0.000000026 17 6 -0.000000659 -0.000001984 -0.000000185 18 6 -0.000001596 -0.000001266 -0.000000303 19 6 -0.000001833 -0.000000297 -0.000000291 20 6 -0.000001277 -0.000000143 0.000000369 21 6 0.000000178 0.000000834 -0.000000032 22 6 0.000000474 0.000000158 0.000000100 23 6 0.000001365 -0.000000743 -0.000000023 24 6 0.000000571 -0.000000462 0.000000053 25 6 -0.000000057 -0.000000689 -0.000000109 26 6 0.000000610 -0.000001129 -0.000000035 27 6 -0.000000041 -0.000001347 0.000000007 28 6 -0.000000870 -0.000001004 -0.000000154 29 6 -0.000001298 -0.000000518 -0.000000284 30 6 -0.000001036 -0.000000430 -0.000000129 31 6 -0.000001419 -0.000001342 -0.000000287 32 1 0.000001765 0.000001057 0.000000313 33 1 -0.000000661 0.000002400 0.000000192 34 1 0.000000976 -0.000001107 -0.000000001 35 1 -0.000002032 -0.000002167 -0.000000328 36 1 -0.000000552 0.000001038 0.000000071 37 1 0.000002015 -0.000000998 0.000000102 38 1 0.000001350 -0.000000998 0.000000050 39 1 0.000000535 -0.000001414 -0.000000102 40 1 -0.000002201 -0.000000639 -0.000000237 41 1 -0.000001378 -0.000000287 -0.000000081 42 1 -0.000000285 0.000002128 0.000000158 43 1 0.000000871 0.000002441 0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002526 RMS 0.000001014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000085 Search for a local minimum. Step number 32 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 DE= 2.68D-11 DEPred=-4.63D-11 R=-5.80D-01 Trust test=-5.80D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00179 0.00220 0.00308 0.00958 0.01111 Eigenvalues --- 0.01234 0.01492 0.01556 0.01592 0.01794 Eigenvalues --- 0.01864 0.01895 0.01945 0.02029 0.02092 Eigenvalues --- 0.02099 0.02146 0.02153 0.02159 0.02189 Eigenvalues --- 0.02198 0.02213 0.02222 0.02237 0.02364 Eigenvalues --- 0.02431 0.02479 0.02515 0.02540 0.02604 Eigenvalues --- 0.02801 0.03272 0.04612 0.04965 0.05067 Eigenvalues --- 0.05404 0.05836 0.06436 0.06614 0.06771 Eigenvalues --- 0.07901 0.08113 0.09194 0.10006 0.12088 Eigenvalues --- 0.12922 0.15323 0.15843 0.15920 0.15957 Eigenvalues --- 0.15988 0.16001 0.16006 0.16015 0.16099 Eigenvalues --- 0.16659 0.17737 0.18502 0.20384 0.20716 Eigenvalues --- 0.21990 0.22385 0.22745 0.22921 0.23733 Eigenvalues --- 0.23948 0.24175 0.24447 0.24594 0.24900 Eigenvalues --- 0.25000 0.25095 0.25425 0.25948 0.27627 Eigenvalues --- 0.29078 0.30061 0.30418 0.31079 0.32272 Eigenvalues --- 0.33258 0.33541 0.34433 0.34722 0.34995 Eigenvalues --- 0.35108 0.35128 0.35262 0.35353 0.35400 Eigenvalues --- 0.35431 0.35462 0.35580 0.35744 0.35834 Eigenvalues --- 0.35990 0.36016 0.36721 0.40170 0.40258 Eigenvalues --- 0.42012 0.42539 0.43744 0.45825 0.46473 Eigenvalues --- 0.46678 0.47854 0.48237 0.48852 0.50047 Eigenvalues --- 0.50435 0.51124 0.51354 0.52430 0.53240 Eigenvalues --- 0.54928 0.56321 0.56856 0.57959 0.60280 Eigenvalues --- 0.64388 0.68485 1.28458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-1.32702068D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.55732 0.44268 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 -0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 -0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 -0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 -0.00000 0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 -0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 -0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 -0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 -0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 -0.00000 -0.00000 -0.00000 2.79507 R24 2.77683 -0.00000 -0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54457 -0.00000 -0.00000 -0.00000 -0.00000 2.54457 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73731 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 -0.00000 0.00000 -0.00000 2.05702 R31 2.52553 0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79148 0.00000 -0.00000 0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 -0.00000 -0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 -0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 -0.00000 -0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 -0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 -0.00000 -0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 -0.00000 -0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 -0.00000 0.00000 0.00000 0.00000 1.86583 A3 1.79405 -0.00000 -0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 -0.00000 -0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 -0.00000 -0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 -0.00000 -0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94977 -0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 -0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 -0.00000 -0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 -0.00000 -0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 0.00000 -0.00000 0.00000 -0.00000 1.92537 A16 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 0.00000 -0.00000 -0.00000 -0.00000 1.90511 A18 1.96091 -0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87636 -0.00000 -0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 0.00000 -0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 0.00000 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D36 -0.90243 -0.00000 -0.00000 -0.00000 -0.00000 -0.90243 D37 2.88830 0.00000 0.00000 0.00000 0.00000 2.88830 D38 1.58283 -0.00000 -0.00000 -0.00000 -0.00000 1.58283 D39 -0.03395 0.00000 -0.00000 0.00000 -0.00000 -0.03395 D40 -2.58419 0.00000 -0.00000 -0.00000 -0.00000 -2.58419 D41 2.44759 0.00000 -0.00000 0.00000 -0.00000 2.44759 D42 -0.10265 0.00000 -0.00000 -0.00000 -0.00001 -0.10265 D43 0.07933 -0.00000 0.00000 -0.00000 0.00000 0.07933 D44 2.67346 -0.00000 0.00000 -0.00000 0.00000 2.67346 D45 -2.39486 -0.00000 0.00000 -0.00000 0.00000 -2.39486 D46 0.19927 -0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89190 0.00000 -0.00000 -0.00000 -0.00000 -2.89190 D48 0.26651 -0.00000 -0.00000 -0.00000 -0.00000 0.26651 D49 -0.27040 0.00000 0.00000 0.00000 0.00000 -0.27040 D50 2.88801 -0.00000 -0.00000 0.00000 -0.00000 2.88801 D51 2.28729 0.00000 -0.00000 -0.00000 -0.00000 2.28729 D52 -0.83748 0.00000 -0.00000 -0.00000 -0.00000 -0.83749 D53 0.05086 0.00000 0.00000 0.00000 0.00000 0.05086 D54 3.08344 -0.00000 0.00000 0.00000 0.00000 3.08344 D55 -2.52204 0.00000 0.00000 0.00000 0.00000 -2.52204 D56 0.51054 -0.00000 0.00000 -0.00000 -0.00000 0.51054 D57 1.21009 0.00000 0.00000 0.00000 0.00000 1.21009 D58 -2.04051 -0.00000 0.00000 0.00000 0.00000 -2.04051 D59 -0.22674 -0.00000 -0.00000 0.00000 -0.00000 -0.22674 D60 -2.56738 -0.00000 -0.00000 0.00000 -0.00000 -2.56738 D61 2.28238 -0.00000 -0.00000 -0.00000 -0.00000 2.28238 D62 -0.05826 -0.00000 -0.00000 -0.00000 -0.00000 -0.05827 D63 3.13135 -0.00000 -0.00000 0.00000 -0.00000 3.13135 D64 -0.20465 -0.00000 -0.00000 0.00000 0.00000 -0.20465 D65 -0.02725 0.00000 0.00000 0.00000 0.00000 -0.02725 D66 2.91993 0.00000 0.00000 0.00000 0.00000 2.91993 D67 -2.84012 -0.00000 0.00000 -0.00000 -0.00000 -2.84012 D68 0.47926 0.00000 0.00000 -0.00000 -0.00000 0.47926 D69 0.49219 -0.00000 -0.00000 -0.00000 -0.00000 0.49219 D70 -2.47161 -0.00000 -0.00000 -0.00000 -0.00000 -2.47161 D71 -0.25770 0.00000 0.00000 0.00000 0.00000 -0.25770 D72 2.69418 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0.02165 -0.00000 -0.00000 0.00000 -0.00000 0.02164 D91 0.00882 0.00000 -0.00000 0.00000 0.00000 0.00882 D92 -3.12035 -0.00000 -0.00000 0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 -0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 -0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 -0.00000 -0.00000 -0.00000 3.13578 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 0.00000 0.00000 -0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 -0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.980727D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702917 5.253409 7.299998 2 9 0 -1.095075 8.018804 3.886703 3 9 0 3.921166 9.708277 4.018124 4 8 0 3.114589 5.637896 4.848969 5 1 0 3.291224 5.419319 3.912278 6 7 0 5.238982 7.464271 0.932056 7 7 0 4.373453 6.037472 2.444553 8 7 0 4.968075 7.082777 3.068133 9 7 0 2.058802 7.509269 8.470581 10 7 0 -0.511769 9.399515 15.388656 11 6 0 4.559852 6.315734 1.166675 12 6 0 5.473092 7.920330 2.151326 13 6 0 4.956319 7.167492 4.518543 14 6 0 3.554952 6.926139 5.049146 15 6 0 2.442652 8.032173 4.944396 16 6 0 1.083262 7.559974 4.602664 17 6 0 0.139101 8.436404 4.210795 18 6 0 0.379466 9.856003 4.369501 19 6 0 1.668229 10.259581 4.336140 20 6 0 2.682321 9.397536 4.456980 21 6 0 3.103899 7.548824 6.300883 22 6 0 2.323039 6.880674 7.361971 23 6 0 1.047606 5.474323 8.868871 24 6 0 1.335573 6.724867 9.341060 25 6 0 0.939872 7.282832 10.648885 26 6 0 0.403908 6.470871 11.656264 27 6 0 0.026692 7.010264 12.875428 28 6 0 0.187849 8.381331 13.106332 29 6 0 0.728806 9.202122 12.110831 30 6 0 1.100447 8.651711 10.894250 31 6 0 -0.199058 8.944602 14.368617 32 1 0 4.193028 5.666431 0.385197 33 1 0 5.989605 8.831710 2.412202 34 1 0 0.852065 6.506223 4.686106 35 1 0 -0.453294 10.488432 4.671891 36 1 0 3.744908 8.323829 6.708299 37 1 0 0.485896 4.683638 9.344134 38 1 0 0.287569 5.404390 11.498619 39 1 0 -0.386060 6.374507 13.650285 40 1 0 0.854220 10.263563 12.291970 41 1 0 1.519867 9.281024 10.118583 42 1 0 5.344825 8.140549 4.805497 43 1 0 5.602129 6.386905 4.928607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208334 0.000000 3 F 5.961306 5.294739 0.000000 4 O 2.854504 4.931120 4.231887 0.000000 5 H 3.745249 5.098784 4.336264 0.977940 0.000000 6 N 7.611987 7.011257 4.036833 4.815693 4.105766 7 N 5.596594 5.992518 4.019391 2.743286 1.925500 8 N 5.649471 6.189344 2.981904 2.948638 2.508286 9 N 2.566286 5.587352 5.303621 4.211032 5.163805 10 N 9.355288 11.599203 12.207998 11.763726 12.728392 11 C 6.848960 6.502091 4.477503 4.013419 3.154570 12 C 6.916322 6.794265 3.014990 4.248448 3.757200 13 C 4.688799 6.143559 2.788826 2.416777 2.489218 14 C 3.360713 4.916090 2.989550 1.376066 1.905919 15 C 3.717203 3.692479 2.419361 2.488607 2.934680 16 C 3.602752 2.338435 3.607019 2.807372 3.151846 17 C 4.703207 1.342615 3.994846 4.134301 4.373534 18 C 5.614553 2.404717 3.562151 5.050070 5.326495 19 C 5.817854 3.585934 2.341109 4.869797 5.122686 20 C 5.120134 4.061384 1.350514 3.804655 4.061240 21 C 2.868782 4.866264 3.246868 2.399961 3.205513 22 C 1.742523 5.005630 4.661615 2.913113 3.869538 23 C 1.714526 5.990615 7.050777 4.523139 5.441017 24 C 2.542846 6.110018 6.627191 4.952301 5.916139 25 C 3.989467 7.099984 7.664064 6.408919 7.374511 26 C 4.706027 8.062823 9.010720 7.374341 8.331367 27 C 6.081258 9.114422 10.044801 8.708763 9.670902 28 C 6.767042 9.315518 9.914331 9.180212 10.145693 29 C 6.299631 8.506648 8.714313 8.433878 9.385726 30 C 4.982979 7.370658 7.506923 7.048778 7.999738 31 C 8.198036 10.560798 11.166563 10.608405 11.573449 32 H 7.361094 6.764483 5.441377 4.592287 3.648919 33 H 7.420949 7.282009 2.761485 4.940040 4.601728 34 H 3.020914 2.591968 4.485391 2.428895 2.780228 35 H 6.241927 2.669731 4.491319 6.024022 6.347782 36 H 3.734611 5.610693 3.030644 3.326957 4.057060 37 H 2.446277 6.588350 8.087920 5.294067 6.157610 38 H 4.433332 8.166280 9.363988 7.229413 8.159335 39 H 6.778409 9.926426 11.065474 9.500542 10.452922 40 H 7.123322 8.915560 8.841437 9.050101 9.981229 41 H 4.919311 6.875133 6.569960 6.601845 7.521217 42 H 5.274619 6.506251 2.259321 3.352478 3.524231 43 H 4.702357 6.971456 3.832249 2.599079 2.703595 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181988 6.620937 6.150789 0.000000 10 N 15.678316 14.237926 13.681785 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410898 12 C 1.322655 2.200078 1.340549 7.194395 14.602515 13 C 3.609829 2.432717 1.452929 4.912333 12.370985 14 C 4.480622 2.871163 2.438414 3.779513 11.382498 15 C 4.923500 3.735779 3.286256 3.585351 10.939871 16 C 5.545497 4.219101 4.204078 3.989364 11.057379 17 C 6.140355 5.177280 5.143634 4.763466 11.238140 18 C 6.414929 5.851371 5.517216 5.014597 11.064558 19 C 5.670258 5.359342 4.752779 4.981001 11.298239 20 C 4.764359 4.266125 3.537184 4.479210 11.388755 21 C 5.778411 4.332117 3.760721 2.408605 9.954181 22 C 7.084287 5.394089 5.047188 1.301525 8.877407 23 C 9.193507 7.256050 7.183715 2.306981 7.768293 24 C 9.300251 7.567234 7.257601 1.376982 6.865845 25 C 10.626949 8.980617 8.586864 2.459327 5.390086 26 C 11.805652 10.039957 9.744846 3.737047 4.831788 27 C 13.039104 11.342126 10.982056 4.876593 3.509241 28 C 13.212416 11.691300 11.193848 5.074559 2.595219 29 C 12.178950 10.804415 10.209476 4.229192 3.510288 30 C 10.852779 9.431024 8.869510 2.845662 4.833025 31 C 14.570684 13.097426 12.564497 6.476492 1.159833 32 H 2.150652 2.100279 3.131275 8.562967 16.160903 33 H 2.150385 3.228120 2.128975 7.341936 14.525103 34 H 5.852845 4.200532 4.460021 4.096897 11.170306 35 H 7.452109 6.933222 6.600134 5.442066 10.772103 36 H 6.027941 4.878732 4.035734 2.571400 9.727538 37 H 10.054193 8.034313 8.076756 3.349824 7.731176 38 H 11.849551 9.953460 9.787605 4.091064 5.633148 39 H 13.949266 12.179285 11.880670 5.839038 3.491191 40 H 12.494391 11.279028 10.588690 4.862116 3.493132 41 H 10.075946 8.806494 8.150538 2.479008 5.649358 42 H 3.933459 3.307651 2.068636 4.962791 12.160918 43 H 4.155119 2.793255 2.085096 5.134242 12.484718 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056599 3.614559 1.517768 0.000000 15 C 4.658313 4.122780 2.692127 1.572100 0.000000 16 C 5.043891 5.040786 3.893801 2.590433 1.479085 17 C 5.771217 5.741011 4.991036 3.827764 2.451106 18 C 6.345646 5.883209 5.310168 4.373755 2.813111 19 C 5.827600 4.972171 4.517281 3.896145 2.435376 20 C 4.883517 3.909805 3.185585 2.686997 1.469433 21 C 5.477262 4.792694 2.598771 1.469024 1.584592 22 C 6.610914 6.176936 3.886067 2.620847 2.680471 23 C 8.506919 8.407930 6.088531 4.794252 4.887766 24 C 8.796814 8.380958 6.046684 4.835977 4.718614 25 C 10.195678 9.652202 7.329819 6.190554 5.946516 26 C 11.283944 10.869286 8.494515 7.334190 7.186327 27 C 12.574848 12.062249 9.703787 8.585243 8.353588 28 C 12.881635 12.172036 9.897567 8.852865 8.474859 29 C 11.949171 11.105988 8.924933 7.939433 7.460820 30 C 10.585367 9.802738 7.597388 6.570193 6.130751 31 C 14.277585 13.508686 11.258774 10.247894 9.829908 32 H 1.080213 3.136533 4.463221 4.873030 5.426495 33 H 3.150503 1.079563 2.876452 4.063522 4.430818 34 H 5.115698 5.456986 4.160560 2.759298 2.219280 35 H 7.404700 6.933285 6.349494 5.375713 3.807095 36 H 5.950309 4.890340 2.756748 2.177707 2.211852 37 H 9.280716 9.331923 7.031397 5.735402 5.865089 38 H 11.217487 10.981416 8.580631 7.388316 7.382917 39 H 13.427807 12.997895 10.609361 9.477102 9.302793 40 H 12.372924 11.386719 9.318746 8.419670 7.841495 41 H 9.908134 8.997592 6.901933 5.948635 5.402164 42 H 4.145740 2.666378 1.086333 2.176649 2.907516 43 H 3.904298 3.175112 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639516 3.734474 4.059045 3.642743 2.644890 22 C 3.100366 4.137607 4.645959 4.582734 3.860395 23 C 4.748867 5.594371 6.315842 6.620388 6.126066 24 C 4.818034 5.539000 5.952692 6.136293 5.728100 25 C 6.054268 6.589459 6.809253 7.017286 6.771100 26 C 7.169444 7.705092 8.034713 8.338888 8.098532 27 C 8.358059 8.781935 8.976273 9.282896 9.144491 28 C 8.590038 8.895841 8.862482 9.090414 9.059048 29 C 7.693819 7.958935 7.776746 7.902314 7.901635 30 C 6.385628 6.755673 6.674015 6.776167 6.670610 31 C 9.946626 10.176147 10.057219 10.289146 10.331894 32 H 5.571641 6.224329 6.926070 6.563657 5.725626 33 H 5.521561 6.133482 6.029416 4.941118 3.929301 34 H 1.082038 2.111833 3.397737 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478726 4.387716 4.375355 3.699578 2.711158 37 H 5.577786 6.368257 7.177163 7.587428 7.136484 38 H 7.268691 7.894779 8.405333 8.762433 8.441845 39 H 9.242493 9.676321 9.941820 10.298893 10.152365 40 H 8.153973 8.315966 7.947138 7.997366 8.091911 41 H 5.794653 6.125509 5.889232 5.866536 5.780885 42 H 4.305708 5.247929 5.271400 4.269420 2.964862 43 H 4.680010 5.878808 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539835 1.475911 0.000000 26 C 6.093606 4.721435 3.029358 2.508522 1.400482 27 C 7.279004 5.973961 4.410655 3.779733 2.421918 28 C 7.450541 6.309413 5.210178 4.270646 2.794867 29 C 6.490759 5.521084 4.950598 3.765181 2.421881 30 C 5.131199 4.136218 3.768389 2.486044 1.399935 31 C 8.828706 7.727474 6.621496 5.706018 4.230253 32 H 6.302773 7.324385 9.050044 9.460064 10.887565 33 H 5.009485 6.461460 8.796817 8.608593 9.784773 34 H 2.960622 3.076399 4.312607 4.685101 6.013781 35 H 4.893724 5.287766 6.708848 6.258242 6.923961 36 H 1.085133 2.128778 4.479196 3.910627 4.947739 37 H 4.931998 3.482963 1.080081 2.211013 2.943515 38 H 6.288623 4.840910 2.738270 2.738072 2.162428 39 H 8.220252 6.865734 5.072243 4.653621 3.404636 40 H 6.951545 6.156805 5.889977 4.632703 3.404676 41 H 4.481575 3.742416 4.034326 2.678142 2.147181 42 H 2.758272 4.153798 6.487362 6.216879 7.367800 43 H 3.078043 4.113089 6.091155 6.147150 7.433768 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918116 13.235185 13.610269 12.727625 11.354125 33 H 11.055598 12.180029 12.174878 11.039774 9.791906 34 H 6.984639 8.246229 8.652018 7.899975 6.573117 35 H 8.102904 8.923343 8.717266 7.641320 6.671237 36 H 6.251247 7.320114 7.320574 6.249450 4.962144 37 H 2.923502 4.253716 5.283550 5.303802 4.304200 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145007 1.083332 42 H 8.610080 9.730564 9.775287 8.706461 7.439687 43 H 8.502347 9.727592 10.008364 9.124640 7.809186 31 32 33 34 35 31 C 0.000000 32 H 15.019083 0.000000 33 H 13.463586 4.165985 0.000000 34 H 10.039998 5.510454 6.080531 0.000000 35 H 9.822145 7.950833 7.025800 4.190722 0.000000 36 H 8.638327 6.873441 4.873711 3.970076 5.143673 37 H 6.623474 9.745320 9.774917 5.015289 7.510497 38 H 4.583317 11.782590 11.261560 6.924090 8.544038 39 H 2.675138 14.051048 13.152242 9.050237 9.876257 40 H 2.676101 13.192896 11.226406 8.483323 7.734711 41 H 4.596811 10.721468 8.920132 6.136554 5.917572 42 H 11.083068 5.194896 2.573190 4.782276 6.256883 43 H 11.371428 4.811156 3.529803 4.757747 7.318236 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589650 2.280487 0.000000 39 H 8.309989 4.707683 2.454499 0.000000 40 H 6.579972 6.321469 4.956013 4.302101 0.000000 41 H 4.182950 4.775440 4.295504 4.955130 2.476303 42 H 2.492785 7.493907 8.823848 10.686076 8.984430 43 H 3.219976 6.969493 8.507346 10.579519 9.580721 41 42 43 41 H 0.000000 42 H 6.645289 0.000000 43 H 7.209483 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251308 0.0642734 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1517852704 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1176594641 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000011 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2426 2271. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1955 1832. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001698 -0.000000355 0.000000110 2 9 -0.000000139 -0.000002590 -0.000000200 3 9 -0.000001453 0.000001075 -0.000000013 4 8 0.000001553 0.000000499 0.000000202 5 1 0.000001736 0.000000650 0.000000186 6 7 0.000000460 0.000001895 0.000000248 7 7 0.000001291 0.000001324 0.000000243 8 7 0.000000655 0.000001884 0.000000113 9 7 -0.000000042 -0.000000041 -0.000000018 10 7 -0.000001778 -0.000001403 -0.000000265 11 6 0.000001234 0.000001376 0.000000200 12 6 -0.000000024 0.000002079 0.000000126 13 6 0.000000437 0.000001877 0.000000135 14 6 0.000000636 0.000000888 0.000000124 15 6 -0.000000180 0.000000120 0.000000063 16 6 0.000000041 -0.000000936 -0.000000081 17 6 -0.000000480 -0.000001725 -0.000000171 18 6 -0.000001410 -0.000001370 -0.000000231 19 6 -0.000001821 -0.000000718 -0.000000180 20 6 -0.000001230 0.000000395 -0.000000213 21 6 0.000000013 0.000000672 0.000000043 22 6 0.000000502 0.000000197 0.000000145 23 6 0.000001453 -0.000000678 0.000000094 24 6 0.000000543 -0.000000374 -0.000000021 25 6 0.000000031 -0.000000639 -0.000000069 26 6 0.000000573 -0.000000980 -0.000000032 27 6 0.000000096 -0.000001157 -0.000000048 28 6 -0.000000907 -0.000001067 -0.000000157 29 6 -0.000001448 -0.000000706 -0.000000188 30 6 -0.000000990 -0.000000554 -0.000000145 31 6 -0.000001391 -0.000001245 -0.000000194 32 1 0.000001740 0.000001060 0.000000235 33 1 -0.000000667 0.000002475 0.000000124 34 1 0.000000912 -0.000001145 0.000000009 35 1 -0.000002045 -0.000002066 -0.000000333 36 1 -0.000000544 0.000001143 0.000000032 37 1 0.000002004 -0.000001080 0.000000112 38 1 0.000001371 -0.000001085 0.000000043 39 1 0.000000539 -0.000001428 -0.000000059 40 1 -0.000002249 -0.000000600 -0.000000243 41 1 -0.000001410 -0.000000268 -0.000000139 42 1 -0.000000304 0.000002214 0.000000137 43 1 0.000000992 0.000002391 0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002590 RMS 0.000001010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000026 Search for a local minimum. Step number 33 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 33 DE= -2.77D-11 DEPred=-2.98D-11 R= 9.31D-01 Trust test= 9.31D-01 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00171 0.00247 0.00332 0.00954 0.01112 Eigenvalues --- 0.01231 0.01493 0.01561 0.01599 0.01795 Eigenvalues --- 0.01867 0.01896 0.01920 0.02030 0.02095 Eigenvalues --- 0.02099 0.02149 0.02154 0.02159 0.02189 Eigenvalues --- 0.02197 0.02213 0.02222 0.02232 0.02362 Eigenvalues --- 0.02447 0.02499 0.02513 0.02543 0.02599 Eigenvalues --- 0.02842 0.03281 0.04506 0.04894 0.05069 Eigenvalues --- 0.05424 0.05817 0.06438 0.06597 0.06711 Eigenvalues --- 0.07914 0.08119 0.09189 0.09988 0.12103 Eigenvalues --- 0.12972 0.15215 0.15843 0.15873 0.15954 Eigenvalues --- 0.15984 0.16000 0.16006 0.16011 0.16102 Eigenvalues --- 0.16646 0.17668 0.18562 0.20467 0.20715 Eigenvalues --- 0.21995 0.22386 0.22794 0.22913 0.23764 Eigenvalues --- 0.23953 0.24196 0.24452 0.24555 0.24911 Eigenvalues --- 0.25003 0.25101 0.25460 0.25949 0.27665 Eigenvalues --- 0.29224 0.29947 0.30431 0.30992 0.32359 Eigenvalues --- 0.33252 0.33491 0.34409 0.34721 0.34986 Eigenvalues --- 0.35096 0.35124 0.35257 0.35364 0.35407 Eigenvalues --- 0.35436 0.35446 0.35595 0.35733 0.35791 Eigenvalues --- 0.35980 0.36023 0.36622 0.40208 0.40329 Eigenvalues --- 0.42017 0.42543 0.43929 0.45822 0.46495 Eigenvalues --- 0.46664 0.47890 0.48451 0.48870 0.50099 Eigenvalues --- 0.50502 0.51083 0.51271 0.52440 0.53234 Eigenvalues --- 0.54952 0.56290 0.56807 0.57954 0.60290 Eigenvalues --- 0.64378 0.68384 1.28416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-9.06759778D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70649507D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79507 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 -0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 -0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 -0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 -0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 -0.00000 0.00000 0.00000 0.00000 1.94977 A9 2.00075 -0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 -0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 -0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 -0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 -0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 -0.00000 0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A26 2.02757 -0.00000 0.00000 0.00000 0.00000 2.02757 A27 2.16568 0.00000 0.00000 -0.00000 -0.00000 2.16568 A28 1.94971 -0.00000 0.00000 -0.00000 -0.00000 1.94970 A29 2.07594 -0.00000 0.00000 -0.00000 -0.00000 2.07594 A30 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A31 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A32 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A33 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A34 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A35 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A36 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A37 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 A38 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A39 2.16898 0.00000 0.00000 0.00000 0.00000 2.16898 A40 2.12818 0.00000 0.00000 0.00000 0.00000 2.12818 A41 2.06145 -0.00000 0.00000 0.00000 0.00000 2.06145 A42 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A43 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A44 2.19278 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A63 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 -0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 0.00000 0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A67 2.09649 -0.00000 0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 -0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A71 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A72 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09956 A73 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A74 2.07937 -0.00000 0.00000 0.00000 0.00000 2.07937 A75 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A76 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 A77 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D1 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D2 3.13355 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D3 -0.00838 -0.00000 0.00000 0.00000 0.00000 -0.00838 D4 3.12251 0.00000 0.00000 0.00000 0.00000 3.12251 D5 -0.85005 -0.00000 0.00000 -0.00001 -0.00001 -0.85006 D6 1.68446 -0.00000 0.00000 -0.00001 -0.00001 1.68446 D7 2.90724 -0.00000 0.00000 -0.00001 -0.00001 2.90723 D8 -0.00806 -0.00000 0.00000 0.00000 0.00000 -0.00806 D9 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D10 0.00716 0.00000 0.00000 -0.00000 -0.00000 0.00716 D11 -3.13134 -0.00000 0.00000 0.00000 0.00000 -3.13134 D12 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D13 3.11911 -0.00000 0.00000 0.00000 0.00000 3.11911 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13676 0.00000 0.00000 0.00000 0.00000 -3.13676 D16 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D17 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13432 D18 -3.12111 -0.00000 0.00000 -0.00000 -0.00000 -3.12112 D19 0.01754 0.00000 0.00000 -0.00000 -0.00000 0.01753 D20 -0.84123 0.00000 0.00000 0.00001 0.00001 -0.84122 D21 -2.99319 0.00000 0.00000 0.00001 0.00001 -2.99318 D22 1.21680 0.00000 0.00000 0.00001 0.00001 1.21681 D23 2.27333 0.00000 0.00000 0.00002 0.00002 2.27334 D24 0.12137 0.00000 0.00000 0.00002 0.00002 0.12139 D25 -1.95183 0.00000 0.00000 0.00002 0.00002 -1.95181 D26 -0.00409 0.00000 0.00000 -0.00000 -0.00000 -0.00409 D27 -3.13128 0.00000 0.00000 0.00000 0.00000 -3.13128 D28 -0.00265 -0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D30 1.17320 0.00000 0.00000 0.00000 0.00000 1.17320 D31 -1.31926 0.00000 0.00000 0.00000 0.00000 -1.31925 D32 -2.62473 -0.00000 0.00000 0.00000 0.00000 -2.62473 D33 -3.00036 0.00000 0.00000 0.00000 0.00000 -3.00036 D34 0.79037 0.00000 0.00000 0.00000 0.00000 0.79037 D35 -0.51510 0.00000 0.00000 0.00000 0.00000 -0.51510 D36 -0.90243 0.00000 0.00000 0.00000 0.00000 -0.90243 D37 2.88830 0.00000 0.00000 0.00000 0.00000 2.88831 D38 1.58283 -0.00000 0.00000 0.00000 0.00000 1.58283 D39 -0.03395 -0.00000 0.00000 0.00000 0.00000 -0.03395 D40 -2.58419 0.00000 0.00000 0.00000 0.00000 -2.58419 D41 2.44759 -0.00000 0.00000 0.00000 0.00000 2.44759 D42 -0.10265 0.00000 0.00000 0.00000 0.00000 -0.10265 D43 0.07933 0.00000 0.00000 0.00000 0.00000 0.07933 D44 2.67346 0.00000 0.00000 -0.00000 -0.00000 2.67346 D45 -2.39486 0.00000 0.00000 0.00000 0.00000 -2.39486 D46 0.19927 0.00000 0.00000 0.00000 0.00000 0.19927 D47 -2.89190 0.00000 0.00000 -0.00000 -0.00000 -2.89190 D48 0.26651 0.00000 0.00000 0.00000 0.00000 0.26651 D49 -0.27040 0.00000 0.00000 -0.00000 -0.00000 -0.27040 D50 2.88801 -0.00000 0.00000 -0.00000 -0.00000 2.88801 D51 2.28729 0.00000 0.00000 -0.00000 -0.00000 2.28729 D52 -0.83749 0.00000 0.00000 -0.00000 -0.00000 -0.83749 D53 0.05086 -0.00000 0.00000 0.00000 0.00000 0.05087 D54 3.08344 -0.00000 0.00000 0.00000 0.00000 3.08345 D55 -2.52204 0.00000 0.00000 0.00000 0.00000 -2.52204 D56 0.51054 0.00000 0.00000 0.00000 0.00000 0.51054 D57 1.21009 -0.00000 0.00000 0.00000 0.00000 1.21010 D58 -2.04051 0.00000 0.00000 0.00000 0.00000 -2.04051 D59 -0.22674 0.00000 0.00000 0.00000 0.00000 -0.22673 D60 -2.56738 0.00000 0.00000 0.00000 0.00000 -2.56738 D61 2.28238 0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 0.00000 0.00000 0.00000 0.00000 -0.05827 D63 3.13135 -0.00000 0.00000 0.00000 0.00000 3.13135 D64 -0.20465 0.00000 0.00000 0.00000 0.00000 -0.20465 D65 -0.02725 0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 0.00000 0.00000 0.00000 0.00000 -2.84012 D68 0.47926 -0.00000 0.00000 0.00000 0.00000 0.47926 D69 0.49219 0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47161 -0.00000 0.00000 0.00000 0.00000 -2.47161 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 0.00000 0.00000 -0.00000 -0.00000 2.69418 D73 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77575 D74 -0.25339 -0.00000 0.00000 -0.00000 -0.00000 -0.25340 D75 -0.06643 -0.00000 0.00000 0.00000 0.00000 -0.06643 D76 3.05896 -0.00000 0.00000 0.00000 0.00000 3.05896 D77 1.26688 0.00000 0.00000 0.00000 0.00000 1.26688 D78 -1.89092 -0.00000 0.00000 0.00000 0.00000 -1.89092 D79 -2.68229 0.00000 0.00000 0.00000 0.00000 -2.68229 D80 0.44310 0.00000 0.00000 0.00000 0.00000 0.44310 D81 0.00812 0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D83 -3.12162 -0.00000 0.00000 -0.00000 -0.00000 -3.12163 D84 0.00999 0.00000 0.00000 -0.00000 -0.00000 0.00999 D85 -2.95339 0.00000 0.00000 -0.00000 -0.00000 -2.95340 D86 0.18860 -0.00000 0.00000 -0.00000 -0.00000 0.18860 D87 0.19860 -0.00000 0.00000 -0.00000 -0.00000 0.19859 D88 -2.94259 -0.00000 0.00000 -0.00000 -0.00000 -2.94260 D89 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02164 0.00000 0.00000 -0.00000 -0.00000 0.02164 D91 0.00882 0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12035 0.00000 0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 0.00000 0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.160391D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702922 5.253407 7.300000 2 9 0 -1.095077 8.018801 3.886705 3 9 0 3.921163 9.708273 4.018115 4 8 0 3.114589 5.637896 4.848971 5 1 0 3.291218 5.419321 3.912278 6 7 0 5.238994 7.464270 0.932057 7 7 0 4.373438 6.037483 2.444550 8 7 0 4.968074 7.082779 3.068133 9 7 0 2.058801 7.509270 8.470581 10 7 0 -0.511773 9.399516 15.388655 11 6 0 4.559845 6.315743 1.166673 12 6 0 5.473106 7.920325 2.151328 13 6 0 4.956318 7.167492 4.518543 14 6 0 3.554952 6.926139 5.049146 15 6 0 2.442650 8.032172 4.944396 16 6 0 1.083260 7.559972 4.602665 17 6 0 0.139099 8.436401 4.210795 18 6 0 0.379464 9.856001 4.369500 19 6 0 1.668227 10.259578 4.336135 20 6 0 2.682320 9.397534 4.456975 21 6 0 3.103898 7.548825 6.300883 22 6 0 2.323039 6.880675 7.361972 23 6 0 1.047612 5.474321 8.868874 24 6 0 1.335574 6.724868 9.341061 25 6 0 0.939873 7.282833 10.648886 26 6 0 0.403907 6.470871 11.656264 27 6 0 0.026690 7.010264 12.875428 28 6 0 0.187847 8.381332 13.106332 29 6 0 0.728806 9.202122 12.110832 30 6 0 1.100448 8.651712 10.894251 31 6 0 -0.199061 8.944603 14.368616 32 1 0 4.193013 5.666447 0.385193 33 1 0 5.989632 8.831697 2.412206 34 1 0 0.852063 6.506221 4.686109 35 1 0 -0.453295 10.488430 4.671892 36 1 0 3.744907 8.323831 6.708298 37 1 0 0.485905 4.683635 9.344138 38 1 0 0.287568 5.404390 11.498619 39 1 0 -0.386062 6.374507 13.650284 40 1 0 0.854220 10.263564 12.291971 41 1 0 1.519869 9.281025 10.118585 42 1 0 5.344825 8.140548 4.805497 43 1 0 5.602128 6.386904 4.928607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208338 0.000000 3 F 5.961307 5.294737 0.000000 4 O 2.854502 4.931121 4.231885 0.000000 5 H 3.745247 5.098777 4.336258 0.977940 0.000000 6 N 7.611992 7.011270 4.036828 4.815698 4.105772 7 N 5.596591 5.992503 4.019373 2.743285 1.925500 8 N 5.649470 6.189345 2.981896 2.948640 2.508290 9 N 2.566286 5.587350 5.303626 4.211032 5.163803 10 N 9.355288 11.599201 12.208007 11.763725 12.728390 11 C 6.848961 6.502086 4.477487 4.013422 3.154573 12 C 6.916325 6.794282 3.014992 4.248454 3.757206 13 C 4.688796 6.143560 2.788824 2.416777 2.489220 14 C 3.360712 4.916090 2.989549 1.376067 1.905918 15 C 3.717203 3.692479 2.419361 2.488607 2.934675 16 C 3.602754 2.338435 3.607019 2.807372 3.151840 17 C 4.703210 1.342615 3.994845 4.134301 4.373527 18 C 5.614556 2.404718 3.562151 5.050070 5.326489 19 C 5.817856 3.585933 2.341110 4.869796 5.122679 20 C 5.120136 4.061384 1.350514 3.804655 4.061235 21 C 2.868782 4.866264 3.246870 2.399961 3.205512 22 C 1.742523 5.005630 4.661618 2.913113 3.869536 23 C 1.714526 5.990617 7.050780 4.523138 5.441014 24 C 2.542846 6.110018 6.627196 4.952300 5.916137 25 C 3.989467 7.099983 7.664070 6.408918 7.374509 26 C 4.706027 8.062821 9.010725 7.374339 8.331364 27 C 6.081258 9.114420 10.044808 8.708762 9.670900 28 C 6.767042 9.315516 9.914339 9.180211 10.145691 29 C 6.299631 8.506647 8.714321 8.433878 9.385724 30 C 4.982980 7.370658 7.506931 7.048778 7.999736 31 C 8.198036 10.560796 11.166571 10.608404 11.573447 32 H 7.361094 6.764470 5.441358 4.592289 3.648922 33 H 7.420955 7.282036 2.761502 4.940047 4.601735 34 H 3.020916 2.591968 4.485390 2.428896 2.780223 35 H 6.241930 2.669732 4.491320 6.024022 6.347776 36 H 3.734610 5.610693 3.030648 3.326957 4.057060 37 H 2.446277 6.588354 8.087923 5.294065 6.157607 38 H 4.433331 8.166277 9.363993 7.229412 8.159333 39 H 6.778409 9.926423 11.065481 9.500541 10.452920 40 H 7.123323 8.915560 8.841446 9.050100 9.981227 41 H 4.919312 6.875135 6.569969 6.601845 7.521215 42 H 5.274617 6.506253 2.259324 3.352478 3.524233 43 H 4.702353 6.971456 3.832249 2.599077 2.703599 6 7 8 9 10 6 N 0.000000 7 N 2.252230 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181991 6.620933 6.150789 0.000000 10 N 15.678320 14.237921 13.681785 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811965 15.410897 12 C 1.322655 2.200077 1.340549 7.194400 14.602520 13 C 3.609829 2.432718 1.452929 4.912333 12.370986 14 C 4.480626 2.871159 2.438414 3.779513 11.382499 15 C 4.923506 3.735767 3.286255 3.585351 10.939872 16 C 5.545506 4.219088 4.204079 3.989363 11.057379 17 C 6.140366 5.177264 5.143634 4.763465 11.238139 18 C 6.414937 5.851354 5.517214 5.014596 11.064558 19 C 5.670262 5.359324 4.752775 4.981002 11.298243 20 C 4.764361 4.266108 3.537180 4.479212 11.388760 21 C 5.778414 4.332112 3.760721 2.408606 9.954182 22 C 7.084291 5.394085 5.047188 1.301525 8.877407 23 C 9.193511 7.256047 7.183714 2.306981 7.768293 24 C 9.300255 7.567230 7.257601 1.376982 6.865845 25 C 10.626953 8.980613 8.586864 2.459327 5.390086 26 C 11.805656 10.039954 9.744846 3.737047 4.831788 27 C 13.039108 11.342122 10.982056 4.876593 3.509241 28 C 13.212420 11.691296 11.193849 5.074559 2.595219 29 C 12.178954 10.804411 10.209476 4.229192 3.510289 30 C 10.852783 9.431019 8.869510 2.845662 4.833025 31 C 14.570688 13.097422 12.564497 6.476492 1.159833 32 H 2.150652 2.100279 3.131275 8.562964 16.160899 33 H 2.150385 3.228120 2.128975 7.341944 14.525113 34 H 5.852856 4.200522 4.460023 4.096896 11.170304 35 H 7.452118 6.933206 6.600132 5.442064 10.772101 36 H 6.027943 4.878728 4.035734 2.571401 9.727539 37 H 10.054198 8.034310 8.076755 3.349824 7.731175 38 H 11.849555 9.953457 9.787605 4.091064 5.633148 39 H 13.949270 12.179282 11.880671 5.839039 3.491191 40 H 12.494395 11.279023 10.588690 4.862116 3.493132 41 H 10.075950 8.806488 8.150538 2.479008 5.649358 42 H 3.933458 3.307650 2.068635 4.962791 12.160919 43 H 4.155116 2.793262 2.085097 5.134243 12.484720 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537229 0.000000 14 C 4.056599 3.614564 1.517768 0.000000 15 C 4.658308 4.122790 2.692127 1.572099 0.000000 16 C 5.043886 5.040799 3.893802 2.590434 1.479085 17 C 5.771211 5.741026 4.991036 3.827764 2.451106 18 C 6.345637 5.883223 5.310168 4.373754 2.813111 19 C 5.827588 4.972182 4.517279 3.896143 2.435375 20 C 4.883505 3.909814 3.185584 2.686996 1.469433 21 C 5.477261 4.792699 2.598771 1.469024 1.584591 22 C 6.610914 6.176941 3.886066 2.620847 2.680471 23 C 8.506919 8.407934 6.088530 4.794251 4.887766 24 C 8.796813 8.380963 6.046683 4.835977 4.718614 25 C 10.195677 9.652206 7.329819 6.190554 5.946516 26 C 11.283944 10.869291 8.494515 7.334190 7.186327 27 C 12.574848 12.062254 9.703787 8.585243 8.353588 28 C 12.881634 12.172042 9.897568 8.852865 8.474860 29 C 11.949170 11.105994 8.924933 7.939433 7.460821 30 C 10.585366 9.802743 7.597388 6.570194 6.130752 31 C 14.277584 13.508692 11.258775 10.247894 9.829909 32 H 1.080214 3.136533 4.463222 4.873028 5.426486 33 H 3.150503 1.079563 2.876451 4.063530 4.430836 34 H 5.115697 5.456999 4.160561 2.759299 2.219280 35 H 7.404691 6.933299 6.349493 5.375712 3.807094 36 H 5.950307 4.890343 2.756749 2.177708 2.211852 37 H 9.280717 9.331926 7.031395 5.735401 5.865090 38 H 11.217488 10.981420 8.580630 7.388316 7.382917 39 H 13.427807 12.997899 10.609361 9.477102 9.302793 40 H 12.372922 11.386725 9.318747 8.419671 7.841497 41 H 9.908132 8.997598 6.901933 5.948635 5.402166 42 H 4.145739 2.666377 1.086333 2.176649 2.907517 43 H 3.904301 3.175106 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775085 2.382838 1.350888 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639516 3.734474 4.059044 3.642742 2.644891 22 C 3.100366 4.137607 4.645959 4.582734 3.860397 23 C 4.748868 5.594373 6.315845 6.620390 6.126069 24 C 4.818034 5.539000 5.952693 6.136295 5.728103 25 C 6.054267 6.589459 6.809254 7.017288 6.771104 26 C 7.169443 7.705091 8.034713 8.338890 8.098535 27 C 8.358057 8.781934 8.976273 9.282898 9.144494 28 C 8.590038 8.895841 8.862483 9.090417 9.059053 29 C 7.693819 7.958935 7.776748 7.902318 7.901640 30 C 6.385628 6.755674 6.674017 6.776171 6.670614 31 C 9.946625 10.176146 10.057219 10.289149 10.331899 32 H 5.571631 6.224315 6.926054 6.563638 5.725610 33 H 5.521583 6.133509 6.029443 4.941143 3.929322 34 H 1.082038 2.111833 3.397737 3.856980 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478726 4.387715 4.375354 3.699577 2.711159 37 H 5.577788 6.368260 7.177167 7.587432 7.136487 38 H 7.268689 7.894777 8.405333 8.762434 8.441847 39 H 9.242491 9.676319 9.941819 10.298895 10.152368 40 H 8.153974 8.315967 7.947140 7.997371 8.091916 41 H 5.794654 6.125511 5.889235 5.866541 5.780890 42 H 4.305710 5.247931 5.271401 4.269421 2.964863 43 H 4.680009 5.878808 6.294716 5.551955 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217240 1.367388 0.000000 25 C 4.864041 3.588689 2.539835 1.475911 0.000000 26 C 6.093606 4.721435 3.029358 2.508522 1.400482 27 C 7.279004 5.973961 4.410655 3.779733 2.421918 28 C 7.450541 6.309413 5.210178 4.270646 2.794867 29 C 6.490760 5.521084 4.950598 3.765181 2.421881 30 C 5.131199 4.136218 3.768389 2.486044 1.399935 31 C 8.828706 7.727474 6.621496 5.706018 4.230253 32 H 6.302769 7.324383 9.050044 9.460062 10.887562 33 H 5.009494 6.461468 8.796823 8.608601 9.784782 34 H 2.960622 3.076399 4.312607 4.685101 6.013780 35 H 4.893722 5.287765 6.708850 6.258242 6.923961 36 H 1.085133 2.128778 4.479196 3.910628 4.947740 37 H 4.931998 3.482963 1.080081 2.211013 2.943515 38 H 6.288623 4.840910 2.738269 2.738072 2.162428 39 H 8.220252 6.865734 5.072242 4.653621 3.404636 40 H 6.951546 6.156805 5.889977 4.632703 3.404676 41 H 4.481575 3.742416 4.034327 2.678142 2.147181 42 H 2.758272 4.153797 6.487360 6.216878 7.367799 43 H 3.078044 4.113089 6.091152 6.147149 7.433768 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918114 13.235182 13.610265 12.727621 11.354121 33 H 11.055606 12.180037 12.174887 11.039785 9.791916 34 H 6.984637 8.246227 8.652017 7.899974 6.573117 35 H 8.102902 8.923342 8.717266 7.641320 6.671238 36 H 6.251248 7.320115 7.320576 6.249451 4.962145 37 H 2.923501 4.253715 5.283550 5.303802 4.304201 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145007 1.083332 42 H 8.610080 9.730564 9.775288 8.706462 7.439687 43 H 8.502347 9.727592 10.008365 9.124641 7.809187 31 32 33 34 35 31 C 0.000000 32 H 15.019079 0.000000 33 H 13.463596 4.165985 0.000000 34 H 10.039996 5.510448 6.080550 0.000000 35 H 9.822144 7.950817 7.025828 4.190723 0.000000 36 H 8.638329 6.873437 4.873718 3.970076 5.143670 37 H 6.623474 9.745320 9.774923 5.015290 7.510502 38 H 4.583317 11.782589 11.261566 6.924087 8.544036 39 H 2.675138 14.051047 13.152249 9.050234 9.876255 40 H 2.676101 13.192891 11.226418 8.483323 7.734712 41 H 4.596811 10.721464 8.920143 6.136554 5.917573 42 H 11.083069 5.194895 2.573190 4.782278 6.256884 43 H 11.371429 4.811161 3.529794 4.757747 7.318235 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589651 2.280485 0.000000 39 H 8.309991 4.707681 2.454499 0.000000 40 H 6.579972 6.321469 4.956013 4.302101 0.000000 41 H 4.182950 4.775441 4.295504 4.955130 2.476303 42 H 2.492785 7.493905 8.823847 10.686076 8.984431 43 H 3.219978 6.969489 8.507346 10.579519 9.580723 41 42 43 41 H 0.000000 42 H 6.645289 0.000000 43 H 7.209483 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251309 0.0642734 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1518255427 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1176997342 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000009 -0.000007 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3456 1172. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2747 81. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001618 -0.000000295 0.000000149 2 9 -0.000000208 -0.000002595 -0.000000218 3 9 -0.000001301 0.000001185 -0.000000066 4 8 0.000001606 0.000000664 0.000000147 5 1 0.000001746 0.000000607 0.000000223 6 7 0.000000349 0.000001982 0.000000081 7 7 0.000001578 0.000001219 0.000000146 8 7 0.000000589 0.000001790 0.000000272 9 7 0.000000057 0.000000043 0.000000028 10 7 -0.000001737 -0.000001421 -0.000000279 11 6 0.000001228 0.000001316 0.000000349 12 6 -0.000000126 0.000002161 0.000000073 13 6 0.000000403 0.000001906 0.000000173 14 6 0.000000503 0.000000809 0.000000132 15 6 -0.000000342 0.000000088 -0.000000112 16 6 0.000000228 -0.000000895 -0.000000005 17 6 -0.000000365 -0.000001745 -0.000000129 18 6 -0.000001674 -0.000001509 -0.000000256 19 6 -0.000001844 -0.000000227 -0.000000247 20 6 -0.000001231 -0.000000188 0.000000090 21 6 0.000000127 0.000000686 -0.000000067 22 6 0.000000530 0.000000138 0.000000012 23 6 0.000001425 -0.000000722 0.000000008 24 6 0.000000492 -0.000000475 0.000000085 25 6 0.000000004 -0.000000667 -0.000000014 26 6 0.000000575 -0.000001000 -0.000000066 27 6 0.000000086 -0.000001281 -0.000000084 28 6 -0.000000865 -0.000001058 -0.000000245 29 6 -0.000001395 -0.000000622 -0.000000247 30 6 -0.000001000 -0.000000538 -0.000000121 31 6 -0.000001472 -0.000001169 -0.000000035 32 1 0.000001803 0.000001045 0.000000244 33 1 -0.000000708 0.000002568 0.000000150 34 1 0.000000937 -0.000001024 -0.000000004 35 1 -0.000001989 -0.000002098 -0.000000356 36 1 -0.000000542 0.000001133 0.000000059 37 1 0.000001993 -0.000001043 0.000000099 38 1 0.000001348 -0.000001042 0.000000051 39 1 0.000000521 -0.000001425 -0.000000042 40 1 -0.000002228 -0.000000616 -0.000000224 41 1 -0.000001400 -0.000000256 -0.000000146 42 1 -0.000000312 0.000002173 0.000000133 43 1 0.000000995 0.000002401 0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002595 RMS 0.000001013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000365 RMS 0.000000084 Search for a local minimum. Step number 34 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 34 DE= 4.55D-11 DEPred=-3.16D-12 R=-1.44D+01 Trust test=-1.44D+01 RLast= 4.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00175 0.00222 0.00404 0.00944 0.01114 Eigenvalues --- 0.01222 0.01492 0.01557 0.01584 0.01795 Eigenvalues --- 0.01866 0.01882 0.01927 0.02022 0.02092 Eigenvalues --- 0.02099 0.02147 0.02154 0.02160 0.02190 Eigenvalues --- 0.02198 0.02213 0.02223 0.02236 0.02364 Eigenvalues --- 0.02435 0.02487 0.02515 0.02542 0.02600 Eigenvalues --- 0.02787 0.03286 0.04646 0.04928 0.05077 Eigenvalues --- 0.05432 0.05837 0.06465 0.06630 0.06753 Eigenvalues --- 0.07876 0.08133 0.09185 0.09987 0.12091 Eigenvalues --- 0.12898 0.15228 0.15834 0.15881 0.15953 Eigenvalues --- 0.15980 0.16000 0.16003 0.16007 0.16102 Eigenvalues --- 0.16628 0.17687 0.18596 0.20399 0.20698 Eigenvalues --- 0.21998 0.22450 0.22820 0.22915 0.23760 Eigenvalues --- 0.23954 0.24201 0.24430 0.24574 0.24907 Eigenvalues --- 0.24993 0.25105 0.25266 0.25953 0.27687 Eigenvalues --- 0.29115 0.29924 0.30446 0.30989 0.32371 Eigenvalues --- 0.33232 0.33508 0.34371 0.34746 0.34989 Eigenvalues --- 0.35105 0.35112 0.35262 0.35361 0.35401 Eigenvalues --- 0.35432 0.35457 0.35576 0.35741 0.35791 Eigenvalues --- 0.35984 0.36026 0.36513 0.40130 0.40416 Eigenvalues --- 0.42020 0.42542 0.43975 0.45818 0.46470 Eigenvalues --- 0.46642 0.47843 0.48229 0.48883 0.50107 Eigenvalues --- 0.50411 0.51148 0.51393 0.52433 0.53246 Eigenvalues --- 0.55013 0.56338 0.56831 0.57968 0.60338 Eigenvalues --- 0.64368 0.68431 1.28359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.58648633D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74946327D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 -0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 -0.00000 0.00000 0.00001 0.00001 2.97084 R22 2.77605 -0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99445 R26 2.54456 -0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 0.00000 0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 -0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 -0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 0.00000 0.00000 -0.00000 -0.00000 1.55394 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86584 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 -0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94977 0.00000 0.00000 0.00000 0.00000 1.94977 A9 2.00075 0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 -0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 -0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A16 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 -0.00000 0.00000 -0.00000 -0.00000 1.90510 A18 1.96091 -0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 0.00000 0.00000 0.00000 0.00000 1.87637 A20 1.90636 -0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 0.00000 0.00000 -0.00000 -0.00000 2.00702 A23 2.00702 0.00000 0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 -0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 -0.00000 0.00000 0.00001 0.00001 2.11062 A26 2.02757 0.00000 0.00000 -0.00000 -0.00000 2.02757 A27 2.16568 -0.00000 0.00000 -0.00000 -0.00000 2.16568 A28 1.94970 0.00000 0.00000 0.00000 0.00000 1.94971 A29 2.07594 0.00000 0.00000 0.00001 0.00001 2.07595 A30 2.09361 -0.00000 0.00000 -0.00001 -0.00001 2.09360 A31 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A32 2.08227 -0.00000 0.00000 0.00000 0.00000 2.08227 A33 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A34 2.10872 0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07580 A36 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A37 2.03575 -0.00000 0.00000 0.00001 0.00001 2.03576 A38 2.06335 -0.00000 0.00000 -0.00000 -0.00000 2.06335 A39 2.16898 0.00000 0.00000 -0.00000 -0.00000 2.16897 A40 2.12818 -0.00000 0.00000 -0.00001 -0.00001 2.12817 A41 2.06145 0.00000 0.00000 -0.00000 -0.00000 2.06144 A42 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A43 2.10084 0.00000 0.00000 0.00001 0.00001 2.10085 A44 2.19278 0.00000 0.00000 0.00000 0.00000 2.19279 A45 2.02782 -0.00000 0.00000 -0.00000 -0.00000 2.02781 A46 2.13210 0.00000 0.00000 0.00001 0.00001 2.13211 A47 1.92843 -0.00000 0.00000 -0.00001 -0.00001 1.92842 A48 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94508 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19564 0.00000 0.00000 0.00000 0.00000 2.19564 A51 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A52 1.93193 0.00000 0.00000 0.00000 0.00000 1.93193 A53 2.10260 0.00000 0.00000 -0.00000 -0.00000 2.10260 A54 2.24859 -0.00000 0.00000 0.00000 0.00000 2.24860 A55 1.99686 -0.00000 0.00000 -0.00000 -0.00000 1.99686 A56 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A57 2.20841 0.00000 0.00000 0.00000 0.00000 2.20841 A58 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A59 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 0.00000 0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A62 2.10217 0.00000 0.00000 0.00000 0.00000 2.10217 A63 2.07330 -0.00000 0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 -0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 0.00000 0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A67 2.09649 -0.00000 0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 -0.00000 0.00000 0.00000 0.00000 2.08892 A71 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A72 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09956 A73 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A74 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A75 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A77 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D2 3.13355 0.00000 0.00000 0.00001 0.00001 3.13356 D3 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D4 3.12251 -0.00000 0.00000 0.00000 0.00000 3.12251 D5 -0.85006 0.00000 0.00000 0.00002 0.00002 -0.85004 D6 1.68446 -0.00000 0.00000 0.00002 0.00002 1.68447 D7 2.90723 0.00000 0.00000 0.00001 0.00001 2.90725 D8 -0.00806 0.00000 0.00000 -0.00000 -0.00000 -0.00806 D9 3.13424 0.00000 0.00000 0.00000 0.00000 3.13425 D10 0.00716 -0.00000 0.00000 0.00000 0.00000 0.00716 D11 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13134 D12 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D13 3.11911 0.00000 0.00000 -0.00001 -0.00001 3.11910 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13676 -0.00000 0.00000 -0.00000 -0.00000 -3.13676 D16 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D17 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D18 -3.12112 0.00000 0.00000 0.00002 0.00002 -3.12110 D19 0.01753 -0.00000 0.00000 0.00002 0.00002 0.01755 D20 -0.84122 -0.00000 0.00000 -0.00005 -0.00005 -0.84127 D21 -2.99318 -0.00000 0.00000 -0.00005 -0.00005 -2.99323 D22 1.21681 -0.00000 0.00000 -0.00005 -0.00005 1.21676 D23 2.27334 -0.00000 0.00000 -0.00007 -0.00007 2.27328 D24 0.12139 -0.00000 0.00000 -0.00007 -0.00007 0.12132 D25 -1.95181 -0.00000 0.00000 -0.00007 -0.00007 -1.95188 D26 -0.00409 -0.00000 0.00000 -0.00000 -0.00000 -0.00409 D27 -3.13128 -0.00000 0.00000 -0.00001 -0.00001 -3.13129 D28 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D29 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D30 1.17320 -0.00000 0.00000 -0.00000 -0.00000 1.17320 D31 -1.31925 -0.00000 0.00000 0.00001 0.00001 -1.31925 D32 -2.62473 0.00000 0.00000 0.00000 0.00000 -2.62473 D33 -3.00036 -0.00000 0.00000 -0.00000 -0.00000 -3.00036 D34 0.79037 -0.00000 0.00000 0.00001 0.00001 0.79038 D35 -0.51510 -0.00000 0.00000 0.00000 0.00000 -0.51510 D36 -0.90243 -0.00000 0.00000 0.00000 0.00000 -0.90243 D37 2.88831 -0.00000 0.00000 0.00001 0.00001 2.88831 D38 1.58283 -0.00000 0.00000 0.00000 0.00000 1.58283 D39 -0.03395 -0.00000 0.00000 -0.00002 -0.00002 -0.03397 D40 -2.58419 -0.00000 0.00000 -0.00002 -0.00002 -2.58421 D41 2.44759 0.00000 0.00000 -0.00002 -0.00002 2.44757 D42 -0.10265 0.00000 0.00000 -0.00002 -0.00002 -0.10267 D43 0.07933 -0.00000 0.00000 0.00001 0.00001 0.07934 D44 2.67346 -0.00000 0.00000 0.00001 0.00001 2.67347 D45 -2.39486 -0.00000 0.00000 0.00001 0.00001 -2.39485 D46 0.19927 -0.00000 0.00000 0.00000 0.00000 0.19928 D47 -2.89190 0.00000 0.00000 0.00002 0.00002 -2.89188 D48 0.26651 0.00000 0.00000 0.00001 0.00001 0.26652 D49 -0.27040 0.00000 0.00000 0.00002 0.00002 -0.27039 D50 2.88801 0.00000 0.00000 0.00001 0.00001 2.88801 D51 2.28729 0.00000 0.00000 0.00002 0.00002 2.28730 D52 -0.83749 -0.00000 0.00000 0.00001 0.00001 -0.83748 D53 0.05087 0.00000 0.00000 -0.00003 -0.00003 0.05084 D54 3.08345 0.00000 0.00000 -0.00002 -0.00002 3.08343 D55 -2.52204 -0.00000 0.00000 -0.00003 -0.00003 -2.52207 D56 0.51054 -0.00000 0.00000 -0.00002 -0.00002 0.51052 D57 1.21010 -0.00000 0.00000 -0.00004 -0.00004 1.21006 D58 -2.04051 -0.00000 0.00000 -0.00003 -0.00003 -2.04053 D59 -0.22673 -0.00000 0.00000 -0.00001 -0.00001 -0.22675 D60 -2.56738 -0.00000 0.00000 -0.00001 -0.00001 -2.56739 D61 2.28238 -0.00000 0.00000 -0.00001 -0.00001 2.28237 D62 -0.05827 -0.00000 0.00000 -0.00000 -0.00000 -0.05827 D63 3.13135 -0.00000 0.00000 -0.00000 -0.00000 3.13134 D64 -0.20465 -0.00000 0.00000 -0.00001 -0.00001 -0.20466 D65 -0.02725 0.00000 0.00000 0.00000 0.00000 -0.02725 D66 2.91993 0.00000 0.00000 0.00000 0.00000 2.91993 D67 -2.84012 -0.00000 0.00000 -0.00001 -0.00001 -2.84013 D68 0.47926 0.00000 0.00000 -0.00001 -0.00001 0.47925 D69 0.49219 -0.00000 0.00000 -0.00000 -0.00000 0.49219 D70 -2.47161 -0.00000 0.00000 -0.00001 -0.00001 -2.47162 D71 -0.25770 0.00000 0.00000 0.00000 0.00000 -0.25770 D72 2.69418 0.00000 0.00000 0.00001 0.00001 2.69419 D73 2.77575 0.00000 0.00000 0.00002 0.00002 2.77577 D74 -0.25340 0.00000 0.00000 0.00001 0.00001 -0.25339 D75 -0.06643 -0.00000 0.00000 -0.00008 -0.00008 -0.06651 D76 3.05896 -0.00000 0.00000 -0.00007 -0.00007 3.05889 D77 1.26688 -0.00000 0.00000 -0.00007 -0.00007 1.26681 D78 -1.89092 -0.00000 0.00000 -0.00006 -0.00006 -1.89098 D79 -2.68229 -0.00000 0.00000 -0.00008 -0.00008 -2.68237 D80 0.44310 -0.00000 0.00000 -0.00007 -0.00007 0.44303 D81 0.00812 0.00000 0.00000 0.00000 0.00000 0.00812 D82 3.13973 0.00000 0.00000 0.00001 0.00001 3.13974 D83 -3.12163 0.00000 0.00000 -0.00000 -0.00000 -3.12163 D84 0.00999 0.00000 0.00000 -0.00000 -0.00000 0.00998 D85 -2.95340 -0.00000 0.00000 -0.00003 -0.00003 -2.95343 D86 0.18860 -0.00000 0.00000 -0.00003 -0.00003 0.18857 D87 0.19859 -0.00000 0.00000 -0.00003 -0.00003 0.19856 D88 -2.94260 -0.00000 0.00000 -0.00003 -0.00003 -2.94263 D89 -3.13237 -0.00000 0.00000 -0.00000 -0.00000 -3.13238 D90 0.02164 -0.00000 0.00000 -0.00000 -0.00000 0.02164 D91 0.00882 -0.00000 0.00000 -0.00000 -0.00000 0.00882 D92 -3.12035 -0.00000 0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 0.00000 0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000380 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-8.533733D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702805 5.253453 7.299963 2 9 0 -1.095060 8.018723 3.886534 3 9 0 3.921147 9.708304 4.018176 4 8 0 3.114601 5.637905 4.848989 5 1 0 3.291266 5.419315 3.912307 6 7 0 5.238990 7.464286 0.932093 7 7 0 4.373534 6.037450 2.444597 8 7 0 4.968094 7.082794 3.068172 9 7 0 2.058778 7.509278 8.470587 10 7 0 -0.511616 9.399479 15.388738 11 6 0 4.559923 6.315712 1.166718 12 6 0 5.473067 7.920368 2.151361 13 6 0 4.956314 7.167524 4.518580 14 6 0 3.554941 6.926157 5.049160 15 6 0 2.442621 8.032171 4.944370 16 6 0 1.083255 7.559944 4.602593 17 6 0 0.139094 8.436351 4.210672 18 6 0 0.379425 9.855956 4.369369 19 6 0 1.668182 10.259565 4.336061 20 6 0 2.682283 9.397537 4.456959 21 6 0 3.103847 7.548847 6.300879 22 6 0 2.322983 6.880696 7.361962 23 6 0 1.047514 5.474360 8.868845 24 6 0 1.335530 6.724885 9.341057 25 6 0 0.939866 7.282837 10.648899 26 6 0 0.403848 6.470883 11.656254 27 6 0 0.026671 7.010265 12.875436 28 6 0 0.187923 8.381314 13.106382 29 6 0 0.728933 9.202097 12.110903 30 6 0 1.100533 8.651698 10.894305 31 6 0 -0.198941 8.944574 14.368685 32 1 0 4.193141 5.666382 0.385243 33 1 0 5.989527 8.831780 2.412231 34 1 0 0.852072 6.506189 4.686037 35 1 0 -0.453362 10.488373 4.671709 36 1 0 3.744830 8.323872 6.708297 37 1 0 0.485785 4.683683 9.344098 38 1 0 0.287434 5.404414 11.498579 39 1 0 -0.386123 6.374513 13.650274 40 1 0 0.854421 10.263525 12.292074 41 1 0 1.519995 9.281006 10.118656 42 1 0 5.344800 8.140589 4.805531 43 1 0 5.602129 6.386949 4.928662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208288 0.000000 3 F 5.961281 5.294747 0.000000 4 O 2.854513 4.931111 4.231892 0.000000 5 H 3.745255 5.098769 4.336287 0.977940 0.000000 6 N 7.611974 7.011156 4.036859 4.815679 4.105753 7 N 5.596608 5.992508 4.019450 2.743291 1.925504 8 N 5.649482 6.189307 2.981931 2.948635 2.508282 9 N 2.566286 5.587465 5.303593 4.211029 5.163806 10 N 9.355292 11.599465 12.207967 11.763724 12.728397 11 C 6.848956 6.502036 4.477558 4.013414 3.154564 12 C 6.916315 6.794174 3.014991 4.248435 3.757187 13 C 4.688825 6.143545 2.788824 2.416776 2.489214 14 C 3.360723 4.916087 2.989545 1.376067 1.905921 15 C 3.717179 3.692477 2.419359 2.488606 2.934684 16 C 3.602714 2.338434 3.607025 2.807367 3.151841 17 C 4.703164 1.342615 3.994852 4.134295 4.373525 18 C 5.614512 2.404716 3.562152 5.050066 5.326491 19 C 5.817823 3.585938 2.341109 4.869801 5.122694 20 C 5.120106 4.061383 1.350515 3.804657 4.061251 21 C 2.868784 4.866278 3.246840 2.399958 3.205512 22 C 1.742522 5.005669 4.661588 2.913112 3.869539 23 C 1.714526 5.990645 7.050748 4.523145 5.441023 24 C 2.542847 6.110123 6.627162 4.952302 5.916143 25 C 3.989468 7.100143 7.664034 6.408918 7.374516 26 C 4.706028 8.062945 9.010690 7.374340 8.331369 27 C 6.081260 9.114583 10.044771 8.708762 9.670905 28 C 6.767044 9.315745 9.914300 9.180211 10.145698 29 C 6.299632 8.506913 8.714282 8.433876 9.385733 30 C 4.982981 7.370898 7.506892 7.048777 7.999744 31 C 8.198039 10.561047 11.166533 10.608404 11.573454 32 H 7.361089 6.764438 5.441444 4.592285 3.648917 33 H 7.420939 7.281896 2.761441 4.940023 4.601713 34 H 3.020878 2.591966 4.485398 2.428890 2.780220 35 H 6.241888 2.669728 4.491318 6.024021 6.347778 36 H 3.734623 5.610704 3.030593 3.326955 4.057060 37 H 2.446276 6.588366 8.087891 5.294074 6.157616 38 H 4.433333 8.166340 9.363961 7.229414 8.159335 39 H 6.778411 9.926562 11.065444 9.500541 10.452923 40 H 7.123324 8.915868 8.841406 9.050098 9.981236 41 H 4.919313 6.875406 6.569930 6.601844 7.521225 42 H 5.274644 6.506244 2.259303 3.352477 3.524228 43 H 4.702404 6.971445 3.832243 2.599078 2.703586 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181972 6.620946 6.150780 0.000000 10 N 15.678298 14.237932 13.681762 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410905 12 C 1.322655 2.200078 1.340549 7.194372 14.602478 13 C 3.609829 2.432715 1.452929 4.912318 12.370943 14 C 4.480608 2.871174 2.438411 3.779510 11.382490 15 C 4.923468 3.735800 3.286252 3.585381 10.939921 16 C 5.545436 4.219108 4.204057 3.989435 11.057505 17 C 6.140271 5.177281 5.143604 4.763563 11.238337 18 C 6.414851 5.851379 5.517193 5.014690 11.064756 19 C 5.670208 5.359368 4.752772 4.981059 11.298360 20 C 4.764335 4.266159 3.537188 4.479229 11.388802 21 C 5.778395 4.332128 3.760720 2.408603 9.954175 22 C 7.084271 5.394099 5.047187 1.301525 8.877407 23 C 9.193493 7.256062 7.183719 2.306980 7.768298 24 C 9.300236 7.567245 7.257597 1.376982 6.865847 25 C 10.626934 8.980626 8.586854 2.459326 5.390088 26 C 11.805638 10.039965 9.744841 3.737049 4.831789 27 C 13.039089 11.342133 10.982047 4.876594 3.509242 28 C 13.212400 11.691308 11.193830 5.074558 2.595220 29 C 12.178933 10.804424 10.209452 4.229188 3.510288 30 C 10.852762 9.431033 8.869489 2.845657 4.833025 31 C 14.570667 13.097434 12.564476 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562976 16.160929 33 H 2.150385 3.228121 2.128976 7.341899 14.525044 34 H 5.852785 4.200531 4.459999 4.096968 11.170434 35 H 7.452027 6.933230 6.600113 5.442181 10.772363 36 H 6.027930 4.878743 4.035735 2.571381 9.727503 37 H 10.054180 8.034326 8.076762 3.349824 7.731185 38 H 11.849540 9.953468 9.787609 4.091069 5.633149 39 H 13.949252 12.179291 11.880664 5.839040 3.491192 40 H 12.494372 11.279036 10.588660 4.862110 3.493131 41 H 10.075929 8.806504 8.150512 2.479000 5.649358 42 H 3.933460 3.307652 2.068636 4.962774 12.160867 43 H 4.155128 2.793237 2.085095 5.134217 12.484646 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481047 2.537230 0.000000 14 C 4.056598 3.614541 1.517768 0.000000 15 C 4.658310 4.122743 2.692130 1.572102 0.000000 16 C 5.043865 5.040724 3.893795 2.590433 1.479083 17 C 5.771178 5.740930 4.991026 3.827762 2.451104 18 C 6.345617 5.883133 5.310164 4.373756 2.813111 19 C 5.827596 4.972114 4.517283 3.896149 2.435381 20 C 4.883529 3.909768 3.185588 2.686997 1.469433 21 C 5.477261 4.792675 2.598775 1.469023 1.584594 22 C 6.610912 6.176918 3.886068 2.620848 2.680478 23 C 8.506918 8.407917 6.088541 4.794257 4.887763 24 C 8.796815 8.380939 6.046676 4.835977 4.718634 25 C 10.195681 9.652177 7.329800 6.190551 5.946548 26 C 11.283945 10.869268 8.494507 7.334191 7.186348 27 C 12.574850 12.062227 9.703770 8.585241 8.353617 28 C 12.881640 12.172005 9.897534 8.852859 8.474904 29 C 11.949179 11.105950 8.924887 7.939423 7.460875 30 C 10.585374 9.802702 7.597347 6.570185 6.130802 31 C 14.277592 13.508652 11.258736 10.247887 9.829956 32 H 1.080214 3.136532 4.463220 4.873033 5.426501 33 H 3.150503 1.079563 2.876454 4.063497 4.430762 34 H 5.115666 5.456929 4.160553 2.759299 2.219279 35 H 7.404666 6.933208 6.349495 5.375718 3.807097 36 H 5.950309 4.890326 2.756754 2.177705 2.211849 37 H 9.280715 9.331912 7.031410 5.735408 5.865082 38 H 11.217485 10.981407 8.580639 7.388322 7.382925 39 H 13.427807 12.997876 10.609351 9.477102 9.302816 40 H 12.372934 11.386674 9.318688 8.419657 7.841560 41 H 9.908144 8.997550 6.901880 5.948623 5.402227 42 H 4.145741 2.666378 1.086333 2.176648 2.907521 43 H 3.904292 3.175127 1.092950 2.120434 3.562231 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448523 0.000000 19 C 2.775092 2.382842 1.350889 0.000000 20 C 2.440256 2.729898 2.349675 1.336454 0.000000 21 C 2.639524 3.734486 4.059058 3.642751 2.644884 22 C 3.100391 4.137640 4.645988 4.582750 3.860393 23 C 4.748878 5.594390 6.315854 6.620389 6.126053 24 C 4.818092 5.539082 5.952766 6.136335 5.728109 25 C 6.054351 6.589583 6.809371 7.017355 6.771123 26 C 7.169503 7.705184 8.034800 8.338937 8.098545 27 C 8.358136 8.782056 8.976390 9.282964 9.144512 28 C 8.590150 8.896014 8.862654 9.090517 9.059087 29 C 7.693954 7.959141 7.776956 7.902442 7.901686 30 C 6.385754 6.755863 6.674206 6.776284 6.670655 31 C 9.946747 10.176334 10.057407 10.289260 10.331938 32 H 5.571625 6.224302 6.926053 6.563666 5.725651 33 H 5.521483 6.133378 6.029309 4.941025 3.929231 34 H 1.082038 2.111833 3.397736 3.856987 3.429583 35 H 3.307819 2.185029 1.088529 2.160083 3.326907 36 H 3.478730 4.387724 4.375365 3.699579 2.711142 37 H 5.577788 6.368264 7.177162 7.587421 7.136467 38 H 7.268717 7.894823 8.405374 8.762454 8.441844 39 H 9.242556 9.676421 9.941917 10.298949 10.152381 40 H 8.154129 8.316208 7.947389 7.997522 8.091974 41 H 5.794803 6.125733 5.889462 5.866680 5.780944 42 H 4.305706 5.247925 5.271401 4.269425 2.964864 43 H 4.680006 5.878801 6.294715 5.551960 4.220384 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889274 2.423901 0.000000 24 C 3.612276 2.217241 1.367388 0.000000 25 C 4.864037 3.588689 2.539837 1.475911 0.000000 26 C 6.093607 4.721437 3.029359 2.508523 1.400482 27 C 7.279003 5.973963 4.410657 3.779734 2.421918 28 C 7.450535 6.309413 5.210182 4.270647 2.794868 29 C 6.490750 5.521081 4.950602 3.765181 2.421881 30 C 5.131190 4.136215 3.768392 2.486043 1.399935 31 C 8.828701 7.727474 6.621501 5.706020 4.230255 32 H 6.302776 7.324388 9.050047 9.460072 10.887578 33 H 5.009457 6.461433 8.796797 8.608562 9.784734 34 H 2.960631 3.076428 4.312628 4.685165 6.013869 35 H 4.893745 5.287806 6.708868 6.258338 6.924114 36 H 1.085133 2.128775 4.479196 3.910615 4.947719 37 H 4.931997 3.482962 1.080081 2.211014 2.943518 38 H 6.288629 4.840915 2.738268 2.738073 2.162428 39 H 8.220253 6.865737 5.072243 4.653622 3.404636 40 H 6.951533 6.156801 5.889981 4.632703 3.404676 41 H 4.481560 3.742411 4.034330 2.678142 2.147181 42 H 2.758278 4.153800 6.487370 6.216869 7.367777 43 H 3.078051 4.113093 6.091172 6.147137 7.433735 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720186 2.454026 1.435387 2.454556 3.720984 32 H 11.918123 13.235196 13.610290 12.727652 11.354149 33 H 11.055570 12.179994 12.174827 11.039712 9.791848 34 H 6.984704 8.246311 8.652132 7.900109 6.573244 35 H 8.103019 8.923498 8.717491 7.641593 6.671482 36 H 6.251241 7.320100 7.320544 6.249405 4.962100 37 H 2.923502 4.253718 5.283557 5.303810 4.304207 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156988 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871190 3.392693 2.145007 1.083332 42 H 8.610072 9.730545 9.775247 8.706405 7.439637 43 H 8.502333 9.727562 10.008307 9.124564 7.809119 31 32 33 34 35 31 C 0.000000 32 H 15.019107 0.000000 33 H 13.463531 4.165984 0.000000 34 H 10.040121 5.510430 6.080461 0.000000 35 H 9.822392 7.950810 7.025694 4.190722 0.000000 36 H 8.638295 6.873445 4.873687 3.970083 5.143693 37 H 6.623482 9.745320 9.774901 5.015300 7.510503 38 H 4.583318 11.782589 11.261546 6.924121 8.544095 39 H 2.675138 14.051055 13.152213 9.050305 9.876386 40 H 2.676101 13.192929 11.226331 8.483477 7.735038 41 H 4.596811 10.721499 8.920063 6.136699 5.917863 42 H 11.083022 5.194898 2.573190 4.782274 6.256891 43 H 11.371362 4.811145 3.529830 4.757743 7.318242 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589660 2.280479 0.000000 39 H 8.309983 4.707683 2.454499 0.000000 40 H 6.579915 6.321478 4.956013 4.302101 0.000000 41 H 4.182887 4.775449 4.295504 4.955130 2.476303 42 H 2.492793 7.493919 8.823859 10.686065 8.984358 43 H 3.219988 6.969517 8.507359 10.579500 9.580626 41 42 43 41 H 0.000000 42 H 6.645223 0.000000 43 H 7.209398 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251277 0.0642729 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1499405199 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1158147547 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000044 0.000018 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2808. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1874 1806. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2808. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3338 361. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 5 cycles NFock= 5 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 0.000001843 -0.000000220 0.000000210 2 9 -0.000000031 -0.000002461 -0.000000214 3 9 -0.000001171 0.000001223 -0.000000191 4 8 0.000001627 0.000000763 -0.000000062 5 1 0.000001819 0.000000570 0.000000415 6 7 0.000000543 0.000001748 0.000000479 7 7 0.000000975 0.000001351 0.000000129 8 7 0.000000643 0.000001801 0.000000347 9 7 0.000000046 0.000000140 -0.000000217 10 7 -0.000001832 -0.000001351 -0.000000092 11 6 0.000001337 0.000001296 -0.000000008 12 6 0.000000055 0.000002510 -0.000000222 13 6 0.000000786 0.000002110 0.000000294 14 6 -0.000000088 0.000000023 0.000000319 15 6 0.000000188 0.000000576 0.000000325 16 6 0.000000126 -0.000000979 -0.000000137 17 6 -0.000000582 -0.000002095 -0.000000185 18 6 -0.000001430 -0.000000927 -0.000000157 19 6 -0.000002011 -0.000000855 -0.000000125 20 6 -0.000001579 0.000000032 -0.000000230 21 6 0.000000387 0.000000950 -0.000000438 22 6 0.000000312 0.000000253 0.000000118 23 6 0.000001351 -0.000000941 0.000000264 24 6 0.000000383 -0.000000617 -0.000000031 25 6 0.000000057 -0.000000837 -0.000000045 26 6 0.000000441 -0.000001122 0.000000129 27 6 0.000000102 -0.000001404 -0.000000089 28 6 -0.000000947 -0.000000883 0.000000035 29 6 -0.000001389 -0.000000645 -0.000000320 30 6 -0.000000933 -0.000000137 0.000000038 31 6 -0.000001244 -0.000001430 -0.000000696 32 1 0.000001687 0.000001071 0.000000339 33 1 -0.000000629 0.000002372 0.000000144 34 1 0.000000934 -0.000001036 0.000000044 35 1 -0.000002044 -0.000002173 -0.000000359 36 1 -0.000000522 0.000001006 0.000000168 37 1 0.000002018 -0.000000996 0.000000128 38 1 0.000001353 -0.000000991 0.000000057 39 1 0.000000550 -0.000001426 -0.000000116 40 1 -0.000002249 -0.000000637 -0.000000280 41 1 -0.000001467 -0.000000283 -0.000000077 42 1 -0.000000221 0.000002133 0.000000090 43 1 0.000000804 0.000002516 0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002516 RMS 0.000001029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000118 Search for a local minimum. Step number 35 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 DE= -2.86D-11 DEPred=-8.53D-11 R= 3.36D-01 Trust test= 3.36D-01 RLast= 2.62D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00187 0.00279 0.00317 0.00936 0.01112 Eigenvalues --- 0.01212 0.01493 0.01565 0.01603 0.01795 Eigenvalues --- 0.01866 0.01907 0.01961 0.02021 0.02093 Eigenvalues --- 0.02100 0.02145 0.02153 0.02159 0.02189 Eigenvalues --- 0.02196 0.02213 0.02222 0.02233 0.02362 Eigenvalues --- 0.02454 0.02505 0.02530 0.02546 0.02597 Eigenvalues --- 0.02859 0.03296 0.04592 0.04939 0.05085 Eigenvalues --- 0.05458 0.05832 0.06445 0.06596 0.06732 Eigenvalues --- 0.07830 0.08139 0.09168 0.09934 0.12089 Eigenvalues --- 0.13053 0.15262 0.15833 0.15873 0.15952 Eigenvalues --- 0.15983 0.16000 0.16006 0.16010 0.16105 Eigenvalues --- 0.16628 0.17688 0.18678 0.20570 0.20769 Eigenvalues --- 0.22003 0.22390 0.22806 0.22921 0.23762 Eigenvalues --- 0.23975 0.24224 0.24472 0.24573 0.24906 Eigenvalues --- 0.25000 0.25101 0.25443 0.25954 0.27706 Eigenvalues --- 0.29168 0.30044 0.30534 0.30968 0.32407 Eigenvalues --- 0.33221 0.33356 0.34423 0.34735 0.34993 Eigenvalues --- 0.35085 0.35118 0.35256 0.35360 0.35402 Eigenvalues --- 0.35432 0.35453 0.35584 0.35748 0.35785 Eigenvalues --- 0.35984 0.36030 0.36488 0.40237 0.40506 Eigenvalues --- 0.42032 0.42543 0.44139 0.45813 0.46478 Eigenvalues --- 0.46667 0.47913 0.48420 0.48908 0.50139 Eigenvalues --- 0.50603 0.51137 0.51395 0.52421 0.53237 Eigenvalues --- 0.55094 0.56400 0.56853 0.57983 0.60286 Eigenvalues --- 0.64356 0.68210 1.28373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.55702057D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.58634 0.41366 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 -0.00000 0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 -0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 -0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 0.00000 2.49640 R11 2.53327 0.00000 -0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 -0.00000 -0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 0.00000 -0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 0.00000 0.00000 2.79506 R24 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99445 -0.00000 -0.00000 -0.00000 -0.00000 2.99445 R26 2.54457 -0.00000 -0.00000 -0.00000 -0.00000 2.54457 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73731 0.00000 0.00000 0.00000 0.00000 2.73731 R29 2.55281 -0.00000 -0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 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D91 0.00882 -0.00000 0.00000 -0.00000 0.00000 0.00882 D92 -3.12035 -0.00000 0.00000 -0.00000 0.00000 -3.12035 D93 3.13435 -0.00000 -0.00000 0.00000 -0.00000 3.13435 D94 -0.00620 0.00000 -0.00000 0.00000 -0.00000 -0.00620 D95 -0.00685 0.00000 -0.00000 0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 0.00000 -0.00000 0.00000 -0.00000 3.12459 D100 -0.01075 0.00000 -0.00000 0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 -0.00000 0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 -0.00000 0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 -0.00000 0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 -0.00000 0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 -0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 -0.00000 0.00000 -0.00183 D109 0.00088 0.00000 0.00000 -0.00000 0.00000 0.00088 D110 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 0.00000 0.00000 -0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 -0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.453618D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702846 5.253440 7.299975 2 9 0 -1.095069 8.018747 3.886594 3 9 0 3.921146 9.708293 4.018140 4 8 0 3.114598 5.637904 4.848984 5 1 0 3.291251 5.419318 3.912298 6 7 0 5.239001 7.464275 0.932081 7 7 0 4.373499 6.037464 2.444582 8 7 0 4.968088 7.082789 3.068159 9 7 0 2.058784 7.509278 8.470584 10 7 0 -0.511666 9.399487 15.388713 11 6 0 4.559899 6.315721 1.166704 12 6 0 5.473089 7.920349 2.151350 13 6 0 4.956315 7.167516 4.518568 14 6 0 3.554944 6.926153 5.049155 15 6 0 2.442630 8.032172 4.944377 16 6 0 1.083255 7.559953 4.602617 17 6 0 0.139092 8.436367 4.210715 18 6 0 0.379434 9.855970 4.369416 19 6 0 1.668192 10.259567 4.336085 20 6 0 2.682292 9.397536 4.456959 21 6 0 3.103862 7.548843 6.300879 22 6 0 2.323000 6.880692 7.361965 23 6 0 1.047547 5.474348 8.868855 24 6 0 1.335544 6.724881 9.341058 25 6 0 0.939867 7.282837 10.648895 26 6 0 0.403864 6.470880 11.656255 27 6 0 0.026674 7.010264 12.875432 28 6 0 0.187899 8.381319 13.106366 29 6 0 0.728895 9.202105 12.110882 30 6 0 1.100508 8.651703 10.894289 31 6 0 -0.198980 8.944581 14.368664 32 1 0 4.193099 5.666402 0.385228 33 1 0 5.989577 8.831745 2.412222 34 1 0 0.852070 6.506199 4.686060 35 1 0 -0.453344 10.488390 4.671776 36 1 0 3.744855 8.323861 6.708297 37 1 0 0.485827 4.683668 9.344112 38 1 0 0.287472 5.404408 11.498588 39 1 0 -0.386108 6.374510 13.650274 40 1 0 0.854361 10.263536 12.292044 41 1 0 1.519958 9.281013 10.118636 42 1 0 5.344807 8.140579 4.805519 43 1 0 5.602128 6.386939 4.928646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208303 0.000000 3 F 5.961293 5.294741 0.000000 4 O 2.854508 4.931115 4.231890 0.000000 5 H 3.745251 5.098774 4.336275 0.977940 0.000000 6 N 7.611981 7.011207 4.036845 4.815688 4.105761 7 N 5.596599 5.992505 4.019415 2.743288 1.925501 8 N 5.649477 6.189324 2.981916 2.948637 2.508285 9 N 2.566286 5.587424 5.303613 4.211030 5.163805 10 N 9.355290 11.599377 12.207993 11.763723 12.728394 11 C 6.848957 6.502058 4.477526 4.013418 3.154568 12 C 6.916320 6.794222 3.014992 4.248443 3.757195 13 C 4.688814 6.143552 2.788826 2.416777 2.489216 14 C 3.360718 4.916088 2.989548 1.376067 1.905919 15 C 3.717186 3.692478 2.419361 2.488607 2.934681 16 C 3.602726 2.338434 3.607021 2.807369 3.151842 17 C 4.703177 1.342615 3.994848 4.134297 4.373528 18 C 5.614524 2.404717 3.562152 5.050068 5.326492 19 C 5.817831 3.585935 2.341109 4.869798 5.122688 20 C 5.120116 4.061383 1.350515 3.804656 4.061245 21 C 2.868783 4.866272 3.246856 2.399959 3.205512 22 C 1.742522 5.005653 4.661604 2.913112 3.869538 23 C 1.714526 5.990633 7.050765 4.523141 5.441019 24 C 2.542846 6.110085 6.627181 4.952300 5.916140 25 C 3.989467 7.100087 7.664057 6.408917 7.374513 26 C 4.706027 8.062898 9.010711 7.374339 8.331366 27 C 6.081258 9.114524 10.044794 8.708761 9.670902 28 C 6.767043 9.315667 9.914325 9.180210 10.145695 29 C 6.299632 8.506826 8.714308 8.433877 9.385730 30 C 4.982981 7.370819 7.506917 7.048777 7.999742 31 C 8.198037 10.560962 11.166558 10.608403 11.573451 32 H 7.361089 6.764452 5.441405 4.592286 3.648918 33 H 7.420948 7.281960 2.761470 4.940034 4.601722 34 H 3.020890 2.591967 4.485393 2.428892 2.780220 35 H 6.241897 2.669730 4.491319 6.024021 6.347779 36 H 3.734618 5.610700 3.030622 3.326956 4.057060 37 H 2.446277 6.588360 8.087907 5.294070 6.157612 38 H 4.433331 8.166311 9.363979 7.229412 8.159332 39 H 6.778409 9.926509 11.065467 9.500539 10.452920 40 H 7.123324 8.915770 8.841434 9.050099 9.981234 41 H 4.919313 6.875320 6.569956 6.601845 7.521223 42 H 5.274634 6.506248 2.259315 3.352478 3.524230 43 H 4.702385 6.971450 3.832247 2.599078 2.703591 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181982 6.620940 6.150783 0.000000 10 N 15.678310 14.237927 13.681770 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410903 12 C 1.322655 2.200078 1.340549 7.194385 14.602497 13 C 3.609829 2.432717 1.452929 4.912323 12.370956 14 C 4.480616 2.871167 2.438413 3.779511 11.382493 15 C 4.923486 3.735785 3.286254 3.585372 10.939907 16 C 5.545467 4.219098 4.204066 3.989410 11.057465 17 C 6.140315 5.177273 5.143618 4.763527 11.238271 18 C 6.414894 5.851370 5.517205 5.014655 11.064689 19 C 5.670236 5.359350 4.752775 4.981038 11.298323 20 C 4.764349 4.266137 3.537185 4.479226 11.388794 21 C 5.778404 4.332121 3.760721 2.408604 9.954178 22 C 7.084280 5.394092 5.047187 1.301525 8.877407 23 C 9.193501 7.256055 7.183717 2.306980 7.768295 24 C 9.300245 7.567238 7.257598 1.376982 6.865846 25 C 10.626944 8.980619 8.586858 2.459327 5.390087 26 C 11.805647 10.039959 9.744843 3.737049 4.831788 27 C 13.039099 11.342127 10.982050 4.876594 3.509242 28 C 13.212411 11.691302 11.193837 5.074558 2.595220 29 C 12.178945 10.804418 10.209461 4.229189 3.510288 30 C 10.852774 9.431027 8.869497 2.845659 4.833025 31 C 14.570679 13.097427 12.564484 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562971 16.160919 33 H 2.150385 3.228120 2.128976 7.341921 14.525075 34 H 5.852814 4.200524 4.460008 4.096944 11.170392 35 H 7.452072 6.933221 6.600123 5.442135 10.772272 36 H 6.027937 4.878736 4.035735 2.571388 9.727516 37 H 10.054188 8.034318 8.076759 3.349824 7.731180 38 H 11.849547 9.953462 9.787608 4.091068 5.633148 39 H 13.949261 12.179286 11.880667 5.839040 3.491191 40 H 12.494386 11.279031 10.588671 4.862112 3.493131 41 H 10.075942 8.806498 8.150522 2.479002 5.649358 42 H 3.933459 3.307651 2.068636 4.962780 12.160885 43 H 4.155123 2.793248 2.085096 5.134224 12.484667 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056598 3.614552 1.517768 0.000000 15 C 4.658310 4.122765 2.692128 1.572100 0.000000 16 C 5.043874 5.040758 3.893798 2.590433 1.479084 17 C 5.771194 5.740974 4.991030 3.827763 2.451105 18 C 6.345630 5.883176 5.310166 4.373755 2.813111 19 C 5.827596 4.972148 4.517282 3.896146 2.435378 20 C 4.883520 3.909790 3.185587 2.686997 1.469433 21 C 5.477261 4.792687 2.598773 1.469024 1.584592 22 C 6.610913 6.176929 3.886067 2.620847 2.680475 23 C 8.506918 8.407926 6.088536 4.794255 4.887764 24 C 8.796814 8.380950 6.046678 4.835977 4.718628 25 C 10.195680 9.652191 7.329806 6.190552 5.946538 26 C 11.283944 10.869280 8.494509 7.334191 7.186342 27 C 12.574849 12.062240 9.703775 8.585241 8.353608 28 C 12.881639 12.172022 9.897544 8.852861 8.474891 29 C 11.949178 11.105970 8.924902 7.939427 7.460860 30 C 10.585373 9.802721 7.597360 6.570188 6.130788 31 C 14.277590 13.508670 11.258748 10.247889 9.829942 32 H 1.080214 3.136533 4.463221 4.873031 5.426495 33 H 3.150503 1.079563 2.876453 4.063513 4.430797 34 H 5.115677 5.456959 4.160555 2.759298 2.219280 35 H 7.404681 6.933252 6.349494 5.375715 3.807096 36 H 5.950309 4.890335 2.756752 2.177707 2.211851 37 H 9.280715 9.331919 7.031404 5.735405 5.865085 38 H 11.217485 10.981414 8.580637 7.388320 7.382922 39 H 13.427806 12.997888 10.609355 9.477102 9.302809 40 H 12.372933 11.386697 9.318707 8.419663 7.841543 41 H 9.908143 8.997572 6.901897 5.948628 5.402211 42 H 4.145741 2.666378 1.086333 2.176649 2.907519 43 H 3.904296 3.175118 1.092950 2.120433 3.562228 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775088 2.382840 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639521 3.734481 4.059051 3.642745 2.644887 22 C 3.100381 4.137626 4.645974 4.582742 3.860395 23 C 4.748874 5.594382 6.315848 6.620387 6.126060 24 C 4.818072 5.539052 5.952738 6.136320 5.728109 25 C 6.054323 6.589539 6.809329 7.017332 6.771120 26 C 7.169482 7.705149 8.034766 8.338919 8.098544 27 C 8.358109 8.782012 8.976347 9.282941 9.144510 28 C 8.590114 8.895955 8.862595 9.090485 9.059081 29 C 7.693912 7.959074 7.776887 7.902404 7.901677 30 C 6.385715 6.755802 6.674143 6.776248 6.670647 31 C 9.946707 10.176271 10.057343 10.289225 10.331930 32 H 5.571627 6.224309 6.926057 6.563657 5.725634 33 H 5.521529 6.133439 6.029374 4.941082 3.929275 34 H 1.082038 2.111833 3.397737 3.856983 3.429582 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478729 4.387721 4.375360 3.699578 2.711151 37 H 5.577787 6.368260 7.177161 7.587423 7.136475 38 H 7.268704 7.894801 8.405353 8.762444 8.441847 39 H 9.242533 9.676382 9.941879 10.298929 10.152380 40 H 8.154082 8.316131 7.947309 7.997476 8.091962 41 H 5.794758 6.125663 5.889389 5.866638 5.780933 42 H 4.305708 5.247928 5.271402 4.269424 2.964864 43 H 4.680007 5.878804 6.294716 5.551958 4.220382 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539836 1.475911 0.000000 26 C 6.093608 4.721437 3.029357 2.508522 1.400482 27 C 7.279004 5.973962 4.410655 3.779733 2.421918 28 C 7.450538 6.309413 5.210180 4.270647 2.794868 29 C 6.490754 5.521082 4.950601 3.765181 2.421881 30 C 5.131194 4.136216 3.768391 2.486044 1.399935 31 C 8.828703 7.727474 6.621498 5.706019 4.230254 32 H 6.302773 7.324385 9.050044 9.460068 10.887572 33 H 5.009475 6.461451 8.796810 8.608581 9.784757 34 H 2.960628 3.076418 4.312621 4.685144 6.013840 35 H 4.893733 5.287786 6.708856 6.258299 6.924056 36 H 1.085133 2.128776 4.479196 3.910620 4.947727 37 H 4.931998 3.482963 1.080081 2.211013 2.943517 38 H 6.288628 4.840914 2.738267 2.738073 2.162428 39 H 8.220253 6.865736 5.072242 4.653622 3.404636 40 H 6.951538 6.156803 5.889980 4.632703 3.404676 41 H 4.481566 3.742413 4.034330 2.678142 2.147181 42 H 2.758276 4.153799 6.487366 6.216872 7.367785 43 H 3.078047 4.113090 6.091163 6.147139 7.433744 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918118 13.235190 13.610281 12.727642 11.354141 33 H 11.055588 12.180015 12.174854 11.039745 9.791878 34 H 6.984680 8.246282 8.652095 7.900067 6.573204 35 H 8.102971 8.923438 8.717411 7.641499 6.671397 36 H 6.251244 7.320107 7.320555 6.249421 4.962115 37 H 2.923500 4.253715 5.283554 5.303807 4.304206 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145006 1.083332 42 H 8.610076 9.730552 9.775261 8.706424 7.439654 43 H 8.502336 9.727570 10.008323 9.124586 7.809138 31 32 33 34 35 31 C 0.000000 32 H 15.019097 0.000000 33 H 13.463561 4.165985 0.000000 34 H 10.040081 5.510435 6.080500 0.000000 35 H 9.822305 7.950817 7.025759 4.190722 0.000000 36 H 8.638307 6.873442 4.873703 3.970081 5.143682 37 H 6.623478 9.745318 9.774912 5.015296 7.510497 38 H 4.583317 11.782586 11.261558 6.924106 8.544065 39 H 2.675138 14.051050 13.152231 9.050280 9.876333 40 H 2.676101 13.192918 11.226369 8.483430 7.734930 41 H 4.596810 10.721489 8.920098 6.136656 5.917767 42 H 11.083038 5.194897 2.573191 4.782275 6.256888 43 H 11.371381 4.811152 3.529814 4.757743 7.318239 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589658 2.280478 0.000000 39 H 8.309987 4.707680 2.454499 0.000000 40 H 6.579934 6.321476 4.956013 4.302101 0.000000 41 H 4.182908 4.775447 4.295504 4.955130 2.476303 42 H 2.492790 7.493914 8.823857 10.686070 8.984382 43 H 3.219983 6.969505 8.507354 10.579505 9.580654 41 42 43 41 H 0.000000 42 H 6.645244 0.000000 43 H 7.209422 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251288 0.0642731 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1504760093 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1163502334 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000018 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3337 1233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1806 1313. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001652 -0.000000348 0.000000115 2 9 -0.000000134 -0.000002586 -0.000000192 3 9 -0.000001359 0.000001137 -0.000000061 4 8 0.000001615 0.000000655 0.000000103 5 1 0.000001758 0.000000593 0.000000234 6 7 0.000000474 0.000001906 0.000000153 7 7 0.000001346 0.000001320 0.000000220 8 7 0.000000548 0.000001851 0.000000187 9 7 -0.000000016 0.000000042 -0.000000027 10 7 -0.000001774 -0.000001391 -0.000000216 11 6 0.000001184 0.000001396 0.000000280 12 6 0.000000037 0.000002075 0.000000097 13 6 0.000000494 0.000001966 0.000000154 14 6 0.000000377 0.000000518 0.000000139 15 6 -0.000000100 0.000000355 0.000000022 16 6 0.000000163 -0.000000945 0.000000003 17 6 -0.000000583 -0.000001699 -0.000000195 18 6 -0.000001585 -0.000001470 -0.000000219 19 6 -0.000001680 -0.000000506 -0.000000212 20 6 -0.000001364 0.000000111 -0.000000101 21 6 0.000000212 0.000000699 -0.000000033 22 6 0.000000431 0.000000170 0.000000094 23 6 0.000001498 -0.000000705 0.000000057 24 6 0.000000482 -0.000000461 0.000000038 25 6 0.000000048 -0.000000641 -0.000000053 26 6 0.000000553 -0.000000991 -0.000000040 27 6 0.000000098 -0.000001164 -0.000000035 28 6 -0.000000911 -0.000001040 -0.000000148 29 6 -0.000001447 -0.000000689 -0.000000161 30 6 -0.000000966 -0.000000540 -0.000000119 31 6 -0.000001384 -0.000001279 -0.000000282 32 1 0.000001758 0.000001061 0.000000247 33 1 -0.000000690 0.000002515 0.000000140 34 1 0.000000907 -0.000001121 0.000000011 35 1 -0.000002022 -0.000002083 -0.000000352 36 1 -0.000000529 0.000001134 0.000000073 37 1 0.000002004 -0.000001060 0.000000097 38 1 0.000001328 -0.000001059 0.000000044 39 1 0.000000521 -0.000001421 -0.000000073 40 1 -0.000002223 -0.000000626 -0.000000239 41 1 -0.000001407 -0.000000265 -0.000000142 42 1 -0.000000309 0.000002190 0.000000124 43 1 0.000000993 0.000002394 0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002586 RMS 0.000001009 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 0.000000034 Search for a local minimum. Step number 36 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 36 DE= 9.09D-12 DEPred=-3.45D-11 R=-2.63D-01 Trust test=-2.63D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00186 0.00199 0.00339 0.00946 0.01113 Eigenvalues --- 0.01249 0.01491 0.01569 0.01598 0.01795 Eigenvalues --- 0.01867 0.01908 0.01948 0.02032 0.02092 Eigenvalues --- 0.02100 0.02146 0.02153 0.02159 0.02190 Eigenvalues --- 0.02197 0.02213 0.02223 0.02234 0.02365 Eigenvalues --- 0.02452 0.02495 0.02526 0.02543 0.02599 Eigenvalues --- 0.02823 0.03305 0.04698 0.04955 0.05101 Eigenvalues --- 0.05489 0.05849 0.06497 0.06647 0.06779 Eigenvalues --- 0.07857 0.08149 0.09181 0.10111 0.12150 Eigenvalues --- 0.12993 0.15220 0.15841 0.15893 0.15954 Eigenvalues --- 0.15984 0.16000 0.16006 0.16009 0.16103 Eigenvalues --- 0.16694 0.17695 0.18729 0.20483 0.20715 Eigenvalues --- 0.22002 0.22498 0.22794 0.22922 0.23760 Eigenvalues --- 0.23965 0.24235 0.24450 0.24582 0.24901 Eigenvalues --- 0.24998 0.25103 0.25405 0.25957 0.27650 Eigenvalues --- 0.29076 0.29974 0.30433 0.31021 0.32407 Eigenvalues --- 0.33233 0.33288 0.34417 0.34740 0.34990 Eigenvalues --- 0.35094 0.35126 0.35253 0.35358 0.35408 Eigenvalues --- 0.35435 0.35457 0.35595 0.35709 0.35758 Eigenvalues --- 0.35981 0.36030 0.36585 0.40233 0.40457 Eigenvalues --- 0.42032 0.42542 0.43984 0.45818 0.46498 Eigenvalues --- 0.46669 0.47887 0.48378 0.48909 0.50140 Eigenvalues --- 0.50574 0.51114 0.51433 0.52386 0.53274 Eigenvalues --- 0.54973 0.56344 0.56802 0.58003 0.60291 Eigenvalues --- 0.64379 0.68060 1.28426 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.37224401D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.85626735D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 -0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99445 0.00000 0.00000 0.00000 0.00000 2.99445 R26 2.54457 0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73731 0.00000 0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 -0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86584 0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 -0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 -0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 0.00000 0.00000 0.00000 0.00000 1.94977 A9 2.00075 0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 -0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 -0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A16 1.88917 -0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90510 0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87636 -0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00702 -0.00000 0.00000 -0.00000 -0.00000 2.00702 A23 2.00702 0.00000 0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 -0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 -0.00000 0.00000 0.00000 0.00000 2.11061 A26 2.02757 -0.00000 0.00000 -0.00000 -0.00000 2.02757 A27 2.16568 0.00000 0.00000 -0.00000 -0.00000 2.16568 A28 1.94971 -0.00000 0.00000 0.00000 0.00000 1.94971 A29 2.07594 -0.00000 0.00000 0.00000 0.00000 2.07595 A30 2.09360 0.00000 0.00000 -0.00000 -0.00000 2.09360 A31 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A32 2.08227 -0.00000 0.00000 0.00000 0.00000 2.08227 A33 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A34 2.10872 0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A36 2.08248 -0.00000 0.00000 0.00000 0.00000 2.08248 A37 2.03576 -0.00000 0.00000 0.00000 0.00000 2.03576 A38 2.06335 -0.00000 0.00000 -0.00000 -0.00000 2.06335 A39 2.16897 0.00000 0.00000 -0.00000 -0.00000 2.16897 A40 2.12817 -0.00000 0.00000 -0.00000 -0.00000 2.12817 A41 2.06145 0.00000 0.00000 -0.00000 -0.00000 2.06145 A42 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A43 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A44 2.19279 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2.10217 A63 2.07330 -0.00000 0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 -0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A67 2.09649 0.00000 0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 -0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A70 2.08892 -0.00000 0.00000 0.00000 0.00000 2.08892 A71 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A72 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A74 2.07937 -0.00000 0.00000 0.00000 0.00000 2.07937 A75 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D2 3.13356 0.00000 0.00000 0.00001 0.00001 3.13356 D3 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D4 3.12251 -0.00000 0.00000 0.00000 0.00000 3.12251 D5 -0.85005 0.00000 0.00000 -0.00001 -0.00001 -0.85005 D6 1.68447 0.00000 0.00000 -0.00001 -0.00001 1.68446 D7 2.90724 0.00000 0.00000 -0.00001 -0.00001 2.90723 D8 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D9 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D10 0.00716 0.00000 0.00000 -0.00000 -0.00000 0.00716 D11 -3.13135 0.00000 0.00000 0.00000 0.00000 -3.13134 D12 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D13 3.11910 -0.00000 0.00000 -0.00000 -0.00000 3.11910 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13676 -0.00000 0.00000 -0.00000 -0.00000 -3.13676 D16 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D17 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D18 -3.12111 -0.00000 0.00000 -0.00000 -0.00000 -3.12111 D19 0.01754 -0.00000 0.00000 -0.00000 -0.00000 0.01754 D20 -0.84124 0.00000 0.00000 0.00001 0.00001 -0.84124 D21 -2.99320 0.00000 0.00000 0.00001 0.00001 -2.99320 D22 1.21678 0.00000 0.00000 0.00001 0.00001 1.21679 D23 2.27331 0.00000 0.00000 0.00001 0.00001 2.27331 D24 0.12135 0.00000 0.00000 0.00001 0.00001 0.12135 D25 -1.95185 0.00000 0.00000 0.00001 0.00001 -1.95184 D26 -0.00409 -0.00000 0.00000 -0.00000 -0.00000 -0.00409 D27 -3.13128 -0.00000 0.00000 -0.00000 -0.00000 -3.13129 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D30 1.17320 0.00000 0.00000 0.00000 0.00000 1.17320 D31 -1.31925 0.00000 0.00000 0.00001 0.00001 -1.31924 D32 -2.62473 0.00000 0.00000 0.00001 0.00001 -2.62472 D33 -3.00036 0.00000 0.00000 0.00000 0.00000 -3.00036 D34 0.79038 -0.00000 0.00000 0.00001 0.00001 0.79038 D35 -0.51510 0.00000 0.00000 0.00000 0.00000 -0.51509 D36 -0.90243 0.00000 0.00000 0.00000 0.00000 -0.90242 D37 2.88831 -0.00000 0.00000 0.00001 0.00001 2.88832 D38 1.58283 0.00000 0.00000 0.00001 0.00001 1.58284 D39 -0.03396 0.00000 0.00000 -0.00000 -0.00000 -0.03396 D40 -2.58420 0.00000 0.00000 -0.00000 -0.00000 -2.58420 D41 2.44758 0.00000 0.00000 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-0.22674 D60 -2.56738 -0.00000 0.00000 -0.00000 -0.00000 -2.56739 D61 2.28237 -0.00000 0.00000 -0.00000 -0.00000 2.28237 D62 -0.05827 -0.00000 0.00000 0.00000 0.00000 -0.05827 D63 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13134 D64 -0.20466 -0.00000 0.00000 -0.00000 -0.00000 -0.20466 D65 -0.02725 -0.00000 0.00000 0.00000 0.00000 -0.02725 D66 2.91993 0.00000 0.00000 0.00000 0.00000 2.91993 D67 -2.84012 -0.00000 0.00000 -0.00000 -0.00000 -2.84012 D68 0.47926 -0.00000 0.00000 -0.00000 -0.00000 0.47926 D69 0.49219 -0.00000 0.00000 -0.00000 -0.00000 0.49219 D70 -2.47161 -0.00000 0.00000 -0.00000 -0.00000 -2.47161 D71 -0.25770 0.00000 0.00000 0.00000 0.00000 -0.25770 D72 2.69418 0.00000 0.00000 0.00000 0.00000 2.69418 D73 2.77576 -0.00000 0.00000 0.00000 0.00000 2.77576 D74 -0.25339 -0.00000 0.00000 0.00000 0.00000 -0.25339 D75 -0.06648 -0.00000 0.00000 -0.00002 -0.00002 -0.06651 D76 3.05891 0.00000 0.00000 -0.00002 -0.00002 3.05889 D77 1.26683 -0.00000 0.00000 -0.00002 -0.00002 1.26681 D78 -1.89096 -0.00000 0.00000 -0.00002 -0.00002 -1.89098 D79 -2.68234 -0.00000 0.00000 -0.00002 -0.00002 -2.68236 D80 0.44306 -0.00000 0.00000 -0.00002 -0.00002 0.44304 D81 0.00812 0.00000 0.00000 0.00000 0.00000 0.00812 D82 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D83 -3.12163 0.00000 0.00000 -0.00000 -0.00000 -3.12163 D84 0.00999 -0.00000 0.00000 -0.00000 -0.00000 0.00998 D85 -2.95342 -0.00000 0.00000 -0.00002 -0.00002 -2.95344 D86 0.18857 -0.00000 0.00000 -0.00002 -0.00002 0.18855 D87 0.19857 -0.00000 0.00000 -0.00002 -0.00002 0.19854 D88 -2.94262 -0.00000 0.00000 -0.00002 -0.00002 -2.94265 D89 -3.13238 0.00000 0.00000 -0.00000 -0.00000 -3.13238 D90 0.02164 -0.00000 0.00000 -0.00000 -0.00000 0.02164 D91 0.00882 0.00000 0.00000 -0.00000 -0.00000 0.00882 D92 -3.12035 -0.00000 0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 0.00000 0.00000 0.00000 0.00000 3.12459 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-8.252078D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702820 5.253451 7.299968 2 9 0 -1.095068 8.018707 3.886556 3 9 0 3.921133 9.708296 4.018145 4 8 0 3.114607 5.637903 4.848992 5 1 0 3.291261 5.419318 3.912306 6 7 0 5.239012 7.464286 0.932092 7 7 0 4.373505 6.037475 2.444589 8 7 0 4.968093 7.082800 3.068169 9 7 0 2.058782 7.509280 8.470588 10 7 0 -0.511629 9.399483 15.388732 11 6 0 4.559909 6.315733 1.166711 12 6 0 5.473096 7.920360 2.151361 13 6 0 4.956315 7.167527 4.518577 14 6 0 3.554943 6.926157 5.049160 15 6 0 2.442621 8.032166 4.944371 16 6 0 1.083253 7.559935 4.602602 17 6 0 0.139087 8.436339 4.210685 18 6 0 0.379416 9.855945 4.369380 19 6 0 1.668171 10.259554 4.336061 20 6 0 2.682277 9.397530 4.456950 21 6 0 3.103850 7.548848 6.300879 22 6 0 2.322989 6.880697 7.361964 23 6 0 1.047526 5.474358 8.868850 24 6 0 1.335536 6.724885 9.341059 25 6 0 0.939868 7.282839 10.648899 26 6 0 0.403833 6.470887 11.656248 27 6 0 0.026653 7.010271 12.875428 28 6 0 0.187918 8.381317 13.106378 29 6 0 0.728945 9.202097 12.110907 30 6 0 1.100548 8.651697 10.894310 31 6 0 -0.198951 8.944578 14.368679 32 1 0 4.193111 5.666415 0.385234 33 1 0 5.989583 8.831756 2.412235 34 1 0 0.852075 6.506180 4.686048 35 1 0 -0.453370 10.488360 4.671727 36 1 0 3.744834 8.323874 6.708295 37 1 0 0.485801 4.683679 9.344104 38 1 0 0.287407 5.404421 11.498568 39 1 0 -0.386156 6.374521 13.650261 40 1 0 0.854443 10.263523 12.292081 41 1 0 1.520022 9.281003 10.118666 42 1 0 5.344801 8.140592 4.805529 43 1 0 5.602130 6.386953 4.928657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208282 0.000000 3 F 5.961286 5.294742 0.000000 4 O 2.854511 4.931113 4.231890 0.000000 5 H 3.745252 5.098761 4.336275 0.977940 0.000000 6 N 7.611984 7.011191 4.036844 4.815691 4.105765 7 N 5.596602 5.992481 4.019409 2.743289 1.925503 8 N 5.649483 6.189312 2.981913 2.948638 2.508288 9 N 2.566286 5.587453 5.303609 4.211030 5.163804 10 N 9.355291 11.599440 12.207989 11.763724 12.728395 11 C 6.848959 6.502033 4.477521 4.013420 3.154571 12 C 6.916325 6.794214 3.014994 4.248446 3.757199 13 C 4.688822 6.143548 2.788824 2.416777 2.489217 14 C 3.360721 4.916087 2.989546 1.376067 1.905919 15 C 3.717177 3.692478 2.419360 2.488606 2.934677 16 C 3.602710 2.338434 3.607022 2.807367 3.151833 17 C 4.703159 1.342615 3.994849 4.134295 4.373517 18 C 5.614508 2.404717 3.562152 5.050067 5.326483 19 C 5.817819 3.585936 2.341109 4.869798 5.122682 20 C 5.120106 4.061383 1.350514 3.804655 4.061241 21 C 2.868783 4.866275 3.246850 2.399959 3.205511 22 C 1.742522 5.005661 4.661599 2.913113 3.869537 23 C 1.714526 5.990633 7.050758 4.523144 5.441020 24 C 2.542846 6.110108 6.627176 4.952302 5.916141 25 C 3.989468 7.100124 7.664052 6.408918 7.374514 26 C 4.706027 8.062913 9.010706 7.374341 8.331367 27 C 6.081259 9.114551 10.044789 8.708762 9.670903 28 C 6.767043 9.315722 9.914320 9.180211 10.145696 29 C 6.299633 8.506902 8.714304 8.433876 9.385730 30 C 4.982981 7.370890 7.506913 7.048777 7.999742 31 C 8.198038 10.561022 11.166553 10.608403 11.573452 32 H 7.361089 6.764419 5.441399 4.592289 3.648921 33 H 7.420953 7.281960 2.761477 4.940037 4.601727 34 H 3.020873 2.591967 4.485394 2.428890 2.780212 35 H 6.241882 2.669729 4.491319 6.024020 6.347769 36 H 3.734622 5.610703 3.030613 3.326956 4.057059 37 H 2.446276 6.588353 8.087900 5.294073 6.157614 38 H 4.433331 8.166301 9.363975 7.229415 8.159334 39 H 6.778409 9.926522 11.065462 9.500541 10.452921 40 H 7.123325 8.915865 8.841429 9.050098 9.981234 41 H 4.919314 6.875412 6.569952 6.601844 7.521223 42 H 5.274641 6.506249 2.259314 3.352478 3.524231 43 H 4.702400 6.971446 3.832246 2.599076 2.703591 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181981 6.620937 6.150781 0.000000 10 N 15.678307 14.237923 13.681763 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811965 15.410901 12 C 1.322655 2.200078 1.340549 7.194384 14.602491 13 C 3.609829 2.432717 1.452929 4.912319 12.370946 14 C 4.480616 2.871164 2.438412 3.779511 11.382491 15 C 4.923482 3.735775 3.286250 3.585380 10.939919 16 C 5.545460 4.219083 4.204060 3.989428 11.057495 17 C 6.140301 5.177252 5.143608 4.763552 11.238318 18 C 6.414877 5.851348 5.517194 5.014680 11.064738 19 C 5.670223 5.359333 4.752767 4.981054 11.298353 20 C 4.764341 4.266125 3.537180 4.479233 11.388806 21 C 5.778403 4.332117 3.760720 2.408604 9.954176 22 C 7.084280 5.394091 5.047187 1.301525 8.877406 23 C 9.193503 7.256057 7.183720 2.306980 7.768297 24 C 9.300246 7.567237 7.257598 1.376982 6.865846 25 C 10.626943 8.980618 8.586856 2.459326 5.390087 26 C 11.805648 10.039960 9.744845 3.737051 4.831788 27 C 13.039099 11.342128 10.982050 4.876595 3.509242 28 C 13.212409 11.691300 11.193832 5.074558 2.595219 29 C 12.178941 10.804413 10.209452 4.229187 3.510288 30 C 10.852770 9.431022 8.869488 2.845656 4.833025 31 C 14.570676 13.097424 12.564478 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562970 16.160919 33 H 2.150385 3.228120 2.128976 7.341919 14.525066 34 H 5.852809 4.200511 4.460003 4.096961 11.170422 35 H 7.452054 6.933199 6.600113 5.442166 10.772337 36 H 6.027934 4.878733 4.035734 2.571383 9.727507 37 H 10.054191 8.034321 8.076763 3.349824 7.731183 38 H 11.849551 9.953466 9.787615 4.091071 5.633148 39 H 13.949263 12.179287 11.880669 5.839042 3.491192 40 H 12.494380 11.279023 10.588657 4.862108 3.493131 41 H 10.075936 8.806491 8.150509 2.478997 5.649358 42 H 3.933459 3.307651 2.068636 4.962775 12.160870 43 H 4.155122 2.793251 2.085096 5.134219 12.484652 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056597 3.614553 1.517768 0.000000 15 C 4.658301 4.122764 2.692129 1.572100 0.000000 16 C 5.043859 5.040755 3.893796 2.590432 1.479084 17 C 5.771171 5.740967 4.991028 3.827762 2.451105 18 C 6.345605 5.883169 5.310165 4.373755 2.813112 19 C 5.827576 4.972142 4.517281 3.896146 2.435378 20 C 4.883508 3.909788 3.185586 2.686996 1.469433 21 C 5.477258 4.792687 2.598774 1.469024 1.584593 22 C 6.610912 6.176930 3.886068 2.620848 2.680476 23 C 8.506920 8.407928 6.088540 4.794256 4.887761 24 C 8.796815 8.380950 6.046677 4.835978 4.718632 25 C 10.195680 9.652189 7.329802 6.190552 5.946546 26 C 11.283945 10.869282 8.494512 7.334193 7.186344 27 C 12.574850 12.062240 9.703775 8.585243 8.353613 28 C 12.881638 12.172017 9.897536 8.852860 8.474902 29 C 11.949176 11.105961 8.924886 7.939423 7.460875 30 C 10.585371 9.802713 7.597346 6.570185 6.130804 31 C 14.277589 13.508664 11.258738 10.247887 9.829954 32 H 1.080214 3.136533 4.463221 4.873029 5.426484 33 H 3.150503 1.079563 2.876453 4.063515 4.430801 34 H 5.115666 5.456958 4.160554 2.759299 2.219280 35 H 7.404655 6.933244 6.349494 5.375716 3.807097 36 H 5.950305 4.890334 2.756753 2.177706 2.211850 37 H 9.280718 9.331923 7.031409 5.735407 5.865081 38 H 11.217488 10.981421 8.580648 7.388325 7.382919 39 H 13.427808 12.997890 10.609359 9.477104 9.302811 40 H 12.372929 11.386684 9.318685 8.419657 7.841563 41 H 9.908139 8.997560 6.901875 5.948622 5.402232 42 H 4.145740 2.666378 1.086333 2.176649 2.907522 43 H 3.904297 3.175117 1.092950 2.120433 3.562229 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448524 0.000000 19 C 2.775089 2.382840 1.350889 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639523 3.734483 4.059054 3.642747 2.644886 22 C 3.100386 4.137633 4.645981 4.582745 3.860395 23 C 4.748872 5.594381 6.315846 6.620384 6.126056 24 C 4.818084 5.539070 5.952755 6.136329 5.728112 25 C 6.054342 6.589569 6.809358 7.017349 6.771126 26 C 7.169489 7.705160 8.034778 8.338926 8.098546 27 C 8.358122 8.782032 8.976367 9.282953 9.144514 28 C 8.590141 8.895997 8.862637 9.090511 9.059091 29 C 7.693951 7.959134 7.776948 7.902442 7.901693 30 C 6.385753 6.755858 6.674201 6.776285 6.670663 31 C 9.946736 10.176316 10.057390 10.289254 10.331942 32 H 5.571609 6.224280 6.926027 6.563633 5.725619 33 H 5.521531 6.133439 6.029374 4.941084 3.929279 34 H 1.082038 2.111832 3.397736 3.856984 3.429582 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478730 4.387723 4.375364 3.699579 2.711148 37 H 5.577782 6.368254 7.177154 7.587416 7.136469 38 H 7.268698 7.894793 8.405347 8.762439 8.441843 39 H 9.242538 9.676392 9.941889 10.298935 10.152381 40 H 8.154130 8.316206 7.947387 7.997526 8.091984 41 H 5.794809 6.125738 5.889468 5.866689 5.780955 42 H 4.305709 5.247929 5.271405 4.269427 2.964867 43 H 4.680005 5.878801 6.294715 5.551959 4.220383 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612277 2.217241 1.367388 0.000000 25 C 4.864038 3.588689 2.539837 1.475911 0.000000 26 C 6.093609 4.721438 3.029357 2.508523 1.400482 27 C 7.279005 5.973963 4.410655 3.779734 2.421918 28 C 7.450537 6.309413 5.210181 4.270647 2.794868 29 C 6.490750 5.521081 4.950603 3.765181 2.421881 30 C 5.131189 4.136215 3.768393 2.486044 1.399935 31 C 8.828701 7.727473 6.621500 5.706019 4.230254 32 H 6.302769 7.324384 9.050046 9.460068 10.887573 33 H 5.009477 6.461452 8.796814 8.608581 9.784754 34 H 2.960629 3.076423 4.312620 4.685156 6.013859 35 H 4.893739 5.287796 6.708856 6.258322 6.924094 36 H 1.085133 2.128775 4.479197 3.910617 4.947722 37 H 4.931998 3.482963 1.080081 2.211014 2.943518 38 H 6.288632 4.840917 2.738264 2.738073 2.162428 39 H 8.220256 6.865738 5.072241 4.653622 3.404636 40 H 6.951532 6.156800 5.889983 4.632703 3.404676 41 H 4.481559 3.742410 4.034333 2.678142 2.147181 42 H 2.758277 4.153799 6.487369 6.216869 7.367778 43 H 3.078051 4.113092 6.091171 6.147138 7.433739 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918119 13.235191 13.610282 12.727643 11.354141 33 H 11.055591 12.180015 12.174848 11.039733 9.791868 34 H 6.984687 8.246294 8.652121 7.900105 6.573241 35 H 8.102988 8.923466 8.717467 7.641579 6.671471 36 H 6.251246 7.320106 7.320548 6.249406 4.962100 37 H 2.923498 4.253715 5.283556 5.303812 4.304210 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610077 9.730550 9.775249 8.706403 7.439634 43 H 8.502342 9.727571 10.008312 9.124564 7.809117 31 32 33 34 35 31 C 0.000000 32 H 15.019098 0.000000 33 H 13.463553 4.165985 0.000000 34 H 10.040109 5.510420 6.080504 0.000000 35 H 9.822366 7.950784 7.025759 4.190722 0.000000 36 H 8.638298 6.873438 4.873703 3.970082 5.143688 37 H 6.623481 9.745321 9.774916 5.015292 7.510491 38 H 4.583317 11.782587 11.261567 6.924099 8.544059 39 H 2.675138 14.051051 13.152235 9.050285 9.876348 40 H 2.676101 13.192919 11.226352 8.483476 7.735032 41 H 4.596810 10.721490 8.920083 6.136703 5.917866 42 H 11.083024 5.194897 2.573190 4.782277 6.256893 43 H 11.371368 4.811154 3.529811 4.757741 7.318240 36 37 38 39 40 36 H 0.000000 37 H 5.551559 0.000000 38 H 6.589668 2.280470 0.000000 39 H 8.309990 4.707678 2.454498 0.000000 40 H 6.579913 6.321481 4.956013 4.302101 0.000000 41 H 4.182883 4.775452 4.295504 4.955130 2.476303 42 H 2.492791 7.493918 8.823868 10.686073 8.984353 43 H 3.219988 6.969515 8.507372 10.579513 9.580623 41 42 43 41 H 0.000000 42 H 6.645216 0.000000 43 H 7.209391 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251284 0.0642729 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1503424016 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1162166268 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000013 -0.000014 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 62. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1768 1313. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 62. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2234 212. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001691 -0.000000466 0.000000216 2 9 0.000000029 -0.000002519 -0.000000134 3 9 -0.000001408 0.000001082 -0.000000084 4 8 0.000001663 0.000000681 0.000000043 5 1 0.000001750 0.000000608 0.000000316 6 7 0.000000509 0.000001985 0.000000061 7 7 0.000001320 0.000001396 0.000000187 8 7 0.000000573 0.000001728 0.000000173 9 7 -0.000000193 0.000000128 0.000000030 10 7 -0.000001796 -0.000001408 -0.000000273 11 6 0.000001219 0.000001260 0.000000456 12 6 -0.000000040 0.000002136 0.000000087 13 6 0.000000492 0.000002023 0.000000131 14 6 0.000000184 0.000000201 0.000000123 15 6 0.000000235 0.000000681 0.000000117 16 6 0.000000017 -0.000000956 -0.000000078 17 6 -0.000000826 -0.000001903 -0.000000282 18 6 -0.000001234 -0.000001081 -0.000000218 19 6 -0.000001734 -0.000000964 -0.000000141 20 6 -0.000001606 0.000000424 -0.000000246 21 6 0.000000399 0.000000772 -0.000000150 22 6 0.000000403 0.000000167 0.000000044 23 6 0.000001562 -0.000000605 0.000000103 24 6 0.000000404 -0.000000604 0.000000044 25 6 0.000000063 -0.000000665 -0.000000070 26 6 0.000000620 -0.000000978 -0.000000129 27 6 0.000000132 -0.000001395 -0.000000042 28 6 -0.000000883 -0.000001101 -0.000000276 29 6 -0.000001433 -0.000000531 -0.000000390 30 6 -0.000000982 -0.000000599 -0.000000119 31 6 -0.000001456 -0.000001136 0.000000066 32 1 0.000001737 0.000001072 0.000000240 33 1 -0.000000641 0.000002518 0.000000157 34 1 0.000000901 -0.000001206 -0.000000001 35 1 -0.000002063 -0.000002100 -0.000000276 36 1 -0.000000525 0.000001100 0.000000125 37 1 0.000002058 -0.000001032 0.000000083 38 1 0.000001413 -0.000001034 0.000000103 39 1 0.000000582 -0.000001431 -0.000000014 40 1 -0.000002318 -0.000000595 -0.000000245 41 1 -0.000001486 -0.000000256 -0.000000140 42 1 -0.000000299 0.000002192 0.000000137 43 1 0.000000968 0.000002412 0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002519 RMS 0.000001024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000110 Search for a local minimum. Step number 37 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 37 DE= -3.27D-11 DEPred=-8.25D-12 R= 3.97D+00 Trust test= 3.97D+00 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00186 0.00278 0.00413 0.00918 0.01112 Eigenvalues --- 0.01228 0.01498 0.01567 0.01605 0.01796 Eigenvalues --- 0.01867 0.01906 0.01930 0.02019 0.02092 Eigenvalues --- 0.02099 0.02143 0.02152 0.02160 0.02190 Eigenvalues --- 0.02198 0.02213 0.02224 0.02234 0.02359 Eigenvalues --- 0.02462 0.02501 0.02530 0.02546 0.02593 Eigenvalues --- 0.02846 0.03316 0.04587 0.04953 0.05098 Eigenvalues --- 0.05453 0.05826 0.06456 0.06603 0.06744 Eigenvalues --- 0.07806 0.08153 0.09156 0.09924 0.12126 Eigenvalues --- 0.12971 0.15083 0.15822 0.15854 0.15951 Eigenvalues --- 0.15978 0.16000 0.16003 0.16007 0.16103 Eigenvalues --- 0.16599 0.17666 0.18741 0.20625 0.20747 Eigenvalues --- 0.22000 0.22373 0.22776 0.22922 0.23762 Eigenvalues --- 0.23962 0.24216 0.24437 0.24557 0.24903 Eigenvalues --- 0.24995 0.25118 0.25333 0.25960 0.27658 Eigenvalues --- 0.29041 0.29819 0.30413 0.30887 0.32396 Eigenvalues --- 0.33255 0.33556 0.34370 0.34740 0.34986 Eigenvalues --- 0.35085 0.35131 0.35255 0.35370 0.35405 Eigenvalues --- 0.35433 0.35455 0.35590 0.35726 0.35779 Eigenvalues --- 0.35986 0.36032 0.36523 0.40121 0.40428 Eigenvalues --- 0.42032 0.42542 0.43984 0.45817 0.46438 Eigenvalues --- 0.46631 0.47823 0.48297 0.48870 0.50166 Eigenvalues --- 0.50356 0.51167 0.51304 0.52421 0.53262 Eigenvalues --- 0.55047 0.56357 0.56849 0.57991 0.60392 Eigenvalues --- 0.64374 0.68300 1.28326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-2.50147657D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86227511D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99445 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 0.00000 0.00000 -0.00000 -0.00000 2.54457 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73731 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 -0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86583 A3 1.79405 -0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 -0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 -0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 -0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92536 -0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 0.00000 0.00000 -0.00000 -0.00000 1.90511 A18 1.96091 0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 -0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00702 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 -0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 -0.00000 0.00000 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2.10217 A63 2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 A64 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A65 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A66 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A67 2.09649 -0.00000 0.00000 0.00000 0.00000 2.09649 A68 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A69 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 -0.00000 0.00000 -0.00000 -0.00000 2.08892 A71 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09956 A73 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A74 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A75 2.09622 -0.00000 0.00000 0.00000 0.00000 2.09622 A76 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A77 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D2 3.13356 -0.00000 0.00000 -0.00001 -0.00001 3.13355 D3 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00838 D4 3.12251 0.00000 0.00000 -0.00000 -0.00000 3.12251 D5 -0.85005 0.00000 0.00000 -0.00000 -0.00000 -0.85005 D6 1.68446 -0.00000 0.00000 0.00000 0.00000 1.68446 D7 2.90723 0.00000 0.00000 0.00000 0.00000 2.90724 D8 -0.00806 -0.00000 0.00000 0.00000 0.00000 -0.00806 D9 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D10 0.00716 0.00000 0.00000 -0.00000 -0.00000 0.00716 D11 -3.13134 -0.00000 0.00000 0.00000 0.00000 -3.13134 D12 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D13 3.11910 0.00000 0.00000 0.00001 0.00001 3.11911 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13676 0.00000 0.00000 0.00000 0.00000 -3.13676 D16 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D17 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13432 D18 -3.12111 -0.00000 0.00000 -0.00001 -0.00001 -3.12112 D19 0.01754 0.00000 0.00000 -0.00001 -0.00001 0.01753 D20 -0.84124 0.00000 0.00000 0.00001 0.00001 -0.84123 D21 -2.99320 0.00000 0.00000 0.00001 0.00001 -2.99319 D22 1.21679 0.00000 0.00000 0.00001 0.00001 1.21680 D23 2.27331 0.00000 0.00000 0.00002 0.00002 2.27333 D24 0.12135 0.00000 0.00000 0.00002 0.00002 0.12137 D25 -1.95184 0.00000 0.00000 0.00002 0.00002 -1.95183 D26 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00409 D27 -3.13129 0.00000 0.00000 0.00001 0.00001 -3.13128 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D30 1.17320 -0.00000 0.00000 -0.00001 -0.00001 1.17320 D31 -1.31924 -0.00000 0.00000 -0.00001 -0.00001 -1.31926 D32 -2.62472 0.00000 0.00000 -0.00001 -0.00001 -2.62473 D33 -3.00036 0.00000 0.00000 -0.00001 -0.00001 -3.00036 D34 0.79038 -0.00000 0.00000 -0.00001 -0.00001 0.79037 D35 -0.51509 0.00000 0.00000 -0.00001 -0.00001 -0.51510 D36 -0.90242 0.00000 0.00000 -0.00001 -0.00001 -0.90243 D37 2.88832 -0.00000 0.00000 -0.00001 -0.00001 2.88830 D38 1.58284 0.00000 0.00000 -0.00001 -0.00001 1.58283 D39 -0.03396 -0.00000 0.00000 0.00001 0.00001 -0.03395 D40 -2.58420 -0.00000 0.00000 0.00001 0.00001 -2.58419 D41 2.44757 -0.00000 0.00000 0.00002 0.00002 2.44759 D42 -0.10267 -0.00000 0.00000 0.00002 0.00002 -0.10265 D43 0.07934 0.00000 0.00000 -0.00001 -0.00001 0.07933 D44 2.67346 0.00000 0.00000 -0.00001 -0.00001 2.67346 D45 -2.39485 0.00000 0.00000 -0.00001 -0.00001 -2.39486 D46 0.19927 0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89189 -0.00000 0.00000 -0.00001 -0.00001 -2.89190 D48 0.26652 -0.00000 0.00000 -0.00000 -0.00000 0.26651 D49 -0.27039 -0.00000 0.00000 -0.00001 -0.00001 -0.27040 D50 2.88801 0.00000 0.00000 -0.00000 -0.00000 2.88801 D51 2.28730 -0.00000 0.00000 -0.00001 -0.00001 2.28729 D52 -0.83748 0.00000 0.00000 -0.00000 -0.00000 -0.83749 D53 0.05085 -0.00000 0.00000 0.00001 0.00001 0.05086 D54 3.08343 0.00000 0.00000 0.00001 0.00001 3.08344 D55 -2.52206 0.00000 0.00000 0.00001 0.00001 -2.52204 D56 0.51053 0.00000 0.00000 0.00001 0.00001 0.51054 D57 1.21007 0.00000 0.00000 0.00002 0.00002 1.21009 D58 -2.04053 0.00000 0.00000 0.00001 0.00001 -2.04051 D59 -0.22674 0.00000 0.00000 0.00001 0.00001 -0.22674 D60 -2.56739 0.00000 0.00000 0.00001 0.00001 -2.56738 D61 2.28237 0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 0.00000 0.00000 0.00000 0.00000 -0.05827 D63 3.13134 0.00000 0.00000 0.00000 0.00000 3.13135 D64 -0.20466 0.00000 0.00000 0.00000 0.00000 -0.20465 D65 -0.02725 0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 0.00000 0.00000 0.00000 0.00000 -2.84012 D68 0.47926 0.00000 0.00000 0.00000 0.00000 0.47926 D69 0.49219 0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47161 0.00000 0.00000 0.00000 0.00000 -2.47161 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 0.00000 -0.00001 -0.00001 2.69418 D73 2.77576 0.00000 0.00000 -0.00001 -0.00001 2.77576 D74 -0.25339 -0.00000 0.00000 -0.00000 -0.00000 -0.25340 D75 -0.06651 0.00000 0.00000 0.00007 0.00007 -0.06643 D76 3.05889 0.00000 0.00000 0.00006 0.00006 3.05895 D77 1.26681 0.00000 0.00000 0.00007 0.00007 1.26688 D78 -1.89098 0.00000 0.00000 0.00006 0.00006 -1.89092 D79 -2.68236 0.00000 0.00000 0.00007 0.00007 -2.68229 D80 0.44304 0.00000 0.00000 0.00006 0.00006 0.44309 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D83 -3.12163 -0.00000 0.00000 0.00000 0.00000 -3.12163 D84 0.00998 0.00000 0.00000 0.00000 0.00000 0.00999 D85 -2.95344 0.00000 0.00000 0.00004 0.00004 -2.95340 D86 0.18855 0.00000 0.00000 0.00004 0.00004 0.18860 D87 0.19854 0.00000 0.00000 0.00004 0.00004 0.19859 D88 -2.94265 0.00000 0.00000 0.00005 0.00005 -2.94260 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13238 D90 0.02164 0.00000 0.00000 0.00000 0.00000 0.02164 D91 0.00882 -0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12035 0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12459 0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000378 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-8.945558D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702908 5.253413 7.299995 2 9 0 -1.095076 8.018796 3.886687 3 9 0 3.921161 9.708279 4.018122 4 8 0 3.114589 5.637898 4.848971 5 1 0 3.291225 5.419320 3.912280 6 7 0 5.238993 7.464269 0.932061 7 7 0 4.373460 6.037471 2.444557 8 7 0 4.968077 7.082779 3.068138 9 7 0 2.058796 7.509271 8.470580 10 7 0 -0.511749 9.399510 15.388667 11 6 0 4.559863 6.315731 1.166679 12 6 0 5.473096 7.920331 2.151331 13 6 0 4.956316 7.167497 4.518547 14 6 0 3.554949 6.926141 5.049147 15 6 0 2.442646 8.032174 4.944394 16 6 0 1.083259 7.559972 4.602658 17 6 0 0.139097 8.436399 4.210782 18 6 0 0.379460 9.855999 4.369487 19 6 0 1.668222 10.259579 4.336128 20 6 0 2.682315 9.397537 4.456974 21 6 0 3.103892 7.548828 6.300882 22 6 0 2.323031 6.880678 7.361970 23 6 0 1.047599 5.474325 8.868870 24 6 0 1.335567 6.724869 9.341059 25 6 0 0.939870 7.282833 10.648886 26 6 0 0.403900 6.470872 11.656262 27 6 0 0.026689 7.010264 12.875429 28 6 0 0.187858 8.381329 13.106338 29 6 0 0.728820 9.202119 12.110839 30 6 0 1.100456 8.651710 10.894256 31 6 0 -0.199043 8.944598 14.368626 32 1 0 4.193044 5.666425 0.385202 33 1 0 5.989606 8.831713 2.412207 34 1 0 0.852062 6.506221 4.686102 35 1 0 -0.453302 10.488428 4.671872 36 1 0 3.744899 8.323834 6.708298 37 1 0 0.485890 4.683640 9.344133 38 1 0 0.287552 5.404392 11.498614 39 1 0 -0.386067 6.374507 13.650284 40 1 0 0.854243 10.263559 12.291982 41 1 0 1.519880 9.281022 10.118591 42 1 0 5.344819 8.140555 4.805500 43 1 0 5.602128 6.386912 4.928615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208333 0.000000 3 F 5.961306 5.294739 0.000000 4 O 2.854504 4.931120 4.231887 0.000000 5 H 3.745249 5.098781 4.336265 0.977940 0.000000 6 N 7.611988 7.011258 4.036835 4.815693 4.105766 7 N 5.596595 5.992518 4.019392 2.743286 1.925501 8 N 5.649471 6.189343 2.981904 2.948638 2.508287 9 N 2.566286 5.587361 5.303623 4.211032 5.163805 10 N 9.355289 11.599232 12.208002 11.763726 12.728393 11 C 6.848961 6.502093 4.477505 4.013420 3.154571 12 C 6.916322 6.794265 3.014991 4.248449 3.757201 13 C 4.688799 6.143558 2.788825 2.416777 2.489219 14 C 3.360714 4.916090 2.989550 1.376066 1.905919 15 C 3.717201 3.692479 2.419362 2.488608 2.934681 16 C 3.602750 2.338435 3.607020 2.807373 3.151846 17 C 4.703206 1.342615 3.994846 4.134301 4.373532 18 C 5.614552 2.404717 3.562152 5.050071 5.326494 19 C 5.817853 3.585934 2.341109 4.869797 5.122684 20 C 5.120134 4.061384 1.350514 3.804656 4.061240 21 C 2.868783 4.866266 3.246867 2.399961 3.205513 22 C 1.742523 5.005633 4.661616 2.913113 3.869538 23 C 1.714526 5.990621 7.050778 4.523139 5.441017 24 C 2.542846 6.110028 6.627192 4.952301 5.916139 25 C 3.989467 7.100000 7.664066 6.408919 7.374511 26 C 4.706027 8.062834 9.010721 7.374340 8.331366 27 C 6.081258 9.114438 10.044803 8.708763 9.670902 28 C 6.767042 9.315542 9.914334 9.180212 10.145693 29 C 6.299631 8.506676 8.714316 8.433878 9.385726 30 C 4.982980 7.370683 7.506926 7.048778 7.999738 31 C 8.198037 10.560825 11.166566 10.608405 11.573449 32 H 7.361095 6.764485 5.441380 4.592289 3.648920 33 H 7.420950 7.282009 2.761485 4.940040 4.601729 34 H 3.020911 2.591968 4.485392 2.428896 2.780228 35 H 6.241927 2.669732 4.491319 6.024023 6.347781 36 H 3.734611 5.610695 3.030643 3.326957 4.057061 37 H 2.446277 6.588356 8.087921 5.294067 6.157609 38 H 4.433332 8.166285 9.363990 7.229414 8.159335 39 H 6.778409 9.926440 11.065477 9.500542 10.452922 40 H 7.123323 8.915593 8.841440 9.050100 9.981229 41 H 4.919311 6.875161 6.569963 6.601845 7.521217 42 H 5.274620 6.506250 2.259319 3.352478 3.524232 43 H 4.702359 6.971456 3.832248 2.599079 2.703598 6 7 8 9 10 6 N 0.000000 7 N 2.252230 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181989 6.620938 6.150788 0.000000 10 N 15.678317 14.237926 13.681782 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811968 15.410901 12 C 1.322655 2.200078 1.340549 7.194395 14.602513 13 C 3.609828 2.432717 1.452929 4.912331 12.370979 14 C 4.480622 2.871164 2.438414 3.779513 11.382498 15 C 4.923503 3.735781 3.286257 3.585353 10.939877 16 C 5.545500 4.219103 4.204079 3.989369 11.057393 17 C 6.140357 5.177280 5.143633 4.763474 11.238162 18 C 6.414930 5.851371 5.517215 5.014605 11.064582 19 C 5.670259 5.359342 4.752778 4.981007 11.298257 20 C 4.764361 4.266126 3.537184 4.479214 11.388765 21 C 5.778412 4.332117 3.760721 2.408605 9.954181 22 C 7.084288 5.394089 5.047188 1.301525 8.877407 23 C 9.193508 7.256051 7.183715 2.306981 7.768294 24 C 9.300252 7.567235 7.257601 1.376982 6.865846 25 C 10.626950 8.980617 8.586863 2.459327 5.390087 26 C 11.805653 10.039957 9.744845 3.737047 4.831788 27 C 13.039105 11.342126 10.982055 4.876593 3.509242 28 C 13.212418 11.691300 11.193846 5.074559 2.595220 29 C 12.178951 10.804416 10.209473 4.229191 3.510289 30 C 10.852780 9.431024 8.869507 2.845661 4.833025 31 C 14.570685 13.097426 12.564494 6.476492 1.159833 32 H 2.150652 2.100279 3.131275 8.562969 16.160909 33 H 2.150385 3.228121 2.128976 7.341935 14.525100 34 H 5.852848 4.200534 4.460022 4.096900 11.170318 35 H 7.452111 6.933223 6.600133 5.442076 10.772133 36 H 6.027942 4.878732 4.035734 2.571399 9.727535 37 H 10.054194 8.034314 8.076755 3.349824 7.731178 38 H 11.849552 9.953460 9.787605 4.091065 5.633148 39 H 13.949267 12.179285 11.880670 5.839039 3.491191 40 H 12.494393 11.279028 10.588686 4.862114 3.493132 41 H 10.075948 8.806494 8.150535 2.479006 5.649359 42 H 3.933458 3.307650 2.068635 4.962789 12.160911 43 H 4.155118 2.793256 2.085096 5.134239 12.484707 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056600 3.614559 1.517768 0.000000 15 C 4.658316 4.122782 2.692127 1.572100 0.000000 16 C 5.043894 5.040787 3.893801 2.590433 1.479085 17 C 5.771219 5.741011 4.991035 3.827764 2.451106 18 C 6.345648 5.883210 5.310168 4.373755 2.813111 19 C 5.827601 4.972171 4.517280 3.896144 2.435376 20 C 4.883518 3.909806 3.185585 2.686997 1.469433 21 C 5.477263 4.792694 2.598770 1.469024 1.584591 22 C 6.610915 6.176936 3.886066 2.620847 2.680471 23 C 8.506920 8.407930 6.088531 4.794252 4.887766 24 C 8.796815 8.380958 6.046682 4.835977 4.718616 25 C 10.195680 9.652201 7.329816 6.190553 5.946519 26 C 11.283946 10.869286 8.494513 7.334191 7.186329 27 C 12.574850 12.062249 9.703784 8.585242 8.353590 28 C 12.881637 12.172035 9.897562 8.852864 8.474864 29 C 11.949174 11.105986 8.924926 7.939432 7.460825 30 C 10.585369 9.802736 7.597382 6.570192 6.130756 31 C 14.277588 13.508685 11.258769 10.247893 9.829913 32 H 1.080214 3.136533 4.463222 4.873031 5.426499 33 H 3.150503 1.079563 2.876452 4.063522 4.430819 34 H 5.115702 5.456988 4.160560 2.759299 2.219280 35 H 7.404702 6.933286 6.349494 5.375714 3.807095 36 H 5.950310 4.890340 2.756748 2.177708 2.211851 37 H 9.280717 9.331923 7.031396 5.735402 5.865090 38 H 11.217489 10.981417 8.580631 7.388317 7.382917 39 H 13.427809 12.997895 10.609359 9.477102 9.302795 40 H 12.372927 11.386716 9.318739 8.419669 7.841502 41 H 9.908137 8.997590 6.901926 5.948633 5.402170 42 H 4.145739 2.666377 1.086333 2.176649 2.907515 43 H 3.904298 3.175111 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775085 2.382838 1.350888 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639516 3.734475 4.059047 3.642743 2.644891 22 C 3.100367 4.137610 4.645962 4.582736 3.860397 23 C 4.748869 5.594375 6.315847 6.620391 6.126068 24 C 4.818039 5.539008 5.952701 6.136299 5.728104 25 C 6.054275 6.589472 6.809266 7.017296 6.771106 26 C 7.169449 7.705101 8.034723 8.338895 8.098537 27 C 8.358065 8.781948 8.976286 9.282906 9.144496 28 C 8.590049 8.895860 8.862502 9.090429 9.059057 29 C 7.693832 7.958957 7.776770 7.902331 7.901645 30 C 6.385640 6.755693 6.674037 6.776183 6.670618 31 C 9.946638 10.176168 10.057241 10.289163 10.331903 32 H 5.571645 6.224332 6.926073 6.563658 5.725628 33 H 5.521562 6.133482 6.029416 4.941117 3.929301 34 H 1.082038 2.111833 3.397737 3.856980 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478726 4.387717 4.375357 3.699579 2.711159 37 H 5.577788 6.368262 7.177168 7.587432 7.136486 38 H 7.268692 7.894783 8.405338 8.762437 8.441848 39 H 9.242498 9.676331 9.941831 10.298902 10.152371 40 H 8.153988 8.315992 7.947166 7.997386 8.091922 41 H 5.794667 6.125533 5.889258 5.866554 5.780895 42 H 4.305707 5.247928 5.271399 4.269419 2.964860 43 H 4.680010 5.878808 6.294716 5.551955 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093606 4.721435 3.029358 2.508522 1.400482 27 C 7.279004 5.973961 4.410656 3.779733 2.421918 28 C 7.450540 6.309413 5.210179 4.270647 2.794868 29 C 6.490758 5.521083 4.950599 3.765181 2.421881 30 C 5.131198 4.136217 3.768389 2.486044 1.399935 31 C 8.828706 7.727474 6.621498 5.706019 4.230254 32 H 6.302774 7.324387 9.050047 9.460067 10.887568 33 H 5.009485 6.461460 8.796817 8.608593 9.784772 34 H 2.960622 3.076400 4.312608 4.685105 6.013787 35 H 4.893726 5.287770 6.708854 6.258253 6.923978 36 H 1.085133 2.128778 4.479196 3.910627 4.947738 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288624 4.840911 2.738269 2.738072 2.162428 39 H 8.220252 6.865735 5.072243 4.653622 3.404636 40 H 6.951544 6.156804 5.889978 4.632703 3.404676 41 H 4.481573 3.742415 4.034327 2.678142 2.147181 42 H 2.758271 4.153797 6.487361 6.216877 7.367797 43 H 3.078043 4.113088 6.091153 6.147147 7.433763 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435387 2.454557 3.720984 32 H 11.918119 13.235188 13.610273 12.727629 11.354129 33 H 11.055598 12.180028 12.174875 11.039771 9.791903 34 H 6.984643 8.246235 8.652028 7.899986 6.573128 35 H 8.102916 8.923360 8.717291 7.641350 6.671264 36 H 6.251247 7.320113 7.320571 6.249445 4.962139 37 H 2.923502 4.253716 5.283552 5.303804 4.304202 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084066 2.147630 41 H 3.392165 3.871191 3.392693 2.145007 1.083332 42 H 8.610079 9.730561 9.775282 8.706454 7.439681 43 H 8.502344 9.727586 10.008355 9.124629 7.809176 31 32 33 34 35 31 C 0.000000 32 H 15.019088 0.000000 33 H 13.463584 4.165985 0.000000 34 H 10.040009 5.510459 6.080532 0.000000 35 H 9.822173 7.950836 7.025800 4.190722 0.000000 36 H 8.638324 6.873442 4.873710 3.970076 5.143675 37 H 6.623476 9.745322 9.774917 5.015290 7.510504 38 H 4.583318 11.782592 11.261561 6.924090 8.544044 39 H 2.675138 14.051051 13.152241 9.050242 9.876271 40 H 2.676101 13.192901 11.226402 8.483337 7.734747 41 H 4.596811 10.721473 8.920129 6.136566 5.917603 42 H 11.083062 5.194896 2.573189 4.782276 6.256882 43 H 11.371418 4.811156 3.529802 4.757748 7.318236 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589652 2.280485 0.000000 39 H 8.309989 4.707683 2.454499 0.000000 40 H 6.579965 6.321471 4.956013 4.302101 0.000000 41 H 4.182943 4.775442 4.295504 4.955130 2.476303 42 H 2.492784 7.493907 8.823849 10.686074 8.984421 43 H 3.219975 6.969492 8.507347 10.579515 9.580708 41 42 43 41 H 0.000000 42 H 6.645281 0.000000 43 H 7.209471 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251303 0.0642734 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1513455640 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1172197696 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000002 0.000012 -0.000006 Rot= 1.000000 -0.000000 0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1874 1313. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1955 1832. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001634 -0.000000337 0.000000139 2 9 -0.000000139 -0.000002577 -0.000000185 3 9 -0.000001339 0.000001090 -0.000000134 4 8 0.000001479 0.000000666 0.000000033 5 1 0.000001780 0.000000667 0.000000346 6 7 0.000000530 0.000001913 0.000000121 7 7 0.000001341 0.000001301 0.000000238 8 7 0.000000723 0.000001840 0.000000195 9 7 0.000000106 0.000000077 0.000000042 10 7 -0.000001796 -0.000001344 -0.000000146 11 6 0.000001204 0.000001416 0.000000238 12 6 -0.000000155 0.000002130 0.000000017 13 6 0.000000448 0.000001934 0.000000125 14 6 0.000000628 0.000000843 0.000000258 15 6 -0.000000285 -0.000000028 -0.000000241 16 6 0.000000198 -0.000000896 -0.000000030 17 6 -0.000000528 -0.000001721 -0.000000157 18 6 -0.000001665 -0.000001506 -0.000000297 19 6 -0.000001855 -0.000000258 -0.000000279 20 6 -0.000001119 -0.000000050 0.000000241 21 6 0.000000008 0.000000733 0.000000058 22 6 0.000000532 0.000000135 0.000000067 23 6 0.000001397 -0.000000744 0.000000002 24 6 0.000000553 -0.000000444 0.000000025 25 6 -0.000000018 -0.000000643 -0.000000076 26 6 0.000000582 -0.000001057 0.000000034 27 6 0.000000029 -0.000001087 0.000000013 28 6 -0.000000914 -0.000000990 -0.000000083 29 6 -0.000001438 -0.000000702 -0.000000061 30 6 -0.000001020 -0.000000450 -0.000000109 31 6 -0.000001299 -0.000001435 -0.000000564 32 1 0.000001753 0.000001070 0.000000270 33 1 -0.000000673 0.000002433 0.000000144 34 1 0.000000946 -0.000001086 -0.000000001 35 1 -0.000002000 -0.000002121 -0.000000332 36 1 -0.000000551 0.000001098 0.000000039 37 1 0.000002000 -0.000001053 0.000000097 38 1 0.000001330 -0.000001053 0.000000033 39 1 0.000000532 -0.000001411 -0.000000118 40 1 -0.000002206 -0.000000652 -0.000000254 41 1 -0.000001371 -0.000000268 -0.000000118 42 1 -0.000000286 0.000002154 0.000000144 43 1 0.000000923 0.000002413 0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002577 RMS 0.000001009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000065 Search for a local minimum. Step number 38 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 38 DE= 3.23D-11 DEPred=-8.95D-11 R=-3.61D-01 Trust test=-3.61D-01 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00185 0.00231 0.00288 0.00928 0.01113 Eigenvalues --- 0.01240 0.01492 0.01568 0.01588 0.01796 Eigenvalues --- 0.01869 0.01906 0.01956 0.02038 0.02092 Eigenvalues --- 0.02099 0.02139 0.02152 0.02159 0.02190 Eigenvalues --- 0.02198 0.02213 0.02223 0.02238 0.02363 Eigenvalues --- 0.02445 0.02493 0.02527 0.02545 0.02603 Eigenvalues --- 0.02805 0.03321 0.04796 0.05000 0.05116 Eigenvalues --- 0.05492 0.05865 0.06506 0.06663 0.06835 Eigenvalues --- 0.07790 0.08161 0.09188 0.10049 0.12105 Eigenvalues --- 0.12990 0.15273 0.15843 0.15928 0.15965 Eigenvalues --- 0.15983 0.16001 0.16006 0.16012 0.16104 Eigenvalues --- 0.16716 0.17724 0.18798 0.20497 0.20726 Eigenvalues --- 0.22005 0.22496 0.22769 0.22934 0.23762 Eigenvalues --- 0.23952 0.24262 0.24481 0.24595 0.24904 Eigenvalues --- 0.25000 0.25128 0.25461 0.25963 0.27705 Eigenvalues --- 0.29144 0.30061 0.30494 0.31034 0.32333 Eigenvalues --- 0.33293 0.33479 0.34412 0.34728 0.34995 Eigenvalues --- 0.35108 0.35125 0.35258 0.35356 0.35405 Eigenvalues --- 0.35435 0.35472 0.35595 0.35720 0.35780 Eigenvalues --- 0.35985 0.36033 0.36540 0.40342 0.40423 Eigenvalues --- 0.42058 0.42542 0.43987 0.45816 0.46482 Eigenvalues --- 0.46665 0.47890 0.48355 0.48943 0.50130 Eigenvalues --- 0.50571 0.51208 0.51556 0.52449 0.53316 Eigenvalues --- 0.55083 0.56420 0.56911 0.58030 0.60369 Eigenvalues --- 0.64389 0.68217 1.28437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-8.10954458D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.67383 0.32617 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 -0.00000 0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 -0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 -0.00000 0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 0.00000 2.60039 R7 2.56014 0.00000 -0.00000 0.00000 0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 -0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 -0.00000 0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 -0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 -0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 -0.00000 0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 -0.00000 0.00000 -0.00000 2.79507 R24 2.77683 -0.00000 -0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54457 -0.00000 0.00000 -0.00000 0.00000 2.54457 R27 2.04476 -0.00000 -0.00000 0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 -0.00000 0.00000 -0.00000 2.73732 R29 2.55281 0.00000 0.00000 -0.00000 0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 0.00000 -0.00000 0.00000 2.52553 R32 2.79147 -0.00000 -0.00000 0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 0.00000 0.00000 -0.00000 0.00000 2.58399 R35 2.04106 -0.00000 -0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 0.00000 0.00000 -0.00000 0.00000 2.78907 R37 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 -0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 -0.00000 -0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 -0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 -0.00000 0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 -0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 -0.00000 -0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 0.00000 1.55395 A2 1.86583 -0.00000 -0.00000 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0.02164 -0.00000 -0.00000 0.00000 -0.00000 0.02164 D91 0.00882 0.00000 -0.00000 0.00000 0.00000 0.00882 D92 -3.12035 -0.00000 -0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 0.00000 -0.00000 0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 -0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 0.00000 0.00000 3.12459 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 -0.00000 0.00000 -3.13955 D103 3.13403 0.00000 0.00000 -0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 -0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.497904D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702879 5.253426 7.299986 2 9 0 -1.095075 8.018766 3.886650 3 9 0 3.921149 9.708284 4.018123 4 8 0 3.114596 5.637900 4.848977 5 1 0 3.291238 5.419319 3.912288 6 7 0 5.239002 7.464273 0.932070 7 7 0 4.373473 6.037474 2.444567 8 7 0 4.968083 7.082787 3.068147 9 7 0 2.058793 7.509274 8.470583 10 7 0 -0.511713 9.399501 15.388687 11 6 0 4.559878 6.315732 1.166689 12 6 0 5.473099 7.920339 2.151340 13 6 0 4.956316 7.167508 4.518556 14 6 0 3.554947 6.926147 5.049150 15 6 0 2.442638 8.032171 4.944386 16 6 0 1.083257 7.559959 4.602641 17 6 0 0.139093 8.436379 4.210755 18 6 0 0.379444 9.855981 4.369457 19 6 0 1.668203 10.259570 4.336108 20 6 0 2.682302 9.397534 4.456965 21 6 0 3.103879 7.548835 6.300880 22 6 0 2.323019 6.880684 7.361968 23 6 0 1.047576 5.474337 8.868863 24 6 0 1.335558 6.724875 9.341059 25 6 0 0.939870 7.282835 10.648890 26 6 0 0.403877 6.470878 11.656256 27 6 0 0.026675 7.010266 12.875427 28 6 0 0.187876 8.381325 13.106351 29 6 0 0.728862 9.202112 12.110861 30 6 0 1.100488 8.651706 10.894274 31 6 0 -0.199015 8.944592 14.368642 32 1 0 4.193064 5.666423 0.385212 33 1 0 5.989604 8.831724 2.412214 34 1 0 0.852067 6.506206 4.686084 35 1 0 -0.453326 10.488404 4.671833 36 1 0 3.744879 8.323848 6.708297 37 1 0 0.485861 4.683654 9.344122 38 1 0 0.287502 5.404402 11.498597 39 1 0 -0.386100 6.374512 13.650274 40 1 0 0.854311 10.263547 12.292015 41 1 0 1.519930 9.281016 10.118617 42 1 0 5.344813 8.140569 4.805508 43 1 0 5.602129 6.386927 4.928629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208312 0.000000 3 F 5.961300 5.294738 0.000000 4 O 2.854506 4.931118 4.231887 0.000000 5 H 3.745250 5.098777 4.336266 0.977940 0.000000 6 N 7.611988 7.011244 4.036836 4.815693 4.105767 7 N 5.596596 5.992507 4.019393 2.743286 1.925501 8 N 5.649475 6.189337 2.981905 2.948638 2.508287 9 N 2.566286 5.587388 5.303622 4.211032 5.163805 10 N 9.355290 11.599292 12.208003 11.763725 12.728393 11 C 6.848960 6.502077 4.477506 4.013420 3.154571 12 C 6.916324 6.794255 3.014992 4.248449 3.757201 13 C 4.688807 6.143556 2.788826 2.416777 2.489218 14 C 3.360716 4.916089 2.989550 1.376066 1.905919 15 C 3.717193 3.692479 2.419361 2.488607 2.934679 16 C 3.602735 2.338435 3.607019 2.807371 3.151842 17 C 4.703187 1.342615 3.994846 4.134299 4.373528 18 C 5.614534 2.404717 3.562151 5.050070 5.326492 19 C 5.817839 3.585934 2.341109 4.869797 5.122684 20 C 5.120124 4.061384 1.350514 3.804655 4.061240 21 C 2.868783 4.866268 3.246865 2.399961 3.205513 22 C 1.742523 5.005639 4.661613 2.913113 3.869538 23 C 1.714526 5.990619 7.050773 4.523141 5.441018 24 C 2.542846 6.110049 6.627191 4.952301 5.916140 25 C 3.989467 7.100034 7.664066 6.408918 7.374512 26 C 4.706027 8.062853 9.010720 7.374340 8.331366 27 C 6.081258 9.114467 10.044803 8.708762 9.670902 28 C 6.767042 9.315594 9.914334 9.180211 10.145694 29 C 6.299631 8.506744 8.714317 8.433878 9.385728 30 C 4.982980 7.370746 7.506926 7.048778 7.999740 31 C 8.198037 10.560882 11.166567 10.608404 11.573450 32 H 7.361092 6.764466 5.441380 4.592288 3.648920 33 H 7.420953 7.282001 2.761486 4.940041 4.601729 34 H 3.020897 2.591968 4.485391 2.428894 2.780222 35 H 6.241907 2.669731 4.491319 6.024021 6.347778 36 H 3.734615 5.610697 3.030638 3.326957 4.057060 37 H 2.446277 6.588348 8.087916 5.294069 6.157611 38 H 4.433331 8.166282 9.363988 7.229414 8.159334 39 H 6.778409 9.926458 11.065476 9.500541 10.452921 40 H 7.123324 8.915677 8.841442 9.050100 9.981231 41 H 4.919312 6.875241 6.569965 6.601845 7.521219 42 H 5.274627 6.506250 2.259320 3.352478 3.524232 43 H 4.702373 6.971453 3.832248 2.599078 2.703595 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181988 6.620937 6.150786 0.000000 10 N 15.678316 14.237924 13.681777 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410901 12 C 1.322655 2.200078 1.340549 7.194393 14.602508 13 C 3.609829 2.432717 1.452929 4.912327 12.370969 14 C 4.480621 2.871163 2.438414 3.779513 11.382496 15 C 4.923498 3.735777 3.286255 3.585362 10.939890 16 C 5.545490 4.219095 4.204074 3.989388 11.057424 17 C 6.140345 5.177271 5.143628 4.763497 11.238208 18 C 6.414920 5.851364 5.517211 5.014626 11.064626 19 C 5.670252 5.359338 4.752776 4.981021 11.298285 20 C 4.764357 4.266123 3.537183 4.479220 11.388778 21 C 5.778410 4.332116 3.760721 2.408605 9.954180 22 C 7.084287 5.394089 5.047188 1.301525 8.877407 23 C 9.193507 7.256052 7.183717 2.306981 7.768295 24 C 9.300251 7.567235 7.257600 1.376982 6.865846 25 C 10.626949 8.980617 8.586861 2.459327 5.390087 26 C 11.805653 10.039958 9.744846 3.737049 4.831788 27 C 13.039105 11.342126 10.982054 4.876594 3.509242 28 C 13.212417 11.691299 11.193842 5.074559 2.595220 29 C 12.178950 10.804414 10.209467 4.229189 3.510289 30 C 10.852779 9.431023 8.869502 2.845660 4.833025 31 C 14.570684 13.097425 12.564490 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562969 16.160911 33 H 2.150385 3.228120 2.128976 7.341933 14.525093 34 H 5.852838 4.200524 4.460016 4.096921 11.170351 35 H 7.452100 6.933215 6.600129 5.442100 10.772189 36 H 6.027941 4.878732 4.035734 2.571394 9.727526 37 H 10.054194 8.034315 8.076758 3.349824 7.731179 38 H 11.849553 9.953462 9.787609 4.091067 5.633148 39 H 13.949267 12.179285 11.880670 5.839040 3.491191 40 H 12.494391 11.279026 10.588678 4.862113 3.493132 41 H 10.075946 8.806492 8.150527 2.479003 5.649358 42 H 3.933459 3.307651 2.068636 4.962784 12.160899 43 H 4.155119 2.793255 2.085096 5.134232 12.484690 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056599 3.614558 1.517768 0.000000 15 C 4.658310 4.122779 2.692127 1.572100 0.000000 16 C 5.043883 5.040780 3.893800 2.590433 1.479085 17 C 5.771206 5.741003 4.991034 3.827763 2.451106 18 C 6.345637 5.883203 5.310168 4.373755 2.813112 19 C 5.827594 4.972167 4.517280 3.896145 2.435376 20 C 4.883514 3.909804 3.185585 2.686997 1.469433 21 C 5.477262 4.792693 2.598772 1.469024 1.584592 22 C 6.610914 6.176936 3.886067 2.620847 2.680473 23 C 8.506920 8.407931 6.088534 4.794254 4.887764 24 C 8.796815 8.380957 6.046681 4.835977 4.718621 25 C 10.195680 9.652199 7.329812 6.190553 5.946528 26 C 11.283946 10.869287 8.494514 7.334191 7.186334 27 C 12.574850 12.062248 9.703782 8.585243 8.353597 28 C 12.881637 12.172031 9.897554 8.852863 8.474876 29 C 11.949174 11.105980 8.924913 7.939429 7.460842 30 C 10.585370 9.802731 7.597370 6.570190 6.130772 31 C 14.277588 13.508681 11.258759 10.247891 9.829926 32 H 1.080214 3.136533 4.463221 4.873030 5.426492 33 H 3.150503 1.079563 2.876452 4.063522 4.430817 34 H 5.115689 5.456981 4.160558 2.759298 2.219280 35 H 7.404690 6.933279 6.349494 5.375714 3.807095 36 H 5.950308 4.890340 2.756750 2.177707 2.211852 37 H 9.280717 9.331924 7.031401 5.735404 5.865086 38 H 11.217488 10.981420 8.580637 7.388320 7.382917 39 H 13.427808 12.997895 10.609360 9.477103 9.302800 40 H 12.372928 11.386708 9.318721 8.419665 7.841523 41 H 9.908138 8.997583 6.901909 5.948630 5.402191 42 H 4.145740 2.666378 1.086333 2.176649 2.907517 43 H 3.904298 3.175112 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639518 3.734477 4.059048 3.642743 2.644890 22 C 3.100372 4.137615 4.645965 4.582737 3.860396 23 C 4.748868 5.594372 6.315842 6.620385 6.126063 24 C 4.818052 5.539025 5.952714 6.136306 5.728106 25 C 6.054295 6.589499 6.809291 7.017310 6.771112 26 C 7.169459 7.705115 8.034735 8.338902 8.098539 27 C 8.358081 8.781969 8.976306 9.282918 9.144502 28 C 8.590077 8.895900 8.862540 9.090452 9.059068 29 C 7.693870 7.959011 7.776823 7.902365 7.901661 30 C 6.385676 6.755744 6.674086 6.776214 6.670633 31 C 9.946668 10.176211 10.057283 10.289189 10.331916 32 H 5.571632 6.224317 6.926060 6.563650 5.725624 33 H 5.521558 6.133476 6.029411 4.941115 3.929300 34 H 1.082038 2.111833 3.397737 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478727 4.387718 4.375358 3.699578 2.711156 37 H 5.577783 6.368254 7.177158 7.587423 7.136479 38 H 7.268691 7.894780 8.405334 8.762433 8.441845 39 H 9.242508 9.676344 9.941843 10.298909 10.152373 40 H 8.154035 8.316060 7.947235 7.997430 8.091943 41 H 5.794714 6.125599 5.889324 5.866597 5.780916 42 H 4.305708 5.247929 5.271401 4.269422 2.964863 43 H 4.680008 5.878806 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093608 4.721436 3.029357 2.508522 1.400482 27 C 7.279005 5.973962 4.410655 3.779733 2.421918 28 C 7.450539 6.309413 5.210179 4.270647 2.794868 29 C 6.490756 5.521082 4.950600 3.765181 2.421881 30 C 5.131195 4.136217 3.768390 2.486044 1.399935 31 C 8.828705 7.727474 6.621498 5.706019 4.230254 32 H 6.302772 7.324385 9.050045 9.460066 10.887569 33 H 5.009485 6.461460 8.796818 8.608591 9.784769 34 H 2.960624 3.076407 4.312611 4.685122 6.013811 35 H 4.893727 5.287774 6.708847 6.258268 6.924007 36 H 1.085133 2.128777 4.479197 3.910624 4.947733 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288627 4.840913 2.738267 2.738072 2.162428 39 H 8.220254 6.865736 5.072242 4.653622 3.404636 40 H 6.951540 6.156803 5.889979 4.632703 3.404676 41 H 4.481568 3.742413 4.034329 2.678142 2.147181 42 H 2.758273 4.153797 6.487364 6.216875 7.367791 43 H 3.078045 4.113089 6.091159 6.147144 7.433755 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918118 13.235188 13.610275 12.727633 11.354133 33 H 11.055598 12.180027 12.174870 11.039762 9.791895 34 H 6.984656 8.246253 8.652058 7.900025 6.573165 35 H 8.102930 8.923385 8.717339 7.641417 6.671324 36 H 6.251247 7.320111 7.320564 6.249432 4.962127 37 H 2.923500 4.253715 5.283553 5.303806 4.304204 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610079 9.730558 9.775272 8.706438 7.439666 43 H 8.502344 9.727582 10.008341 9.124608 7.809157 31 32 33 34 35 31 C 0.000000 32 H 15.019090 0.000000 33 H 13.463577 4.165985 0.000000 34 H 10.040041 5.510444 6.080527 0.000000 35 H 9.822226 7.950821 7.025796 4.190722 0.000000 36 H 8.638316 6.873440 4.873711 3.970078 5.143676 37 H 6.623477 9.745320 9.774918 5.015289 7.510492 38 H 4.583317 11.782589 11.261565 6.924091 8.544039 39 H 2.675138 14.051050 13.152242 9.050254 9.876286 40 H 2.676101 13.192906 11.226389 8.483383 7.734833 41 H 4.596811 10.721478 8.920117 6.136613 5.917683 42 H 11.083050 5.194896 2.573190 4.782276 6.256885 43 H 11.371402 4.811156 3.529803 4.757745 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589658 2.280480 0.000000 39 H 8.309990 4.707681 2.454499 0.000000 40 H 6.579949 6.321474 4.956013 4.302101 0.000000 41 H 4.182923 4.775445 4.295504 4.955130 2.476303 42 H 2.492787 7.493911 8.823856 10.686075 8.984399 43 H 3.219978 6.969500 8.507356 10.579515 9.580679 41 42 43 41 H 0.000000 42 H 6.645259 0.000000 43 H 7.209444 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251298 0.0642732 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1510963876 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1169705986 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000002 -0.000006 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 2247 2164. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 118. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1995 751. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001732 -0.000000353 0.000000137 2 9 -0.000000162 -0.000002583 -0.000000203 3 9 -0.000001422 0.000001101 -0.000000026 4 8 0.000001565 0.000000569 0.000000173 5 1 0.000001744 0.000000623 0.000000203 6 7 0.000000431 0.000001880 0.000000234 7 7 0.000001316 0.000001302 0.000000230 8 7 0.000000651 0.000001885 0.000000172 9 7 -0.000000091 -0.000000004 -0.000000083 10 7 -0.000001772 -0.000001421 -0.000000316 11 6 0.000001229 0.000001391 0.000000187 12 6 -0.000000018 0.000002091 0.000000093 13 6 0.000000437 0.000001897 0.000000163 14 6 0.000000540 0.000000811 0.000000122 15 6 -0.000000189 0.000000194 -0.000000016 16 6 0.000000077 -0.000000906 -0.000000064 17 6 -0.000000424 -0.000001762 -0.000000137 18 6 -0.000001477 -0.000001401 -0.000000209 19 6 -0.000001799 -0.000000596 -0.000000184 20 6 -0.000001264 0.000000212 -0.000000187 21 6 0.000000077 0.000000658 0.000000036 22 6 0.000000496 0.000000197 0.000000118 23 6 0.000001469 -0.000000698 0.000000076 24 6 0.000000528 -0.000000390 0.000000031 25 6 0.000000030 -0.000000634 -0.000000044 26 6 0.000000599 -0.000000976 -0.000000061 27 6 0.000000106 -0.000001292 -0.000000059 28 6 -0.000000885 -0.000001104 -0.000000254 29 6 -0.000001433 -0.000000619 -0.000000298 30 6 -0.000000993 -0.000000575 -0.000000149 31 6 -0.000001455 -0.000001150 0.000000038 32 1 0.000001747 0.000001063 0.000000249 33 1 -0.000000669 0.000002489 0.000000137 34 1 0.000000915 -0.000001102 0.000000007 35 1 -0.000002029 -0.000002068 -0.000000330 36 1 -0.000000541 0.000001123 0.000000041 37 1 0.000002009 -0.000001086 0.000000115 38 1 0.000001395 -0.000001076 0.000000068 39 1 0.000000560 -0.000001428 -0.000000029 40 1 -0.000002284 -0.000000588 -0.000000239 41 1 -0.000001440 -0.000000262 -0.000000140 42 1 -0.000000306 0.000002197 0.000000131 43 1 0.000000999 0.000002388 0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002583 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000048 Search for a local minimum. Step number 39 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 39 DE= -2.27D-11 DEPred=-2.50D-11 R= 9.10D-01 Trust test= 9.10D-01 RLast= 6.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00180 0.00265 0.00341 0.00941 0.01111 Eigenvalues --- 0.01237 0.01498 0.01565 0.01585 0.01796 Eigenvalues --- 0.01871 0.01900 0.01922 0.02032 0.02092 Eigenvalues --- 0.02099 0.02140 0.02152 0.02160 0.02190 Eigenvalues --- 0.02198 0.02213 0.02224 0.02236 0.02358 Eigenvalues --- 0.02456 0.02509 0.02524 0.02551 0.02602 Eigenvalues --- 0.02837 0.03323 0.04622 0.04979 0.05124 Eigenvalues --- 0.05469 0.05828 0.06494 0.06642 0.06774 Eigenvalues --- 0.07793 0.08167 0.09162 0.10026 0.12139 Eigenvalues --- 0.12963 0.15037 0.15832 0.15869 0.15953 Eigenvalues --- 0.15983 0.16000 0.16005 0.16009 0.16105 Eigenvalues --- 0.16689 0.17666 0.18820 0.20544 0.20710 Eigenvalues --- 0.22002 0.22394 0.22797 0.22920 0.23770 Eigenvalues --- 0.23947 0.24259 0.24437 0.24556 0.24920 Eigenvalues --- 0.25002 0.25142 0.25443 0.25964 0.27739 Eigenvalues --- 0.29189 0.29823 0.30438 0.30932 0.32347 Eigenvalues --- 0.33237 0.33502 0.34359 0.34731 0.34983 Eigenvalues --- 0.35080 0.35138 0.35250 0.35365 0.35409 Eigenvalues --- 0.35440 0.35443 0.35607 0.35690 0.35771 Eigenvalues --- 0.35980 0.36034 0.36547 0.40134 0.40482 Eigenvalues --- 0.42043 0.42543 0.44046 0.45820 0.46521 Eigenvalues --- 0.46650 0.47874 0.48461 0.48905 0.50149 Eigenvalues --- 0.50521 0.51213 0.51441 0.52471 0.53280 Eigenvalues --- 0.55087 0.56366 0.56838 0.58029 0.60396 Eigenvalues --- 0.64383 0.68209 1.28342 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-5.69016992D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79785720D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79507 -0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 -0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 -0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79148 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 -0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 -0.00000 1.55394 A2 1.86583 0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 -0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 -0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 -0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 -0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 -0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 -0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00703 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 -0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 0.00000 0.00000 -0.00000 -0.00000 2.11061 A26 2.02757 -0.00000 0.00000 -0.00000 -0.00000 2.02757 A27 2.16568 0.00000 0.00000 -0.00000 -0.00000 2.16568 A28 1.94970 -0.00000 0.00000 -0.00000 -0.00000 1.94970 A29 2.07594 -0.00000 0.00000 -0.00000 -0.00000 2.07594 A30 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A31 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A32 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A33 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A34 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A35 2.07580 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A36 2.08248 0.00000 0.00000 -0.00000 -0.00000 2.08248 A37 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 A38 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A39 2.16898 0.00000 0.00000 0.00000 0.00000 2.16898 A40 2.12818 -0.00000 0.00000 0.00000 0.00000 2.12818 A41 2.06145 -0.00000 0.00000 0.00000 0.00000 2.06145 A42 2.11561 -0.00000 0.00000 0.00000 0.00000 2.11561 A43 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A44 2.19278 -0.00000 0.00000 -0.00000 -0.00000 2.19278 A45 2.02782 0.00000 0.00000 0.00000 0.00000 2.02782 A46 2.13211 0.00000 0.00000 -0.00000 -0.00000 2.13210 A47 1.92843 -0.00000 0.00000 0.00000 0.00000 1.92843 A48 1.94508 0.00000 0.00000 0.00000 0.00000 1.94509 A49 1.99223 0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19564 -0.00000 0.00000 -0.00000 -0.00000 2.19564 A51 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A52 1.93193 0.00000 0.00000 0.00000 0.00000 1.93193 A53 2.10260 -0.00000 0.00000 0.00000 0.00000 2.10260 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99686 -0.00000 0.00000 -0.00000 -0.00000 1.99686 A56 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A57 2.20841 -0.00000 0.00000 -0.00000 -0.00000 2.20841 A58 2.11860 -0.00000 0.00000 -0.00000 -0.00000 2.11860 A59 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A60 2.07686 0.00000 0.00000 0.00000 0.00000 2.07686 A61 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A62 2.10217 -0.00000 0.00000 -0.00000 -0.00000 2.10217 A63 2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 A64 2.08883 -0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A66 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A67 2.09649 -0.00000 0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A69 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 -0.00000 0.00000 -0.00000 -0.00000 2.08892 A71 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09470 A72 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A73 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A74 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A75 2.09622 -0.00000 0.00000 0.00000 0.00000 2.09622 A76 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 A77 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D2 3.13355 -0.00000 0.00000 -0.00001 -0.00001 3.13355 D3 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00837 D4 3.12251 0.00000 0.00000 -0.00000 -0.00000 3.12251 D5 -0.85005 0.00000 0.00000 -0.00001 -0.00001 -0.85006 D6 1.68446 -0.00000 0.00000 -0.00000 -0.00000 1.68446 D7 2.90724 -0.00000 0.00000 -0.00000 -0.00000 2.90723 D8 -0.00806 -0.00000 0.00000 0.00000 0.00000 -0.00806 D9 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D10 0.00716 0.00000 0.00000 -0.00000 -0.00000 0.00716 D11 -3.13134 -0.00000 0.00000 0.00000 0.00000 -3.13134 D12 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D13 3.11911 -0.00000 0.00000 0.00000 0.00000 3.11911 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13676 0.00000 0.00000 0.00000 0.00000 -3.13676 D16 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D17 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13432 D18 -3.12111 0.00000 0.00000 -0.00000 -0.00000 -3.12112 D19 0.01754 0.00000 0.00000 -0.00001 -0.00001 0.01753 D20 -0.84123 0.00000 0.00000 0.00001 0.00001 -0.84122 D21 -2.99319 0.00000 0.00000 0.00001 0.00001 -2.99318 D22 1.21680 0.00000 0.00000 0.00001 0.00001 1.21681 D23 2.27333 0.00000 0.00000 0.00002 0.00002 2.27334 D24 0.12137 0.00000 0.00000 0.00002 0.00002 0.12139 D25 -1.95183 0.00000 0.00000 0.00002 0.00002 -1.95181 D26 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00409 D27 -3.13128 0.00000 0.00000 0.00001 0.00001 -3.13128 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D30 1.17320 0.00000 0.00000 -0.00000 -0.00000 1.17320 D31 -1.31925 -0.00000 0.00000 -0.00000 -0.00000 -1.31926 D32 -2.62473 0.00000 0.00000 -0.00000 -0.00000 -2.62473 D33 -3.00036 0.00000 0.00000 -0.00000 -0.00000 -3.00036 D34 0.79037 -0.00000 0.00000 -0.00001 -0.00001 0.79037 D35 -0.51510 0.00000 0.00000 -0.00000 -0.00000 -0.51510 D36 -0.90243 0.00000 0.00000 -0.00000 -0.00000 -0.90243 D37 2.88831 -0.00000 0.00000 -0.00001 -0.00001 2.88830 D38 1.58283 0.00000 0.00000 -0.00000 -0.00000 1.58283 D39 -0.03395 -0.00000 0.00000 0.00001 0.00001 -0.03395 D40 -2.58419 -0.00000 0.00000 0.00001 0.00001 -2.58419 D41 2.44759 -0.00000 0.00000 0.00001 0.00001 2.44759 D42 -0.10266 -0.00000 0.00000 0.00001 0.00001 -0.10265 D43 0.07933 0.00000 0.00000 -0.00001 -0.00001 0.07933 D44 2.67346 0.00000 0.00000 -0.00000 -0.00000 2.67345 D45 -2.39485 0.00000 0.00000 -0.00000 -0.00000 -2.39486 D46 0.19927 0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89190 -0.00000 0.00000 -0.00000 -0.00000 -2.89190 D48 0.26651 -0.00000 0.00000 0.00000 0.00000 0.26651 D49 -0.27040 -0.00000 0.00000 -0.00000 -0.00000 -0.27040 D50 2.88801 0.00000 0.00000 0.00000 0.00000 2.88801 D51 2.28729 -0.00000 0.00000 -0.00000 -0.00000 2.28729 D52 -0.83749 -0.00000 0.00000 0.00000 0.00000 -0.83749 D53 0.05086 -0.00000 0.00000 0.00000 0.00000 0.05086 D54 3.08344 0.00000 0.00000 0.00000 0.00000 3.08344 D55 -2.52204 -0.00000 0.00000 0.00000 0.00000 -2.52204 D56 0.51054 0.00000 0.00000 0.00000 0.00000 0.51054 D57 1.21009 0.00000 0.00000 0.00000 0.00000 1.21009 D58 -2.04051 0.00000 0.00000 0.00000 0.00000 -2.04051 D59 -0.22674 0.00000 0.00000 0.00000 0.00000 -0.22673 D60 -2.56738 0.00000 0.00000 0.00000 0.00000 -2.56738 D61 2.28238 0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 0.00000 0.00000 0.00000 0.00000 -0.05826 D63 3.13135 0.00000 0.00000 0.00000 0.00000 3.13135 D64 -0.20465 0.00000 0.00000 0.00000 0.00000 -0.20465 D65 -0.02725 -0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 0.00000 0.00000 0.00000 0.00000 -2.84012 D68 0.47926 0.00000 0.00000 0.00000 0.00000 0.47926 D69 0.49219 0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47161 -0.00000 0.00000 0.00000 0.00000 -2.47161 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 0.00000 0.00000 -0.00000 -0.00000 2.69418 D73 2.77576 0.00000 0.00000 -0.00000 -0.00000 2.77575 D74 -0.25339 -0.00000 0.00000 -0.00000 -0.00000 -0.25339 D75 -0.06646 0.00000 0.00000 0.00005 0.00005 -0.06641 D76 3.05893 0.00000 0.00000 0.00004 0.00004 3.05897 D77 1.26685 0.00000 0.00000 0.00005 0.00005 1.26690 D78 -1.89094 0.00000 0.00000 0.00004 0.00004 -1.89090 D79 -2.68232 0.00000 0.00000 0.00005 0.00005 -2.68227 D80 0.44307 0.00000 0.00000 0.00004 0.00004 0.44311 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D83 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12162 D84 0.00999 0.00000 0.00000 0.00000 0.00000 0.00999 D85 -2.95342 0.00000 0.00000 0.00003 0.00003 -2.95339 D86 0.18858 0.00000 0.00000 0.00003 0.00003 0.18861 D87 0.19857 0.00000 0.00000 0.00003 0.00003 0.19860 D88 -2.94262 0.00000 0.00000 0.00003 0.00003 -2.94259 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02164 0.00000 0.00000 0.00000 0.00000 0.02164 D91 0.00882 -0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12035 0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13578 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12459 0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.650065D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702943 5.253397 7.300007 2 9 0 -1.095077 8.018819 3.886733 3 9 0 3.921170 9.708271 4.018118 4 8 0 3.114585 5.637894 4.848964 5 1 0 3.291211 5.419322 3.912270 6 7 0 5.238986 7.464269 0.932050 7 7 0 4.373433 6.037480 2.444543 8 7 0 4.968069 7.082775 3.068126 9 7 0 2.058804 7.509267 8.470579 10 7 0 -0.511796 9.399524 15.388641 11 6 0 4.559837 6.315742 1.166666 12 6 0 5.473101 7.920321 2.151322 13 6 0 4.956318 7.167485 4.518536 14 6 0 3.554953 6.926135 5.049143 15 6 0 2.442656 8.032174 4.944403 16 6 0 1.083262 7.559981 4.602680 17 6 0 0.139102 8.436414 4.210816 18 6 0 0.379474 9.856012 4.369521 19 6 0 1.668238 10.259584 4.336150 20 6 0 2.682328 9.397536 4.456983 21 6 0 3.103909 7.548818 6.300885 22 6 0 2.323049 6.880669 7.361974 23 6 0 1.047628 5.474313 8.868878 24 6 0 1.335580 6.724863 9.341061 25 6 0 0.939872 7.282831 10.648883 26 6 0 0.403919 6.470869 11.656266 27 6 0 0.026696 7.010264 12.875428 28 6 0 0.187835 8.381335 13.106323 29 6 0 0.728781 9.202127 12.110816 30 6 0 1.100429 8.651713 10.894239 31 6 0 -0.199080 8.944609 14.368605 32 1 0 4.193004 5.666446 0.385186 33 1 0 5.989627 8.831693 2.412200 34 1 0 0.852061 6.506230 4.686124 35 1 0 -0.453281 10.488445 4.671917 36 1 0 3.744923 8.323819 6.708300 37 1 0 0.485925 4.683625 9.344145 38 1 0 0.287595 5.404385 11.498629 39 1 0 -0.386047 6.374506 13.650288 40 1 0 0.854181 10.263571 12.291949 41 1 0 1.519841 9.281027 10.118568 42 1 0 5.344827 8.140541 4.805491 43 1 0 5.602128 6.386896 4.928597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208351 0.000000 3 F 5.961311 5.294738 0.000000 4 O 2.854502 4.931121 4.231885 0.000000 5 H 3.745248 5.098781 4.336258 0.977940 0.000000 6 N 7.611992 7.011279 4.036830 4.815697 4.105770 7 N 5.596591 5.992514 4.019376 2.743284 1.925499 8 N 5.649468 6.189349 2.981897 2.948638 2.508288 9 N 2.566286 5.587330 5.303625 4.211033 5.163804 10 N 9.355289 11.599158 12.208002 11.763727 12.728392 11 C 6.848963 6.502099 4.477491 4.013422 3.154572 12 C 6.916324 6.794286 3.014993 4.248452 3.757204 13 C 4.688792 6.143560 2.788824 2.416777 2.489220 14 C 3.360711 4.916090 2.989550 1.376066 1.905918 15 C 3.717209 3.692479 2.419362 2.488609 2.934679 16 C 3.602763 2.338435 3.607019 2.807374 3.151845 17 C 4.703222 1.342615 3.994846 4.134302 4.373530 18 C 5.614569 2.404718 3.562151 5.050071 5.326492 19 C 5.817866 3.585934 2.341109 4.869796 5.122680 20 C 5.120143 4.061384 1.350514 3.804655 4.061236 21 C 2.868782 4.866263 3.246872 2.399962 3.205513 22 C 1.742523 5.005624 4.661620 2.913114 3.869538 23 C 1.714526 5.990616 7.050782 4.523138 5.441016 24 C 2.542846 6.110001 6.627195 4.952301 5.916138 25 C 3.989467 7.099956 7.664068 6.408919 7.374511 26 C 4.706027 8.062803 9.010724 7.374341 8.331367 27 C 6.081258 9.114395 10.044805 8.708764 9.670902 28 C 6.767042 9.315478 9.914335 9.180213 10.145692 29 C 6.299631 8.506599 8.714316 8.433879 9.385724 30 C 4.982979 7.370614 7.506926 7.048779 7.999736 31 C 8.198037 10.560755 11.166567 10.608407 11.573448 32 H 7.361098 6.764488 5.441363 4.592289 3.648921 33 H 7.420952 7.282036 2.761499 4.940045 4.601732 34 H 3.020923 2.591968 4.485391 2.428897 2.780229 35 H 6.241945 2.669732 4.491319 6.024023 6.347779 36 H 3.734608 5.610693 3.030652 3.326958 4.057061 37 H 2.446277 6.588356 8.087926 5.294066 6.157608 38 H 4.433332 8.166273 9.363992 7.229415 8.159336 39 H 6.778410 9.926405 11.065479 9.500543 10.452923 40 H 7.123323 8.915502 8.841440 9.050101 9.981226 41 H 4.919311 6.875081 6.569963 6.601844 7.521213 42 H 5.274612 6.506251 2.259321 3.352478 3.524232 43 H 4.702346 6.971457 3.832248 2.599079 2.703600 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181992 6.620935 6.150790 0.000000 10 N 15.678320 14.237924 13.681789 7.618441 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410897 12 C 1.322655 2.200077 1.340549 7.194401 14.602522 13 C 3.609829 2.432718 1.452929 4.912336 12.370992 14 C 4.480626 2.871160 2.438414 3.779514 11.382500 15 C 4.923510 3.735774 3.286257 3.585344 10.939860 16 C 5.545514 4.219098 4.204082 3.989348 11.057354 17 C 6.140374 5.177274 5.143638 4.763448 11.238106 18 C 6.414943 5.851362 5.517217 5.014583 11.064527 19 C 5.670266 5.359330 4.752777 4.980993 11.298222 20 C 4.764365 4.266114 3.537182 4.479207 11.388748 21 C 5.778416 4.332114 3.760721 2.408606 9.954182 22 C 7.084292 5.394086 5.047188 1.301525 8.877408 23 C 9.193511 7.256048 7.183713 2.306980 7.768294 24 C 9.300255 7.567232 7.257602 1.376982 6.865846 25 C 10.626953 8.980614 8.586866 2.459327 5.390087 26 C 11.805656 10.039956 9.744847 3.737047 4.831788 27 C 13.039108 11.342125 10.982058 4.876593 3.509242 28 C 13.212421 11.691298 11.193851 5.074559 2.595220 29 C 12.178954 10.804412 10.209479 4.229192 3.510289 30 C 10.852783 9.431020 8.869513 2.845663 4.833026 31 C 14.570688 13.097424 12.564500 6.476492 1.159833 32 H 2.150652 2.100279 3.131275 8.562965 16.160900 33 H 2.150385 3.228120 2.128975 7.341944 14.525115 34 H 5.852864 4.200533 4.460028 4.096878 11.170279 35 H 7.452124 6.933214 6.600135 5.442049 10.772063 36 H 6.027944 4.878729 4.035733 2.571405 9.727545 37 H 10.054198 8.034311 8.076754 3.349824 7.731176 38 H 11.849556 9.953459 9.787605 4.091063 5.633148 39 H 13.949271 12.179284 11.880672 5.839038 3.491191 40 H 12.494395 11.279024 10.588694 4.862116 3.493132 41 H 10.075950 8.806489 8.150542 2.479009 5.649359 42 H 3.933458 3.307650 2.068635 4.962794 12.160927 43 H 4.155116 2.793261 2.085097 5.134248 12.484732 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537229 0.000000 14 C 4.056600 3.614564 1.517768 0.000000 15 C 4.658315 4.122792 2.692127 1.572100 0.000000 16 C 5.043897 5.040802 3.893802 2.590433 1.479085 17 C 5.771222 5.741029 4.991036 3.827763 2.451106 18 C 6.345647 5.883226 5.310168 4.373755 2.813111 19 C 5.827595 4.972183 4.517279 3.896144 2.435375 20 C 4.883512 3.909815 3.185584 2.686997 1.469433 21 C 5.477263 4.792699 2.598769 1.469024 1.584591 22 C 6.610915 6.176941 3.886066 2.620847 2.680469 23 C 8.506921 8.407933 6.088528 4.794251 4.887767 24 C 8.796814 8.380963 6.046685 4.835977 4.718609 25 C 10.195678 9.652207 7.329822 6.190554 5.946508 26 C 11.283946 10.869291 8.494516 7.334190 7.186322 27 C 12.574849 12.062254 9.703789 8.585243 8.353580 28 C 12.881634 12.172043 9.897573 8.852866 8.474849 29 C 11.949169 11.105995 8.924940 7.939434 7.460806 30 C 10.585365 9.802745 7.597395 6.570194 6.130738 31 C 14.277585 13.508694 11.258781 10.247895 9.829897 32 H 1.080214 3.136532 4.463222 4.873030 5.426495 33 H 3.150503 1.079563 2.876451 4.063529 4.430834 34 H 5.115709 5.457004 4.160562 2.759299 2.219280 35 H 7.404701 6.933301 6.349493 5.375713 3.807094 36 H 5.950308 4.890343 2.756746 2.177708 2.211852 37 H 9.280718 9.331925 7.031392 5.735400 5.865092 38 H 11.217490 10.981419 8.580629 7.388316 7.382915 39 H 13.427809 12.997899 10.609363 9.477102 9.302787 40 H 12.372921 11.386727 9.318756 8.419672 7.841480 41 H 9.908131 8.997600 6.901941 5.948636 5.402148 42 H 4.145739 2.666377 1.086333 2.176648 2.907514 43 H 3.904300 3.175106 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775085 2.382838 1.350887 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639514 3.734473 4.059046 3.642744 2.644893 22 C 3.100361 4.137604 4.645958 4.582735 3.860398 23 C 4.748866 5.594373 6.315848 6.620394 6.126071 24 C 4.818022 5.538987 5.952684 6.136290 5.728099 25 C 6.054250 6.589438 6.809236 7.017277 6.771097 26 C 7.169432 7.705078 8.034703 8.338883 8.098531 27 C 8.358043 8.781915 8.976257 9.282888 9.144488 28 C 8.590015 8.895811 8.862455 9.090399 9.059042 29 C 7.693791 7.958897 7.776711 7.902293 7.901626 30 C 6.385600 6.755638 6.673984 6.776149 6.670601 31 C 9.946602 10.176114 10.057189 10.289130 10.331887 32 H 5.571645 6.224331 6.926067 6.563648 5.725618 33 H 5.521583 6.133507 6.029440 4.941139 3.929319 34 H 1.082038 2.111833 3.397737 3.856980 3.429582 35 H 3.307818 2.185032 1.088529 2.160084 3.326909 36 H 3.478725 4.387716 4.375357 3.699581 2.711162 37 H 5.577788 6.368263 7.177173 7.587437 7.136490 38 H 7.268685 7.894775 8.405332 8.762434 8.441847 39 H 9.242480 9.676305 9.941808 10.298888 10.152364 40 H 8.153940 8.315921 7.947095 7.997340 8.091899 41 H 5.794620 6.125467 5.889192 5.866512 5.780873 42 H 4.305708 5.247928 5.271398 4.269418 2.964860 43 H 4.680011 5.878808 6.294716 5.551954 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217240 1.367388 0.000000 25 C 4.864041 3.588688 2.539835 1.475911 0.000000 26 C 6.093606 4.721434 3.029359 2.508522 1.400482 27 C 7.279004 5.973961 4.410656 3.779733 2.421918 28 C 7.450541 6.309413 5.210179 4.270647 2.794868 29 C 6.490760 5.521084 4.950598 3.765181 2.421881 30 C 5.131200 4.136218 3.768388 2.486043 1.399935 31 C 8.828707 7.727474 6.621497 5.706019 4.230254 32 H 6.302773 7.324386 9.050047 9.460064 10.887563 33 H 5.009492 6.461467 8.796821 8.608600 9.784782 34 H 2.960618 3.076391 4.312602 4.685085 6.013760 35 H 4.893724 5.287765 6.708855 6.258232 6.923941 36 H 1.085133 2.128779 4.479195 3.910630 4.947743 37 H 4.931998 3.482963 1.080081 2.211013 2.943515 38 H 6.288622 4.840909 2.738271 2.738072 2.162428 39 H 8.220251 6.865734 5.072243 4.653622 3.404636 40 H 6.951547 6.156806 5.889977 4.632703 3.404676 41 H 4.481576 3.742416 4.034326 2.678142 2.147181 42 H 2.758270 4.153796 6.487358 6.216880 7.367803 43 H 3.078041 4.113088 6.091149 6.147153 7.433775 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435387 2.454557 3.720985 32 H 11.918117 13.235184 13.610266 12.727619 11.354120 33 H 11.055605 12.180037 12.174888 11.039787 9.791918 34 H 6.984623 8.246209 8.651992 7.899944 6.573087 35 H 8.102891 8.923323 8.717233 7.641276 6.671198 36 H 6.251248 7.320117 7.320580 6.249458 4.962152 37 H 2.923503 4.253716 5.283550 5.303801 4.304200 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146965 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084066 2.147630 41 H 3.392165 3.871191 3.392693 2.145007 1.083332 42 H 8.610081 9.730566 9.775294 8.706470 7.439695 43 H 8.502350 9.727598 10.008375 9.124655 7.809199 31 32 33 34 35 31 C 0.000000 32 H 15.019080 0.000000 33 H 13.463598 4.165985 0.000000 34 H 10.039971 5.510464 6.080551 0.000000 35 H 9.822107 7.950830 7.025825 4.190722 0.000000 36 H 8.638334 6.873440 4.873716 3.970073 5.143673 37 H 6.623475 9.745323 9.774921 5.015287 7.510510 38 H 4.583318 11.782593 11.261563 6.924081 8.544036 39 H 2.675138 14.051050 13.152248 9.050221 9.876242 40 H 2.676101 13.192888 11.226421 8.483288 7.734656 41 H 4.596811 10.721461 8.920146 6.136520 5.917522 42 H 11.083076 5.194895 2.573189 4.782276 6.256880 43 H 11.371441 4.811160 3.529794 4.757749 7.318235 36 37 38 39 40 36 H 0.000000 37 H 5.551555 0.000000 38 H 6.589649 2.280489 0.000000 39 H 8.309990 4.707684 2.454500 0.000000 40 H 6.579982 6.321468 4.956013 4.302101 0.000000 41 H 4.182962 4.775439 4.295504 4.955130 2.476303 42 H 2.492782 7.493903 8.823845 10.686077 8.984443 43 H 3.219973 6.969486 8.507345 10.579523 9.580739 41 42 43 41 H 0.000000 42 H 6.645300 0.000000 43 H 7.209499 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251312 0.0642735 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1519551352 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1178293266 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000010 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3079 441. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2253 2162. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001652 -0.000000236 0.000000187 2 9 -0.000000116 -0.000002550 -0.000000196 3 9 -0.000001292 0.000001109 -0.000000116 4 8 0.000001426 0.000000596 0.000000106 5 1 0.000001759 0.000000639 0.000000291 6 7 0.000000459 0.000001838 0.000000253 7 7 0.000001349 0.000001308 0.000000140 8 7 0.000000755 0.000001833 0.000000251 9 7 0.000000120 0.000000089 0.000000055 10 7 -0.000001798 -0.000001346 -0.000000120 11 6 0.000001191 0.000001306 0.000000122 12 6 -0.000000144 0.000002315 0.000000037 13 6 0.000000524 0.000001895 0.000000157 14 6 0.000000748 0.000001043 0.000000244 15 6 -0.000000370 -0.000000151 -0.000000203 16 6 0.000000253 -0.000000939 -0.000000039 17 6 -0.000000599 -0.000001693 -0.000000173 18 6 -0.000001656 -0.000001476 -0.000000260 19 6 -0.000001823 -0.000000346 -0.000000237 20 6 -0.000001180 -0.000000005 0.000000150 21 6 0.000000001 0.000000725 0.000000008 22 6 0.000000568 0.000000157 -0.000000036 23 6 0.000001281 -0.000000793 0.000000079 24 6 0.000000552 -0.000000532 0.000000025 25 6 -0.000000003 -0.000000733 -0.000000061 26 6 0.000000523 -0.000001086 0.000000097 27 6 0.000000056 -0.000001169 -0.000000050 28 6 -0.000000922 -0.000000927 -0.000000021 29 6 -0.000001428 -0.000000718 -0.000000122 30 6 -0.000001008 -0.000000307 -0.000000055 31 6 -0.000001274 -0.000001451 -0.000000670 32 1 0.000001758 0.000001050 0.000000276 33 1 -0.000000660 0.000002457 0.000000147 34 1 0.000000949 -0.000001087 0.000000009 35 1 -0.000002012 -0.000002117 -0.000000349 36 1 -0.000000553 0.000001117 0.000000019 37 1 0.000002009 -0.000001029 0.000000104 38 1 0.000001335 -0.000001034 0.000000035 39 1 0.000000534 -0.000001424 -0.000000122 40 1 -0.000002201 -0.000000647 -0.000000266 41 1 -0.000001385 -0.000000268 -0.000000105 42 1 -0.000000272 0.000002143 0.000000143 43 1 0.000000889 0.000002444 0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002550 RMS 0.000001011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000071 Search for a local minimum. Step number 40 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 40 DE= 1.23D-11 DEPred=-2.65D-11 R=-4.63D-01 Trust test=-4.63D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00178 0.00207 0.00321 0.00942 0.01114 Eigenvalues --- 0.01235 0.01493 0.01570 0.01598 0.01796 Eigenvalues --- 0.01870 0.01905 0.01951 0.02033 0.02093 Eigenvalues --- 0.02099 0.02141 0.02152 0.02160 0.02190 Eigenvalues --- 0.02198 0.02213 0.02223 0.02240 0.02364 Eigenvalues --- 0.02450 0.02498 0.02523 0.02549 0.02603 Eigenvalues --- 0.02809 0.03329 0.04776 0.05037 0.05135 Eigenvalues --- 0.05468 0.05857 0.06522 0.06699 0.06844 Eigenvalues --- 0.07786 0.08178 0.09179 0.10035 0.12121 Eigenvalues --- 0.12981 0.15154 0.15827 0.15876 0.15956 Eigenvalues --- 0.15983 0.16000 0.16006 0.16012 0.16108 Eigenvalues --- 0.16697 0.17725 0.18877 0.20403 0.20722 Eigenvalues --- 0.21995 0.22434 0.22807 0.22914 0.23764 Eigenvalues --- 0.23964 0.24267 0.24460 0.24601 0.24919 Eigenvalues --- 0.25001 0.25151 0.25426 0.25967 0.27766 Eigenvalues --- 0.29116 0.29962 0.30545 0.30919 0.32414 Eigenvalues --- 0.33095 0.33432 0.34376 0.34765 0.34978 Eigenvalues --- 0.35082 0.35129 0.35249 0.35358 0.35405 Eigenvalues --- 0.35432 0.35439 0.35596 0.35656 0.35765 Eigenvalues --- 0.35978 0.36039 0.36432 0.40358 0.40616 Eigenvalues --- 0.42063 0.42541 0.43998 0.45812 0.46522 Eigenvalues --- 0.46656 0.47879 0.48333 0.48966 0.50184 Eigenvalues --- 0.50617 0.51244 0.51525 0.52485 0.53261 Eigenvalues --- 0.55092 0.56408 0.56817 0.58057 0.60463 Eigenvalues --- 0.64385 0.67942 1.28341 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-9.74499248D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.42858 0.57142 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 -0.00000 0.00000 -0.00000 3.29289 R2 3.23998 0.00000 -0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 -0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 -0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 -0.00000 -0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 -0.00000 -0.00000 -0.00000 2.79507 R24 2.77683 -0.00000 -0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54456 0.00000 0.00000 -0.00000 0.00000 2.54456 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 -0.00000 0.00000 -0.00000 2.73732 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79148 -0.00000 -0.00000 0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 -0.00000 -0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 0.00000 0.00000 -0.00000 0.00000 2.78907 R37 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 -0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 -0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 -0.00000 -0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 -0.00000 0.00000 0.00000 2.64383 R44 2.71249 -0.00000 -0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 -0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 -0.00000 -0.00000 -0.00000 -0.00000 2.04720 A1 1.55394 0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86583 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 -0.00000 -0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 -0.00000 -0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94977 -0.00000 0.00000 -0.00000 0.00000 1.94977 A9 2.00075 -0.00000 -0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 -0.00000 -0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 -0.00000 -0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 0.00000 -0.00000 0.00000 -0.00000 1.92537 A16 1.88917 -0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 0.00000 -0.00000 0.00000 -0.00000 1.90511 A18 1.96091 -0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87636 -0.00000 -0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 0.00000 -0.00000 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0.02164 -0.00000 -0.00000 0.00000 -0.00000 0.02164 D91 0.00882 0.00000 -0.00000 0.00000 -0.00000 0.00882 D92 -3.12035 -0.00000 -0.00000 0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 0.00000 -0.00000 0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 -0.00000 0.00000 -0.00685 D96 3.13578 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 -0.00000 0.00000 3.12459 D100 -0.01075 0.00000 0.00000 -0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 -0.00000 0.00000 -3.13955 D103 3.13403 0.00000 0.00000 -0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 -0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.319221D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702905 5.253414 7.299994 2 9 0 -1.095076 8.018790 3.886684 3 9 0 3.921159 9.708278 4.018121 4 8 0 3.114591 5.637898 4.848972 5 1 0 3.291227 5.419320 3.912281 6 7 0 5.238994 7.464271 0.932062 7 7 0 4.373456 6.037476 2.444557 8 7 0 4.968077 7.082781 3.068139 9 7 0 2.058797 7.509272 8.470581 10 7 0 -0.511748 9.399510 15.388668 11 6 0 4.559860 6.315736 1.166680 12 6 0 5.473100 7.920331 2.151332 13 6 0 4.956317 7.167498 4.518548 14 6 0 3.554950 6.926142 5.049148 15 6 0 2.442646 8.032173 4.944393 16 6 0 1.083259 7.559969 4.602657 17 6 0 0.139097 8.436395 4.210780 18 6 0 0.379458 9.855995 4.369483 19 6 0 1.668219 10.259577 4.336125 20 6 0 2.682314 9.397535 4.456972 21 6 0 3.103891 7.548828 6.300882 22 6 0 2.323031 6.880678 7.361970 23 6 0 1.047597 5.474327 8.868869 24 6 0 1.335567 6.724870 9.341060 25 6 0 0.939871 7.282833 10.648887 26 6 0 0.403897 6.470873 11.656261 27 6 0 0.026686 7.010265 12.875428 28 6 0 0.187859 8.381329 13.106339 29 6 0 0.728826 9.202118 12.110842 30 6 0 1.100461 8.651709 10.894259 31 6 0 -0.199043 8.944598 14.368627 32 1 0 4.193038 5.666432 0.385202 33 1 0 5.989614 8.831711 2.412208 34 1 0 0.852064 6.506217 4.686101 35 1 0 -0.453306 10.488423 4.671867 36 1 0 3.744897 8.323836 6.708298 37 1 0 0.485887 4.683642 9.344132 38 1 0 0.287545 5.404394 11.498612 39 1 0 -0.386073 6.374508 13.650281 40 1 0 0.854252 10.263557 12.291986 41 1 0 1.519889 9.281021 10.118595 42 1 0 5.344819 8.140556 4.805502 43 1 0 5.602128 6.386913 4.928615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208329 0.000000 3 F 5.961305 5.294738 0.000000 4 O 2.854504 4.931119 4.231886 0.000000 5 H 3.745249 5.098779 4.336263 0.977940 0.000000 6 N 7.611989 7.011257 4.036832 4.815695 4.105768 7 N 5.596594 5.992510 4.019385 2.743285 1.925500 8 N 5.649472 6.189342 2.981902 2.948639 2.508288 9 N 2.566286 5.587364 5.303623 4.211032 5.163804 10 N 9.355289 11.599236 12.208003 11.763726 12.728392 11 C 6.848961 6.502085 4.477499 4.013420 3.154571 12 C 6.916324 6.794267 3.014991 4.248450 3.757202 13 C 4.688800 6.143558 2.788825 2.416777 2.489219 14 C 3.360714 4.916090 2.989550 1.376066 1.905919 15 C 3.717200 3.692479 2.419361 2.488607 2.934679 16 C 3.602747 2.338435 3.607019 2.807372 3.151843 17 C 4.703202 1.342615 3.994846 4.134300 4.373530 18 C 5.614549 2.404717 3.562151 5.050070 5.326492 19 C 5.817851 3.585934 2.341109 4.869797 5.122683 20 C 5.120132 4.061384 1.350514 3.804655 4.061238 21 C 2.868783 4.866266 3.246867 2.399961 3.205513 22 C 1.742523 5.005633 4.661615 2.913113 3.869538 23 C 1.714526 5.990618 7.050777 4.523139 5.441017 24 C 2.542846 6.110030 6.627192 4.952301 5.916139 25 C 3.989467 7.100002 7.664067 6.408918 7.374511 26 C 4.706027 8.062834 9.010722 7.374340 8.331366 27 C 6.081258 9.114439 10.044804 8.708763 9.670901 28 C 6.767042 9.315546 9.914335 9.180212 10.145693 29 C 6.299631 8.506683 8.714317 8.433878 9.385726 30 C 4.982980 7.370690 7.506927 7.048778 7.999738 31 C 8.198037 10.560829 11.166568 10.608405 11.573449 32 H 7.361094 6.764474 5.441372 4.592288 3.648920 33 H 7.420952 7.282015 2.761491 4.940042 4.601730 34 H 3.020908 2.591968 4.485391 2.428895 2.780226 35 H 6.241924 2.669731 4.491319 6.024022 6.347779 36 H 3.734612 5.610695 3.030643 3.326957 4.057060 37 H 2.446277 6.588353 8.087920 5.294067 6.157609 38 H 4.433331 8.166281 9.363990 7.229413 8.159334 39 H 6.778409 9.926438 11.065477 9.500542 10.452921 40 H 7.123323 8.915602 8.841442 9.050101 9.981229 41 H 4.919312 6.875172 6.569965 6.601845 7.521217 42 H 5.274620 6.506251 2.259321 3.352478 3.524232 43 H 4.702361 6.971455 3.832248 2.599078 2.703597 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181989 6.620936 6.150788 0.000000 10 N 15.678317 14.237924 13.681782 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410899 12 C 1.322655 2.200078 1.340549 7.194396 14.602514 13 C 3.609829 2.432717 1.452929 4.912331 12.370979 14 C 4.480623 2.871162 2.438414 3.779513 11.382498 15 C 4.923502 3.735775 3.286256 3.585355 10.939878 16 C 5.545499 4.219096 4.204077 3.989371 11.057395 17 C 6.140356 5.177272 5.143632 4.763477 11.238166 18 C 6.414928 5.851363 5.517213 5.014609 11.064586 19 C 5.670257 5.359334 4.752776 4.981009 11.298260 20 C 4.764359 4.266119 3.537183 4.479215 11.388766 21 C 5.778412 4.332115 3.760721 2.408605 9.954181 22 C 7.084288 5.394087 5.047188 1.301525 8.877407 23 C 9.193508 7.256050 7.183715 2.306981 7.768294 24 C 9.300252 7.567233 7.257601 1.376982 6.865846 25 C 10.626950 8.980615 8.586863 2.459327 5.390087 26 C 11.805653 10.039956 9.744846 3.737048 4.831788 27 C 13.039106 11.342125 10.982055 4.876594 3.509242 28 C 13.212418 11.691299 11.193846 5.074559 2.595220 29 C 12.178951 10.804413 10.209473 4.229191 3.510289 30 C 10.852780 9.431022 8.869507 2.845661 4.833025 31 C 14.570686 13.097424 12.564494 6.476492 1.159833 32 H 2.150652 2.100279 3.131275 8.562967 16.160906 33 H 2.150385 3.228120 2.128975 7.341937 14.525103 34 H 5.852848 4.200528 4.460022 4.096903 11.170321 35 H 7.452108 6.933214 6.600131 5.442080 10.772139 36 H 6.027942 4.878730 4.035734 2.571398 9.727534 37 H 10.054195 8.034313 8.076756 3.349824 7.731177 38 H 11.849553 9.953460 9.787606 4.091065 5.633148 39 H 13.949268 12.179284 11.880670 5.839039 3.491191 40 H 12.494393 11.279026 10.588686 4.862115 3.493132 41 H 10.075948 8.806492 8.150534 2.479006 5.649358 42 H 3.933459 3.307650 2.068635 4.962788 12.160911 43 H 4.155118 2.793257 2.085096 5.134238 12.484707 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056599 3.614560 1.517768 0.000000 15 C 4.658311 4.122784 2.692127 1.572100 0.000000 16 C 5.043888 5.040789 3.893801 2.590433 1.479085 17 C 5.771212 5.741013 4.991035 3.827764 2.451106 18 C 6.345640 5.883211 5.310168 4.373755 2.813111 19 C 5.827594 4.972173 4.517280 3.896144 2.435376 20 C 4.883512 3.909807 3.185585 2.686997 1.469433 21 C 5.477262 4.792695 2.598771 1.469024 1.584592 22 C 6.610914 6.176938 3.886066 2.620847 2.680471 23 C 8.506919 8.407931 6.088531 4.794252 4.887766 24 C 8.796814 8.380959 6.046682 4.835977 4.718617 25 C 10.195678 9.652202 7.329816 6.190553 5.946520 26 C 11.283945 10.869288 8.494514 7.334191 7.186330 27 C 12.574849 12.062250 9.703784 8.585243 8.353591 28 C 12.881636 12.172036 9.897562 8.852864 8.474866 29 C 11.949172 11.105987 8.924925 7.939432 7.460828 30 C 10.585368 9.802737 7.597381 6.570192 6.130758 31 C 14.277586 13.508686 11.258769 10.247893 9.829915 32 H 1.080213 3.136533 4.463221 4.873029 5.426492 33 H 3.150503 1.079563 2.876452 4.063525 4.430824 34 H 5.115697 5.456990 4.160560 2.759298 2.219280 35 H 7.404693 6.933287 6.349494 5.375714 3.807095 36 H 5.950308 4.890341 2.756748 2.177707 2.211852 37 H 9.280717 9.331924 7.031397 5.735402 5.865089 38 H 11.217488 10.981418 8.580632 7.388317 7.382917 39 H 13.427808 12.997896 10.609360 9.477102 9.302795 40 H 12.372925 11.386717 9.318737 8.419669 7.841505 41 H 9.908135 8.997591 6.901924 5.948633 5.402174 42 H 4.145740 2.666378 1.086333 2.176649 2.907516 43 H 3.904299 3.175110 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639517 3.734475 4.059047 3.642744 2.644891 22 C 3.100368 4.137610 4.645962 4.582736 3.860397 23 C 4.748868 5.594373 6.315846 6.620390 6.126067 24 C 4.818040 5.539010 5.952702 6.136300 5.728104 25 C 6.054277 6.589474 6.809269 7.017297 6.771106 26 C 7.169449 7.705101 8.034724 8.338896 8.098536 27 C 8.358066 8.781948 8.976288 9.282907 9.144497 28 C 8.590052 8.895863 8.862506 9.090431 9.059058 29 C 7.693837 7.958963 7.776777 7.902335 7.901647 30 C 6.385644 6.755699 6.674043 6.776187 6.670620 31 C 9.946641 10.176171 10.057245 10.289165 10.331905 32 H 5.571636 6.224321 6.926061 6.563648 5.725620 33 H 5.521568 6.133489 6.029423 4.941124 3.929307 34 H 1.082038 2.111833 3.397737 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478726 4.387717 4.375357 3.699579 2.711159 37 H 5.577786 6.368259 7.177165 7.587430 7.136484 38 H 7.268690 7.894780 8.405336 8.762435 8.441847 39 H 9.242498 9.676330 9.941831 10.298902 10.152370 40 H 8.153994 8.316001 7.947176 7.997393 8.091925 41 H 5.794674 6.125542 5.889268 5.866561 5.780898 42 H 4.305708 5.247929 5.271400 4.269421 2.964862 43 H 4.680009 5.878807 6.294716 5.551955 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093607 4.721435 3.029358 2.508522 1.400482 27 C 7.279004 5.973961 4.410655 3.779733 2.421918 28 C 7.450540 6.309413 5.210179 4.270646 2.794868 29 C 6.490758 5.521083 4.950599 3.765181 2.421881 30 C 5.131198 4.136217 3.768389 2.486044 1.399935 31 C 8.828706 7.727474 6.621497 5.706019 4.230254 32 H 6.302771 7.324385 9.050045 9.460064 10.887566 33 H 5.009488 6.461463 8.796819 8.608595 9.784774 34 H 2.960622 3.076400 4.312607 4.685107 6.013789 35 H 4.893726 5.287771 6.708852 6.258255 6.923981 36 H 1.085133 2.128778 4.479196 3.910626 4.947737 37 H 4.931998 3.482963 1.080081 2.211013 2.943515 38 H 6.288624 4.840911 2.738269 2.738072 2.162428 39 H 8.220253 6.865735 5.072242 4.653621 3.404636 40 H 6.951544 6.156805 5.889978 4.632703 3.404676 41 H 4.481573 3.742415 4.034328 2.678142 2.147181 42 H 2.758272 4.153797 6.487361 6.216877 7.367796 43 H 3.078043 4.113088 6.091154 6.147147 7.433763 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435387 2.454556 3.720984 32 H 11.918116 13.235185 13.610270 12.727627 11.354127 33 H 11.055600 12.180031 12.174877 11.039773 9.791905 34 H 6.984643 8.246235 8.652030 7.899991 6.573132 35 H 8.102917 8.923362 8.717297 7.641359 6.671272 36 H 6.251247 7.320114 7.320571 6.249444 4.962138 37 H 2.923501 4.253715 5.283551 5.303804 4.304202 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407089 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610079 9.730561 9.775281 8.706452 7.439679 43 H 8.502345 9.727587 10.008355 9.124628 7.809175 31 32 33 34 35 31 C 0.000000 32 H 15.019085 0.000000 33 H 13.463586 4.165985 0.000000 34 H 10.040011 5.510451 6.080537 0.000000 35 H 9.822179 7.950823 7.025807 4.190722 0.000000 36 H 8.638324 6.873439 4.873713 3.970076 5.143675 37 H 6.623475 9.745320 9.774919 5.015288 7.510501 38 H 4.583317 11.782589 11.261563 6.924088 8.544042 39 H 2.675138 14.051049 13.152244 9.050241 9.876272 40 H 2.676101 13.192898 11.226404 8.483343 7.734759 41 H 4.596811 10.721471 8.920130 6.136573 5.917615 42 H 11.083061 5.194896 2.573190 4.782277 6.256884 43 H 11.371418 4.811157 3.529800 4.757747 7.318236 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589653 2.280484 0.000000 39 H 8.309990 4.707682 2.454499 0.000000 40 H 6.579964 6.321471 4.956013 4.302101 0.000000 41 H 4.182941 4.775442 4.295504 4.955130 2.476303 42 H 2.492785 7.493907 8.823850 10.686074 8.984419 43 H 3.219976 6.969493 8.507349 10.579516 9.580706 41 42 43 41 H 0.000000 42 H 6.645278 0.000000 43 H 7.209469 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251304 0.0642733 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1514738376 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1173480393 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000008 -0.000000 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1806 1313. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2359 1842. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001695 -0.000000342 0.000000157 2 9 -0.000000084 -0.000002577 -0.000000176 3 9 -0.000001438 0.000001069 -0.000000042 4 8 0.000001528 0.000000536 0.000000184 5 1 0.000001741 0.000000653 0.000000207 6 7 0.000000437 0.000001888 0.000000143 7 7 0.000001368 0.000001390 0.000000208 8 7 0.000000580 0.000001769 0.000000131 9 7 -0.000000059 0.000000045 0.000000056 10 7 -0.000001787 -0.000001400 -0.000000264 11 6 0.000001202 0.000001335 0.000000269 12 6 0.000000002 0.000002112 0.000000201 13 6 0.000000426 0.000001880 0.000000149 14 6 0.000000649 0.000000913 0.000000109 15 6 -0.000000126 0.000000083 0.000000002 16 6 0.000000080 -0.000000954 -0.000000085 17 6 -0.000000615 -0.000001653 -0.000000195 18 6 -0.000001422 -0.000001434 -0.000000242 19 6 -0.000001811 -0.000000673 -0.000000178 20 6 -0.000001250 0.000000384 -0.000000143 21 6 0.000000043 0.000000655 0.000000043 22 6 0.000000508 0.000000126 0.000000046 23 6 0.000001460 -0.000000664 0.000000078 24 6 0.000000505 -0.000000473 0.000000002 25 6 0.000000034 -0.000000643 -0.000000058 26 6 0.000000587 -0.000000975 -0.000000024 27 6 0.000000110 -0.000001165 -0.000000058 28 6 -0.000000915 -0.000001067 -0.000000159 29 6 -0.000001465 -0.000000703 -0.000000189 30 6 -0.000001000 -0.000000539 -0.000000137 31 6 -0.000001378 -0.000001248 -0.000000209 32 1 0.000001745 0.000001062 0.000000217 33 1 -0.000000656 0.000002512 0.000000118 34 1 0.000000909 -0.000001173 0.000000008 35 1 -0.000002030 -0.000002070 -0.000000317 36 1 -0.000000528 0.000001159 0.000000036 37 1 0.000002017 -0.000001060 0.000000098 38 1 0.000001382 -0.000001084 0.000000050 39 1 0.000000551 -0.000001428 -0.000000054 40 1 -0.000002264 -0.000000597 -0.000000248 41 1 -0.000001418 -0.000000258 -0.000000145 42 1 -0.000000293 0.000002209 0.000000141 43 1 0.000000983 0.000002400 0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002577 RMS 0.000001010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000028 Search for a local minimum. Step number 41 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 41 DE= -2.73D-11 DEPred=-3.32D-11 R= 8.22D-01 Trust test= 8.22D-01 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00182 0.00258 0.00330 0.00944 0.01112 Eigenvalues --- 0.01215 0.01497 0.01569 0.01593 0.01797 Eigenvalues --- 0.01870 0.01907 0.01935 0.02034 0.02092 Eigenvalues --- 0.02099 0.02137 0.02152 0.02160 0.02190 Eigenvalues --- 0.02198 0.02213 0.02224 0.02237 0.02359 Eigenvalues --- 0.02456 0.02508 0.02526 0.02552 0.02605 Eigenvalues --- 0.02835 0.03332 0.04665 0.05017 0.05148 Eigenvalues --- 0.05473 0.05835 0.06503 0.06657 0.06818 Eigenvalues --- 0.07769 0.08179 0.09174 0.09980 0.12106 Eigenvalues --- 0.12999 0.15080 0.15838 0.15894 0.15957 Eigenvalues --- 0.15981 0.16000 0.16005 0.16009 0.16107 Eigenvalues --- 0.16673 0.17676 0.18888 0.20461 0.20717 Eigenvalues --- 0.22005 0.22419 0.22796 0.22925 0.23773 Eigenvalues --- 0.23958 0.24284 0.24477 0.24558 0.24917 Eigenvalues --- 0.25003 0.25144 0.25488 0.25967 0.27705 Eigenvalues --- 0.29004 0.29920 0.30433 0.30860 0.32385 Eigenvalues --- 0.33179 0.33399 0.34376 0.34744 0.34984 Eigenvalues --- 0.35092 0.35136 0.35249 0.35360 0.35408 Eigenvalues --- 0.35439 0.35446 0.35610 0.35666 0.35766 Eigenvalues --- 0.35980 0.36040 0.36497 0.40244 0.40596 Eigenvalues --- 0.42057 0.42543 0.44040 0.45817 0.46515 Eigenvalues --- 0.46651 0.47854 0.48338 0.48933 0.50189 Eigenvalues --- 0.50579 0.51186 0.51425 0.52442 0.53305 Eigenvalues --- 0.54958 0.56436 0.56852 0.58049 0.60466 Eigenvalues --- 0.64389 0.68003 1.28381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-1.58588343D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82036365D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 -0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79507 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79148 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 -0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 -0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 -0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 -0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 -0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 -0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 -0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 -0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00703 -0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 -0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 0.00000 0.00000 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2.27333 0.00000 0.00000 0.00002 0.00002 2.27335 D24 0.12137 0.00000 0.00000 0.00002 0.00002 0.12139 D25 -1.95182 0.00000 0.00000 0.00002 0.00002 -1.95181 D26 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00409 D27 -3.13128 0.00000 0.00000 0.00000 0.00000 -3.13128 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D30 1.17320 0.00000 0.00000 0.00000 0.00000 1.17320 D31 -1.31925 0.00000 0.00000 -0.00000 -0.00000 -1.31926 D32 -2.62473 -0.00000 0.00000 -0.00000 -0.00000 -2.62473 D33 -3.00036 0.00000 0.00000 -0.00000 -0.00000 -3.00036 D34 0.79037 0.00000 0.00000 -0.00000 -0.00000 0.79037 D35 -0.51510 0.00000 0.00000 -0.00000 -0.00000 -0.51510 D36 -0.90243 0.00000 0.00000 -0.00000 -0.00000 -0.90243 D37 2.88830 0.00000 0.00000 -0.00000 -0.00000 2.88830 D38 1.58283 0.00000 0.00000 -0.00000 -0.00000 1.58283 D39 -0.03395 -0.00000 0.00000 0.00000 0.00000 -0.03395 D40 -2.58419 -0.00000 0.00000 0.00000 0.00000 -2.58419 D41 2.44759 -0.00000 0.00000 0.00001 0.00001 2.44759 D42 -0.10265 -0.00000 0.00000 0.00001 0.00001 -0.10265 D43 0.07933 0.00000 0.00000 -0.00000 -0.00000 0.07933 D44 2.67346 0.00000 0.00000 -0.00000 -0.00000 2.67345 D45 -2.39486 0.00000 0.00000 -0.00000 -0.00000 -2.39486 D46 0.19927 0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89190 -0.00000 0.00000 -0.00000 -0.00000 -2.89190 D48 0.26651 -0.00000 0.00000 -0.00000 -0.00000 0.26651 D49 -0.27040 -0.00000 0.00000 -0.00000 -0.00000 -0.27041 D50 2.88801 0.00000 0.00000 -0.00000 -0.00000 2.88800 D51 2.28729 -0.00000 0.00000 -0.00000 -0.00000 2.28729 D52 -0.83749 -0.00000 0.00000 -0.00000 -0.00000 -0.83749 D53 0.05086 0.00000 0.00000 0.00001 0.00001 0.05087 D54 3.08344 0.00000 0.00000 0.00000 0.00000 3.08345 D55 -2.52204 0.00000 0.00000 0.00001 0.00001 -2.52204 D56 0.51054 0.00000 0.00000 0.00000 0.00000 0.51054 D57 1.21009 0.00000 0.00000 0.00001 0.00001 1.21010 D58 -2.04051 0.00000 0.00000 0.00001 0.00001 -2.04051 D59 -0.22674 0.00000 0.00000 0.00000 0.00000 -0.22673 D60 -2.56738 0.00000 0.00000 0.00000 0.00000 -2.56738 D61 2.28238 0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 0.00000 0.00000 0.00000 0.00000 -0.05827 D63 3.13135 0.00000 0.00000 0.00000 0.00000 3.13135 D64 -0.20465 0.00000 0.00000 0.00000 0.00000 -0.20465 D65 -0.02725 0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 0.00000 0.00000 0.00000 0.00000 -2.84012 D68 0.47926 -0.00000 0.00000 0.00000 0.00000 0.47926 D69 0.49219 0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47161 0.00000 0.00000 0.00000 0.00000 -2.47161 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 0.00000 -0.00000 -0.00000 2.69418 D73 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77575 D74 -0.25339 -0.00000 0.00000 -0.00000 -0.00000 -0.25340 D75 -0.06644 0.00000 0.00000 0.00002 0.00002 -0.06642 D76 3.05895 0.00000 0.00000 0.00002 0.00002 3.05897 D77 1.26687 0.00000 0.00000 0.00002 0.00002 1.26689 D78 -1.89092 0.00000 0.00000 0.00002 0.00002 -1.89090 D79 -2.68230 0.00000 0.00000 0.00002 0.00002 -2.68228 D80 0.44309 0.00000 0.00000 0.00002 0.00002 0.44311 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D83 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12162 D84 0.00999 -0.00000 0.00000 0.00000 0.00000 0.00999 D85 -2.95340 0.00000 0.00000 0.00001 0.00001 -2.95339 D86 0.18859 0.00000 0.00000 0.00001 0.00001 0.18860 D87 0.19859 0.00000 0.00000 0.00001 0.00001 0.19860 D88 -2.94260 0.00000 0.00000 0.00001 0.00001 -2.94259 D89 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02164 0.00000 0.00000 0.00000 0.00000 0.02164 D91 0.00882 0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12035 0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13578 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12459 0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 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=-7.515119D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702939 5.253400 7.300005 2 9 0 -1.095080 8.018815 3.886733 3 9 0 3.921166 9.708270 4.018109 4 8 0 3.114587 5.637894 4.848966 5 1 0 3.291212 5.419322 3.912272 6 7 0 5.238992 7.464268 0.932051 7 7 0 4.373431 6.037483 2.444543 8 7 0 4.968071 7.082776 3.068127 9 7 0 2.058805 7.509268 8.470579 10 7 0 -0.511795 9.399523 15.388642 11 6 0 4.559838 6.315744 1.166666 12 6 0 5.473107 7.920320 2.151323 13 6 0 4.956318 7.167487 4.518537 14 6 0 3.554953 6.926136 5.049143 15 6 0 2.442655 8.032173 4.944401 16 6 0 1.083261 7.559978 4.602678 17 6 0 0.139100 8.436411 4.210816 18 6 0 0.379471 9.856009 4.369522 19 6 0 1.668235 10.259582 4.336149 20 6 0 2.682326 9.397535 4.456980 21 6 0 3.103907 7.548820 6.300884 22 6 0 2.323048 6.880670 7.361973 23 6 0 1.047625 5.474315 8.868877 24 6 0 1.335580 6.724864 9.341060 25 6 0 0.939873 7.282831 10.648883 26 6 0 0.403916 6.470870 11.656265 27 6 0 0.026694 7.010265 12.875427 28 6 0 0.187837 8.381335 13.106324 29 6 0 0.728786 9.202126 12.110819 30 6 0 1.100433 8.651713 10.894242 31 6 0 -0.199078 8.944608 14.368606 32 1 0 4.193003 5.666450 0.385186 33 1 0 5.989637 8.831690 2.412201 34 1 0 0.852061 6.506227 4.686121 35 1 0 -0.453284 10.488441 4.671922 36 1 0 3.744920 8.323823 6.708298 37 1 0 0.485921 4.683628 9.344143 38 1 0 0.287589 5.404386 11.498626 39 1 0 -0.386052 6.374507 13.650286 40 1 0 0.854189 10.263570 12.291953 41 1 0 1.519848 9.281027 10.118572 42 1 0 5.344827 8.140543 4.805492 43 1 0 5.602128 6.386898 4.928598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208345 0.000000 3 F 5.961312 5.294736 0.000000 4 O 2.854502 4.931122 4.231885 0.000000 5 H 3.745248 5.098781 4.336256 0.977940 0.000000 6 N 7.611994 7.011286 4.036826 4.815699 4.105772 7 N 5.596591 5.992512 4.019369 2.743284 1.925500 8 N 5.649469 6.189352 2.981894 2.948639 2.508289 9 N 2.566286 5.587331 5.303630 4.211033 5.163804 10 N 9.355289 11.599159 12.208009 11.763727 12.728391 11 C 6.848963 6.502100 4.477484 4.013423 3.154573 12 C 6.916326 6.794294 3.014992 4.248454 3.757206 13 C 4.688793 6.143562 2.788825 2.416777 2.489220 14 C 3.360711 4.916091 2.989551 1.376066 1.905918 15 C 3.717207 3.692480 2.419362 2.488608 2.934677 16 C 3.602760 2.338435 3.607018 2.807374 3.151843 17 C 4.703216 1.342615 3.994845 4.134302 4.373530 18 C 5.614563 2.404718 3.562151 5.050071 5.326491 19 C 5.817861 3.585933 2.341109 4.869796 5.122679 20 C 5.120141 4.061384 1.350514 3.804655 4.061235 21 C 2.868782 4.866262 3.246874 2.399962 3.205513 22 C 1.742523 5.005623 4.661622 2.913114 3.869537 23 C 1.714526 5.990611 7.050784 4.523138 5.441015 24 C 2.542846 6.110000 6.627199 4.952301 5.916137 25 C 3.989467 7.099956 7.664073 6.408919 7.374510 26 C 4.706027 8.062800 9.010728 7.374341 8.331366 27 C 6.081258 9.114393 10.044811 8.708763 9.670901 28 C 6.767042 9.315479 9.914341 9.180212 10.145692 29 C 6.299630 8.506603 8.714323 8.433878 9.385724 30 C 4.982979 7.370618 7.506933 7.048778 7.999735 31 C 8.198036 10.560756 11.166574 10.608406 11.573447 32 H 7.361097 6.764486 5.441354 4.592290 3.648922 33 H 7.420955 7.282048 2.761505 4.940047 4.601735 34 H 3.020921 2.591969 4.485389 2.428897 2.780226 35 H 6.241937 2.669733 4.491319 6.024023 6.347778 36 H 3.734609 5.610691 3.030656 3.326958 4.057061 37 H 2.446277 6.588350 8.087927 5.294065 6.157607 38 H 4.433331 8.166267 9.363996 7.229414 8.159335 39 H 6.778409 9.926401 11.065484 9.500542 10.452922 40 H 7.123322 8.915508 8.841448 9.050101 9.981226 41 H 4.919311 6.875088 6.569970 6.601845 7.521214 42 H 5.274613 6.506253 2.259325 3.352478 3.524233 43 H 4.702347 6.971458 3.832249 2.599079 2.703601 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181994 6.620933 6.150790 0.000000 10 N 15.678322 14.237922 13.681788 7.618441 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410897 12 C 1.322655 2.200077 1.340549 7.194403 14.602524 13 C 3.609829 2.432718 1.452929 4.912336 12.370992 14 C 4.480627 2.871159 2.438415 3.779514 11.382500 15 C 4.923511 3.735769 3.286257 3.585346 10.939863 16 C 5.545517 4.219093 4.204083 3.989351 11.057358 17 C 6.140380 5.177271 5.143640 4.763449 11.238107 18 C 6.414950 5.851359 5.517219 5.014581 11.064526 19 C 5.670270 5.359326 4.752778 4.980992 11.298222 20 C 4.764366 4.266109 3.537182 4.479209 11.388751 21 C 5.778417 4.332112 3.760721 2.408606 9.954183 22 C 7.084293 5.394085 5.047188 1.301525 8.877408 23 C 9.193513 7.256047 7.183714 2.306981 7.768293 24 C 9.300257 7.567231 7.257602 1.376982 6.865846 25 C 10.626955 8.980613 8.586866 2.459327 5.390087 26 C 11.805658 10.039954 9.744847 3.737047 4.831788 27 C 13.039110 11.342123 10.982058 4.876593 3.509242 28 C 13.212422 11.691296 11.193851 5.074559 2.595220 29 C 12.178956 10.804411 10.209479 4.229192 3.510289 30 C 10.852784 9.431019 8.869513 2.845663 4.833025 31 C 14.570690 13.097423 12.564500 6.476492 1.159833 32 H 2.150652 2.100279 3.131275 8.562964 16.160898 33 H 2.150385 3.228120 2.128975 7.341947 14.525119 34 H 5.852866 4.200528 4.460028 4.096883 11.170283 35 H 7.452131 6.933211 6.600137 5.442046 10.772059 36 H 6.027945 4.878728 4.035733 2.571404 9.727544 37 H 10.054200 8.034310 8.076754 3.349824 7.731175 38 H 11.849557 9.953458 9.787605 4.091063 5.633148 39 H 13.949272 12.179283 11.880672 5.839038 3.491191 40 H 12.494397 11.279023 10.588694 4.862116 3.493132 41 H 10.075952 8.806488 8.150541 2.479008 5.649359 42 H 3.933458 3.307650 2.068635 4.962793 12.160926 43 H 4.155115 2.793263 2.085097 5.134246 12.484730 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537229 0.000000 14 C 4.056600 3.614565 1.517768 0.000000 15 C 4.658312 4.122795 2.692126 1.572099 0.000000 16 C 5.043895 5.040807 3.893803 2.590434 1.479086 17 C 5.771222 5.741036 4.991038 3.827764 2.451107 18 C 6.345647 5.883233 5.310169 4.373755 2.813111 19 C 5.827594 4.972189 4.517279 3.896143 2.435374 20 C 4.883508 3.909818 3.185584 2.686996 1.469434 21 C 5.477262 4.792700 2.598770 1.469024 1.584591 22 C 6.610915 6.176943 3.886066 2.620847 2.680470 23 C 8.506920 8.407935 6.088528 4.794251 4.887766 24 C 8.796814 8.380965 6.046685 4.835977 4.718611 25 C 10.195678 9.652209 7.329822 6.190554 5.946510 26 C 11.283945 10.869293 8.494516 7.334191 7.186323 27 C 12.574849 12.062256 9.703789 8.585243 8.353582 28 C 12.881634 12.172045 9.897572 8.852866 8.474852 29 C 11.949169 11.105997 8.924939 7.939434 7.460810 30 C 10.585365 9.802747 7.597394 6.570195 6.130742 31 C 14.277584 13.508695 11.258780 10.247895 9.829900 32 H 1.080214 3.136533 4.463222 4.873029 5.426490 33 H 3.150503 1.079563 2.876451 4.063532 4.430840 34 H 5.115706 5.457007 4.160562 2.759299 2.219281 35 H 7.404702 6.933309 6.349493 5.375712 3.807094 36 H 5.950308 4.890345 2.756747 2.177708 2.211852 37 H 9.280718 9.331927 7.031393 5.735401 5.865091 38 H 11.217490 10.981421 8.580630 7.388316 7.382915 39 H 13.427809 12.997901 10.609363 9.477102 9.302789 40 H 12.372921 11.386729 9.318755 8.419672 7.841485 41 H 9.908131 8.997602 6.901940 5.948636 5.402153 42 H 4.145739 2.666377 1.086333 2.176649 2.907514 43 H 3.904301 3.175105 1.092950 2.120433 3.562225 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775084 2.382837 1.350887 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639515 3.734472 4.059043 3.642741 2.644893 22 C 3.100361 4.137602 4.645955 4.582732 3.860398 23 C 4.748865 5.594369 6.315843 6.620390 6.126070 24 C 4.818024 5.538986 5.952681 6.136288 5.728100 25 C 6.054252 6.589438 6.809234 7.017276 6.771099 26 C 7.169432 7.705076 8.034699 8.338881 8.098532 27 C 8.358044 8.781914 8.976253 9.282886 9.144489 28 C 8.590018 8.895812 8.862454 9.090399 9.059045 29 C 7.693796 7.958901 7.776713 7.902295 7.901630 30 C 6.385606 6.755642 6.673985 6.776151 6.670605 31 C 9.946605 10.176115 10.057188 10.289130 10.331890 32 H 5.571640 6.224328 6.926064 6.563644 5.725613 33 H 5.521591 6.133519 6.029453 4.941151 3.929327 34 H 1.082038 2.111833 3.397737 3.856979 3.429582 35 H 3.307818 2.185032 1.088529 2.160084 3.326909 36 H 3.478725 4.387714 4.375354 3.699578 2.711162 37 H 5.577786 6.368258 7.177166 7.587433 7.136489 38 H 7.268684 7.894770 8.405326 8.762430 8.441847 39 H 9.242480 9.676302 9.941804 10.298886 10.152365 40 H 8.153946 8.315927 7.947098 7.997344 8.091904 41 H 5.794628 6.125473 5.889197 5.866515 5.780878 42 H 4.305709 5.247930 5.271399 4.269419 2.964861 43 H 4.680011 5.878809 6.294716 5.551954 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217240 1.367387 0.000000 25 C 4.864041 3.588688 2.539835 1.475910 0.000000 26 C 6.093606 4.721435 3.029358 2.508522 1.400482 27 C 7.279004 5.973961 4.410655 3.779733 2.421918 28 C 7.450541 6.309413 5.210178 4.270646 2.794867 29 C 6.490760 5.521084 4.950598 3.765181 2.421881 30 C 5.131200 4.136218 3.768388 2.486044 1.399935 31 C 8.828707 7.727474 6.621497 5.706019 4.230254 32 H 6.302771 7.324385 9.050046 9.460063 10.887562 33 H 5.009496 6.461470 8.796824 8.608603 9.784785 34 H 2.960620 3.076393 4.312603 4.685089 6.013764 35 H 4.893720 5.287760 6.708847 6.258227 6.923936 36 H 1.085133 2.128779 4.479196 3.910629 4.947743 37 H 4.931998 3.482963 1.080081 2.211013 2.943515 38 H 6.288622 4.840910 2.738270 2.738072 2.162428 39 H 8.220252 6.865734 5.072243 4.653621 3.404636 40 H 6.951547 6.156806 5.889977 4.632703 3.404676 41 H 4.481576 3.742416 4.034326 2.678142 2.147181 42 H 2.758270 4.153796 6.487358 6.216879 7.367802 43 H 3.078042 4.113088 6.091150 6.147152 7.433773 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435387 2.454557 3.720984 32 H 11.918115 13.235183 13.610265 12.727618 11.354119 33 H 11.055608 12.180040 12.174891 11.039790 9.791921 34 H 6.984626 8.246212 8.651997 7.899950 6.573094 35 H 8.102884 8.923317 8.717229 7.641275 6.671197 36 H 6.251249 7.320117 7.320579 6.249457 4.962151 37 H 2.923502 4.253715 5.283550 5.303801 4.304200 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145007 1.083332 42 H 8.610081 9.730566 9.775293 8.706469 7.439694 43 H 8.502350 9.727597 10.008373 9.124652 7.809196 31 32 33 34 35 31 C 0.000000 32 H 15.019078 0.000000 33 H 13.463601 4.165985 0.000000 34 H 10.039976 5.510458 6.080557 0.000000 35 H 9.822104 7.950829 7.025838 4.190723 0.000000 36 H 8.638333 6.873438 4.873719 3.970074 5.143668 37 H 6.623474 9.745322 9.774924 5.015287 7.510500 38 H 4.583318 11.782592 11.261567 6.924082 8.544027 39 H 2.675138 14.051048 13.152251 9.050223 9.876234 40 H 2.676101 13.192887 11.226424 8.483296 7.734658 41 H 4.596811 10.721461 8.920150 6.136528 5.917525 42 H 11.083075 5.194895 2.573189 4.782277 6.256880 43 H 11.371438 4.811161 3.529791 4.757748 7.318234 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589650 2.280488 0.000000 39 H 8.309991 4.707683 2.454499 0.000000 40 H 6.579980 6.321468 4.956013 4.302101 0.000000 41 H 4.182960 4.775440 4.295504 4.955130 2.476303 42 H 2.492783 7.493903 8.823846 10.686077 8.984441 43 H 3.219974 6.969486 8.507345 10.579522 9.580736 41 42 43 41 H 0.000000 42 H 6.645298 0.000000 43 H 7.209495 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251313 0.0642735 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1520029934 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1178771822 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000010 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2426 2271. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2255 184. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001658 -0.000000262 0.000000123 2 9 -0.000000238 -0.000002596 -0.000000236 3 9 -0.000001200 0.000001176 -0.000000112 4 8 0.000001506 0.000000587 0.000000159 5 1 0.000001752 0.000000629 0.000000230 6 7 0.000000409 0.000001857 0.000000200 7 7 0.000001389 0.000001240 0.000000184 8 7 0.000000690 0.000001840 0.000000290 9 7 0.000000107 0.000000024 0.000000004 10 7 -0.000001756 -0.000001392 -0.000000204 11 6 0.000001232 0.000001388 0.000000151 12 6 -0.000000104 0.000002211 0.000000034 13 6 0.000000439 0.000001885 0.000000172 14 6 0.000000685 0.000001075 0.000000171 15 6 -0.000000529 -0.000000212 -0.000000171 16 6 0.000000276 -0.000000904 -0.000000006 17 6 -0.000000297 -0.000001682 -0.000000100 18 6 -0.000001745 -0.000001575 -0.000000233 19 6 -0.000001943 -0.000000116 -0.000000280 20 6 -0.000001148 -0.000000211 0.000000171 21 6 0.000000014 0.000000659 0.000000027 22 6 0.000000515 0.000000172 0.000000039 23 6 0.000001337 -0.000000776 0.000000040 24 6 0.000000572 -0.000000409 0.000000012 25 6 -0.000000020 -0.000000709 -0.000000020 26 6 0.000000539 -0.000001045 0.000000018 27 6 0.000000068 -0.000001198 -0.000000083 28 6 -0.000000887 -0.000000970 -0.000000120 29 6 -0.000001417 -0.000000699 -0.000000146 30 6 -0.000000995 -0.000000408 -0.000000092 31 6 -0.000001378 -0.000001311 -0.000000364 32 1 0.000001782 0.000001056 0.000000273 33 1 -0.000000684 0.000002493 0.000000140 34 1 0.000000951 -0.000000980 -0.000000002 35 1 -0.000001969 -0.000002104 -0.000000376 36 1 -0.000000541 0.000001136 0.000000020 37 1 0.000001994 -0.000001064 0.000000115 38 1 0.000001333 -0.000001040 0.000000032 39 1 0.000000514 -0.000001429 -0.000000078 40 1 -0.000002197 -0.000000641 -0.000000244 41 1 -0.000001376 -0.000000270 -0.000000127 42 1 -0.000000294 0.000002163 0.000000134 43 1 0.000000955 0.000002411 0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002596 RMS 0.000001011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000405 RMS 0.000000079 Search for a local minimum. Step number 42 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 42 DE= 2.14D-11 DEPred=-7.52D-12 R=-2.84D+00 Trust test=-2.84D+00 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00178 0.00196 0.00331 0.00944 0.01115 Eigenvalues --- 0.01242 0.01495 0.01571 0.01595 0.01796 Eigenvalues --- 0.01870 0.01904 0.01954 0.02031 0.02092 Eigenvalues --- 0.02099 0.02141 0.02152 0.02160 0.02190 Eigenvalues --- 0.02199 0.02213 0.02224 0.02241 0.02366 Eigenvalues --- 0.02454 0.02499 0.02524 0.02553 0.02607 Eigenvalues --- 0.02814 0.03337 0.04818 0.05070 0.05156 Eigenvalues --- 0.05478 0.05862 0.06537 0.06729 0.06875 Eigenvalues --- 0.07789 0.08189 0.09176 0.10049 0.12128 Eigenvalues --- 0.12960 0.15087 0.15836 0.15893 0.15956 Eigenvalues --- 0.15983 0.16001 0.16006 0.16011 0.16106 Eigenvalues --- 0.16700 0.17718 0.18939 0.20312 0.20717 Eigenvalues --- 0.22001 0.22454 0.22798 0.22923 0.23771 Eigenvalues --- 0.23963 0.24290 0.24473 0.24604 0.24917 Eigenvalues --- 0.25002 0.25144 0.25414 0.25970 0.27713 Eigenvalues --- 0.29040 0.29989 0.30531 0.30876 0.32347 Eigenvalues --- 0.33125 0.33407 0.34373 0.34769 0.34985 Eigenvalues --- 0.35084 0.35132 0.35247 0.35355 0.35407 Eigenvalues --- 0.35437 0.35439 0.35600 0.35648 0.35771 Eigenvalues --- 0.35980 0.36043 0.36461 0.40325 0.40661 Eigenvalues --- 0.42062 0.42542 0.44040 0.45814 0.46524 Eigenvalues --- 0.46662 0.47884 0.48357 0.48984 0.50186 Eigenvalues --- 0.50578 0.51220 0.51557 0.52461 0.53311 Eigenvalues --- 0.54920 0.56464 0.56838 0.58104 0.60487 Eigenvalues --- 0.64401 0.67914 1.28349 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.38494302D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.23121 0.76879 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 0.00000 -0.00000 3.29289 R2 3.23998 0.00000 -0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 -0.00000 0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 -0.00000 0.00000 -0.00000 2.60039 R7 2.56014 -0.00000 -0.00000 0.00000 0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 -0.00000 0.00000 2.55993 R10 2.49640 0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 -0.00000 0.00000 2.53327 R12 2.74564 0.00000 -0.00000 0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 -0.00000 0.00000 2.86817 R19 2.05287 -0.00000 -0.00000 0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 0.00000 -0.00000 0.00000 2.97084 R22 2.77605 -0.00000 -0.00000 0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 -0.00000 0.00000 -0.00000 2.79507 R24 2.77683 -0.00000 -0.00000 0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54456 -0.00000 0.00000 0.00000 0.00000 2.54456 R27 2.04476 -0.00000 -0.00000 0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 -0.00000 0.00000 -0.00000 2.73732 R29 2.55281 0.00000 0.00000 -0.00000 0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 0.00000 2.05702 R31 2.52553 0.00000 0.00000 -0.00000 0.00000 2.52553 R32 2.79148 -0.00000 -0.00000 0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 0.00000 0.00000 -0.00000 0.00000 2.58399 R35 2.04106 0.00000 -0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 0.00000 0.00000 -0.00000 0.00000 2.78907 R37 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 -0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 -0.00000 0.00000 2.64502 R42 2.04837 -0.00000 -0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 -0.00000 -0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 -0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 -0.00000 -0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86583 0.00000 0.00000 -0.00000 0.00000 1.86583 A3 1.79405 0.00000 0.00000 -0.00000 0.00000 1.79405 A4 1.79344 0.00000 -0.00000 0.00000 -0.00000 1.79344 A5 1.90991 -0.00000 -0.00000 0.00000 -0.00000 1.90991 A6 2.09551 -0.00000 -0.00000 0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 -0.00000 0.00000 2.27751 A8 1.94977 0.00000 0.00000 -0.00000 0.00000 1.94977 A9 2.00075 0.00000 0.00000 -0.00000 0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 -0.00000 -0.00000 0.00000 -0.00000 2.12384 A12 1.92659 0.00000 -0.00000 0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 -0.00000 -0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 0.00000 -0.00000 0.00000 -0.00000 1.92537 A16 1.88917 0.00000 0.00000 -0.00000 0.00000 1.88917 A17 1.90511 -0.00000 -0.00000 0.00000 -0.00000 1.90511 A18 1.96091 -0.00000 0.00000 -0.00000 0.00000 1.96091 A19 1.87636 0.00000 -0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 0.00000 0.00000 -0.00000 0.00000 1.90636 A21 1.97522 0.00000 -0.00000 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0.00000 3.14138 A77 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D2 3.13355 0.00000 0.00000 0.00000 0.00000 3.13355 D3 -0.00838 -0.00000 -0.00000 -0.00000 -0.00000 -0.00838 D4 3.12251 -0.00000 0.00000 -0.00000 0.00000 3.12251 D5 -0.85006 -0.00000 0.00000 -0.00000 0.00000 -0.85006 D6 1.68446 -0.00000 0.00000 -0.00000 0.00000 1.68446 D7 2.90723 0.00000 0.00000 -0.00000 0.00000 2.90723 D8 -0.00806 0.00000 -0.00000 -0.00000 -0.00000 -0.00806 D9 3.13424 0.00000 0.00000 -0.00000 -0.00000 3.13424 D10 0.00716 0.00000 0.00000 0.00000 0.00000 0.00716 D11 -3.13134 -0.00000 -0.00000 -0.00000 -0.00000 -3.13134 D12 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D13 3.11911 0.00000 -0.00000 0.00000 -0.00000 3.11911 D14 0.00553 -0.00000 -0.00000 -0.00000 -0.00000 0.00553 D15 -3.13676 -0.00000 -0.00000 0.00000 -0.00000 -3.13676 D16 -0.00433 -0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D17 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D18 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-0.00000 0.00000 -0.00000 3.08344 D55 -2.52204 -0.00000 -0.00001 0.00000 -0.00000 -2.52204 D56 0.51054 -0.00000 -0.00000 0.00000 -0.00000 0.51054 D57 1.21010 -0.00000 -0.00001 0.00000 -0.00000 1.21010 D58 -2.04051 -0.00000 -0.00000 0.00000 -0.00000 -2.04051 D59 -0.22673 -0.00000 -0.00000 0.00000 -0.00000 -0.22673 D60 -2.56738 -0.00000 -0.00000 0.00000 -0.00000 -2.56738 D61 2.28238 -0.00000 -0.00000 -0.00000 -0.00000 2.28238 D62 -0.05827 -0.00000 -0.00000 -0.00000 -0.00000 -0.05827 D63 3.13135 -0.00000 -0.00000 0.00000 -0.00000 3.13135 D64 -0.20465 -0.00000 -0.00000 0.00000 -0.00000 -0.20465 D65 -0.02725 -0.00000 0.00000 -0.00000 0.00000 -0.02725 D66 2.91993 0.00000 0.00000 0.00000 0.00000 2.91993 D67 -2.84012 -0.00000 -0.00000 0.00000 -0.00000 -2.84012 D68 0.47926 -0.00000 -0.00000 0.00000 -0.00000 0.47926 D69 0.49219 -0.00000 -0.00000 0.00000 -0.00000 0.49219 D70 -2.47161 -0.00000 -0.00000 0.00000 -0.00000 -2.47161 D71 -0.25770 0.00000 0.00000 -0.00000 0.00000 -0.25770 D72 2.69418 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0.02164 -0.00000 -0.00000 0.00000 -0.00000 0.02164 D91 0.00882 0.00000 -0.00000 0.00000 -0.00000 0.00882 D92 -3.12035 -0.00000 -0.00000 0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 0.00000 -0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 -0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 -0.00000 0.00000 -0.00685 D96 3.13578 -0.00000 0.00000 -0.00000 0.00000 3.13578 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 -0.00000 0.00000 3.12459 D100 -0.01075 0.00000 0.00000 -0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 -0.00000 0.00000 -3.13955 D103 3.13403 0.00000 0.00000 -0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 -0.00000 0.00000 -0.00419 D105 0.00326 0.00000 -0.00000 0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 0.00000 -0.00000 0.00000 -0.00000 3.14148 D108 -0.00183 0.00000 -0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 0.00000 -0.00000 0.00155 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 0.000020 0.000004 NO Predicted change in Energy=-3.143977D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702912 5.253411 7.299997 2 9 0 -1.095077 8.018795 3.886696 3 9 0 3.921159 9.708275 4.018116 4 8 0 3.114590 5.637897 4.848971 5 1 0 3.291223 5.419321 3.912279 6 7 0 5.238996 7.464270 0.932060 7 7 0 4.373449 6.037479 2.444554 8 7 0 4.968076 7.082780 3.068136 9 7 0 2.058799 7.509271 8.470581 10 7 0 -0.511759 9.399513 15.388662 11 6 0 4.559854 6.315739 1.166677 12 6 0 5.473104 7.920328 2.151330 13 6 0 4.956318 7.167496 4.518546 14 6 0 3.554950 6.926140 5.049147 15 6 0 2.442648 8.032172 4.944394 16 6 0 1.083259 7.559970 4.602661 17 6 0 0.139097 8.436397 4.210789 18 6 0 0.379460 9.855997 4.369493 19 6 0 1.668222 10.259577 4.336131 20 6 0 2.682316 9.397534 4.456973 21 6 0 3.103895 7.548827 6.300882 22 6 0 2.323035 6.880677 7.361971 23 6 0 1.047603 5.474325 8.868871 24 6 0 1.335570 6.724869 9.341060 25 6 0 0.939871 7.282833 10.648886 26 6 0 0.403901 6.470873 11.656262 27 6 0 0.026688 7.010265 12.875428 28 6 0 0.187854 8.381330 13.106336 29 6 0 0.728817 9.202120 12.110837 30 6 0 1.100455 8.651710 10.894255 31 6 0 -0.199051 8.944600 14.368622 32 1 0 4.193028 5.666438 0.385198 33 1 0 5.989624 8.831704 2.412207 34 1 0 0.852064 6.506218 4.686104 35 1 0 -0.453302 10.488426 4.671882 36 1 0 3.744902 8.323834 6.708298 37 1 0 0.485894 4.683639 9.344134 38 1 0 0.287555 5.404393 11.498615 39 1 0 -0.386069 6.374508 13.650282 40 1 0 0.854239 10.263560 12.291979 41 1 0 1.519881 9.281023 10.118591 42 1 0 5.344821 8.140553 4.805500 43 1 0 5.602128 6.386910 4.928612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208331 0.000000 3 F 5.961307 5.294737 0.000000 4 O 2.854504 4.931121 4.231886 0.000000 5 H 3.745248 5.098780 4.336260 0.977940 0.000000 6 N 7.611991 7.011267 4.036830 4.815697 4.105770 7 N 5.596593 5.992509 4.019379 2.743285 1.925500 8 N 5.649472 6.189346 2.981899 2.948639 2.508289 9 N 2.566286 5.587356 5.303626 4.211032 5.163804 10 N 9.355289 11.599218 12.208006 11.763726 12.728392 11 C 6.848961 6.502089 4.477493 4.013421 3.154572 12 C 6.916325 6.794277 3.014992 4.248452 3.757204 13 C 4.688799 6.143560 2.788825 2.416777 2.489220 14 C 3.360713 4.916090 2.989550 1.376066 1.905918 15 C 3.717201 3.692479 2.419361 2.488607 2.934677 16 C 3.602749 2.338435 3.607019 2.807372 3.151842 17 C 4.703204 1.342615 3.994846 4.134301 4.373529 18 C 5.614551 2.404717 3.562151 5.050070 5.326491 19 C 5.817852 3.585934 2.341109 4.869796 5.122681 20 C 5.120134 4.061384 1.350514 3.804655 4.061237 21 C 2.868783 4.866264 3.246870 2.399961 3.205513 22 C 1.742523 5.005630 4.661618 2.913113 3.869537 23 C 1.714526 5.990615 7.050779 4.523139 5.441016 24 C 2.542846 6.110022 6.627195 4.952301 5.916138 25 C 3.989467 7.099991 7.664070 6.408918 7.374511 26 C 4.706027 8.062825 9.010725 7.374340 8.331366 27 C 6.081258 9.114427 10.044807 8.708763 9.670901 28 C 6.767042 9.315530 9.914338 9.180212 10.145692 29 C 6.299631 8.506664 8.714320 8.433878 9.385726 30 C 4.982980 7.370673 7.506930 7.048778 7.999737 31 C 8.198036 10.560811 11.166571 10.608405 11.573448 32 H 7.361094 6.764476 5.441365 4.592288 3.648921 33 H 7.420954 7.282028 2.761497 4.940045 4.601733 34 H 3.020911 2.591968 4.485390 2.428896 2.780225 35 H 6.241925 2.669732 4.491320 6.024022 6.347778 36 H 3.734611 5.610693 3.030648 3.326957 4.057060 37 H 2.446277 6.588350 8.087922 5.294067 6.157609 38 H 4.433331 8.166276 9.363992 7.229413 8.159334 39 H 6.778409 9.926428 11.065480 9.500542 10.452921 40 H 7.123323 8.915581 8.841446 9.050101 9.981228 41 H 4.919312 6.875153 6.569968 6.601845 7.521216 42 H 5.274619 6.506252 2.259323 3.352478 3.524232 43 H 4.702358 6.971456 3.832249 2.599078 2.703598 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181991 6.620934 6.150788 0.000000 10 N 15.678319 14.237923 13.681783 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410898 12 C 1.322655 2.200077 1.340549 7.194398 14.602517 13 C 3.609829 2.432717 1.452929 4.912332 12.370982 14 C 4.480625 2.871160 2.438414 3.779513 11.382498 15 C 4.923505 3.735772 3.286256 3.585353 10.939875 16 C 5.545504 4.219093 4.204079 3.989367 11.057387 17 C 6.140364 5.177270 5.143635 4.763470 11.238152 18 C 6.414936 5.851360 5.517215 5.014601 11.064571 19 C 5.670262 5.359331 4.752777 4.981005 11.298251 20 C 4.764361 4.266114 3.537182 4.479214 11.388763 21 C 5.778413 4.332113 3.760721 2.408606 9.954181 22 C 7.084290 5.394086 5.047188 1.301525 8.877407 23 C 9.193510 7.256048 7.183715 2.306981 7.768294 24 C 9.300254 7.567232 7.257601 1.376982 6.865846 25 C 10.626952 8.980614 8.586864 2.459327 5.390087 26 C 11.805655 10.039955 9.744846 3.737047 4.831788 27 C 13.039107 11.342124 10.982056 4.876593 3.509242 28 C 13.212420 11.691297 11.193847 5.074559 2.595220 29 C 12.178953 10.804412 10.209474 4.229191 3.510289 30 C 10.852782 9.431020 8.869508 2.845662 4.833025 31 C 14.570687 13.097423 12.564496 6.476492 1.159833 32 H 2.150652 2.100279 3.131275 8.562965 16.160903 33 H 2.150385 3.228120 2.128975 7.341941 14.525108 34 H 5.852853 4.200526 4.460023 4.096899 11.170313 35 H 7.452116 6.933212 6.600133 5.442070 10.772118 36 H 6.027943 4.878729 4.035734 2.571399 9.727537 37 H 10.054197 8.034312 8.076756 3.349824 7.731176 38 H 11.849555 9.953459 9.787606 4.091065 5.633148 39 H 13.949269 12.179283 11.880671 5.839039 3.491191 40 H 12.494394 11.279024 10.588688 4.862115 3.493132 41 H 10.075950 8.806490 8.150536 2.479007 5.649358 42 H 3.933458 3.307650 2.068635 4.962789 12.160914 43 H 4.155117 2.793260 2.085097 5.134240 12.484712 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056599 3.614562 1.517768 0.000000 15 C 4.658310 4.122787 2.692127 1.572099 0.000000 16 C 5.043889 5.040795 3.893802 2.590434 1.479085 17 C 5.771214 5.741022 4.991036 3.827764 2.451106 18 C 6.345641 5.883220 5.310168 4.373755 2.813111 19 C 5.827593 4.972179 4.517280 3.896144 2.435375 20 C 4.883510 3.909812 3.185585 2.686996 1.469433 21 C 5.477261 4.792697 2.598771 1.469024 1.584592 22 C 6.610914 6.176940 3.886066 2.620847 2.680471 23 C 8.506920 8.407933 6.088531 4.794252 4.887766 24 C 8.796814 8.380961 6.046683 4.835977 4.718616 25 C 10.195678 9.652205 7.329817 6.190554 5.946518 26 C 11.283945 10.869290 8.494514 7.334191 7.186328 27 C 12.574849 12.062252 9.703786 8.585243 8.353590 28 C 12.881635 12.172039 9.897564 8.852865 8.474863 29 C 11.949171 11.105990 8.924928 7.939432 7.460825 30 C 10.585367 9.802740 7.597384 6.570193 6.130755 31 C 14.277586 13.508689 11.258771 10.247894 9.829912 32 H 1.080213 3.136533 4.463221 4.873029 5.426490 33 H 3.150503 1.079563 2.876451 4.063528 4.430830 34 H 5.115698 5.456995 4.160560 2.759299 2.219280 35 H 7.404695 6.933296 6.349494 5.375713 3.807094 36 H 5.950307 4.890342 2.756748 2.177708 2.211852 37 H 9.280717 9.331926 7.031396 5.735402 5.865089 38 H 11.217488 10.981419 8.580632 7.388317 7.382917 39 H 13.427808 12.997898 10.609361 9.477102 9.302794 40 H 12.372924 11.386721 9.318741 8.419670 7.841502 41 H 9.908134 8.997594 6.901927 5.948634 5.402170 42 H 4.145739 2.666378 1.086333 2.176649 2.907516 43 H 3.904300 3.175108 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775085 2.382838 1.350888 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639516 3.734474 4.059045 3.642742 2.644891 22 C 3.100366 4.137608 4.645959 4.582734 3.860397 23 C 4.748867 5.594371 6.315843 6.620388 6.126067 24 C 4.818037 5.539003 5.952696 6.136296 5.728103 25 C 6.054272 6.589465 6.809260 7.017292 6.771105 26 C 7.169445 7.705094 8.034716 8.338891 8.098536 27 C 8.358061 8.781939 8.976278 9.282901 9.144495 28 C 8.590045 8.895851 8.862493 9.090423 9.059055 29 C 7.693828 7.958949 7.776761 7.902326 7.901644 30 C 6.385636 6.755686 6.674029 6.776178 6.670617 31 C 9.946633 10.176158 10.057231 10.289157 10.331902 32 H 5.571635 6.224321 6.926061 6.563645 5.725616 33 H 5.521577 6.133501 6.029435 4.941135 3.929315 34 H 1.082038 2.111833 3.397737 3.856980 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478726 4.387716 4.375355 3.699578 2.711159 37 H 5.577785 6.368257 7.177163 7.587429 7.136485 38 H 7.268689 7.894777 8.405332 8.762433 8.441847 39 H 9.242494 9.676323 9.941823 10.298897 10.152369 40 H 8.153985 8.315984 7.947157 7.997381 8.091921 41 H 5.794665 6.125527 5.889251 5.866550 5.780895 42 H 4.305709 5.247930 5.271400 4.269420 2.964862 43 H 4.680010 5.878808 6.294716 5.551955 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539835 1.475911 0.000000 26 C 6.093607 4.721435 3.029358 2.508522 1.400482 27 C 7.279004 5.973961 4.410655 3.779733 2.421918 28 C 7.450541 6.309413 5.210178 4.270646 2.794867 29 C 6.490759 5.521083 4.950599 3.765181 2.421881 30 C 5.131199 4.136218 3.768389 2.486044 1.399935 31 C 8.828706 7.727474 6.621497 5.706019 4.230254 32 H 6.302771 7.324384 9.050045 9.460063 10.887564 33 H 5.009491 6.461466 8.796821 8.608598 9.784778 34 H 2.960622 3.076399 4.312606 4.685103 6.013785 35 H 4.893723 5.287766 6.708848 6.258246 6.923969 36 H 1.085133 2.128778 4.479196 3.910627 4.947739 37 H 4.931998 3.482963 1.080081 2.211013 2.943515 38 H 6.288624 4.840911 2.738269 2.738072 2.162428 39 H 8.220252 6.865735 5.072242 4.653621 3.404636 40 H 6.951545 6.156805 5.889978 4.632703 3.404676 41 H 4.481574 3.742415 4.034327 2.678142 2.147181 42 H 2.758271 4.153797 6.487360 6.216877 7.367797 43 H 3.078043 4.113088 6.091153 6.147148 7.433765 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918116 13.235184 13.610268 12.727624 11.354124 33 H 11.055603 12.180034 12.174882 11.039779 9.791910 34 H 6.984640 8.246231 8.652024 7.899983 6.573125 35 H 8.102907 8.923349 8.717279 7.641338 6.671253 36 H 6.251248 7.320114 7.320573 6.249447 4.962141 37 H 2.923501 4.253715 5.283551 5.303803 4.304201 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407089 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145006 1.083332 42 H 8.610079 9.730562 9.775283 8.706456 7.439682 43 H 8.502346 9.727589 10.008359 9.124633 7.809179 31 32 33 34 35 31 C 0.000000 32 H 15.019083 0.000000 33 H 13.463591 4.165985 0.000000 34 H 10.040004 5.510451 6.080544 0.000000 35 H 9.822159 7.950824 7.025820 4.190723 0.000000 36 H 8.638326 6.873438 4.873715 3.970076 5.143672 37 H 6.623475 9.745321 9.774921 5.015288 7.510498 38 H 4.583317 11.782590 11.261565 6.924087 8.544035 39 H 2.675138 14.051048 13.152247 9.050238 9.876260 40 H 2.676101 13.192895 11.226410 8.483334 7.734734 41 H 4.596811 10.721468 8.920137 6.136564 5.917593 42 H 11.083064 5.194895 2.573190 4.782277 6.256883 43 H 11.371422 4.811159 3.529796 4.757747 7.318236 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589652 2.280485 0.000000 39 H 8.309990 4.707682 2.454499 0.000000 40 H 6.579967 6.321470 4.956013 4.302101 0.000000 41 H 4.182945 4.775442 4.295504 4.955130 2.476303 42 H 2.492784 7.493906 8.823849 10.686075 8.984423 43 H 3.219976 6.969492 8.507348 10.579518 9.580712 41 42 43 41 H 0.000000 42 H 6.645282 0.000000 43 H 7.209474 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251306 0.0642734 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1516201011 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1174942986 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000007 0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2635 647. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2502 2429. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001735 -0.000000307 0.000000160 2 9 -0.000000146 -0.000002572 -0.000000173 3 9 -0.000001383 0.000001098 -0.000000091 4 8 0.000001536 0.000000540 0.000000174 5 1 0.000001734 0.000000645 0.000000207 6 7 0.000000424 0.000001855 0.000000177 7 7 0.000001305 0.000001357 0.000000203 8 7 0.000000613 0.000001801 0.000000210 9 7 -0.000000036 0.000000073 -0.000000036 10 7 -0.000001834 -0.000001351 -0.000000167 11 6 0.000001205 0.000001395 0.000000201 12 6 0.000000038 0.000002097 0.000000135 13 6 0.000000427 0.000001889 0.000000181 14 6 0.000000615 0.000000955 0.000000085 15 6 -0.000000224 0.000000004 -0.000000007 16 6 0.000000161 -0.000000941 -0.000000067 17 6 -0.000000514 -0.000001714 -0.000000174 18 6 -0.000001532 -0.000001432 -0.000000219 19 6 -0.000001837 -0.000000514 -0.000000202 20 6 -0.000001203 0.000000205 -0.000000085 21 6 0.000000027 0.000000656 0.000000057 22 6 0.000000507 0.000000126 0.000000033 23 6 0.000001459 -0.000000723 0.000000065 24 6 0.000000498 -0.000000473 0.000000013 25 6 0.000000036 -0.000000657 -0.000000041 26 6 0.000000579 -0.000001016 0.000000051 27 6 0.000000150 -0.000000982 -0.000000017 28 6 -0.000000962 -0.000000971 -0.000000013 29 6 -0.000001579 -0.000000804 -0.000000039 30 6 -0.000001013 -0.000000447 -0.000000100 31 6 -0.000001245 -0.000001436 -0.000000620 32 1 0.000001743 0.000001071 0.000000236 33 1 -0.000000653 0.000002499 0.000000124 34 1 0.000000916 -0.000001094 0.000000002 35 1 -0.000002008 -0.000002078 -0.000000309 36 1 -0.000000525 0.000001151 0.000000037 37 1 0.000002011 -0.000001073 0.000000114 38 1 0.000001401 -0.000001091 0.000000045 39 1 0.000000571 -0.000001435 -0.000000082 40 1 -0.000002273 -0.000000632 -0.000000287 41 1 -0.000001421 -0.000000256 -0.000000173 42 1 -0.000000297 0.000002192 0.000000131 43 1 0.000000994 0.000002392 0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002572 RMS 0.000001012 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 0.000000062 Search for a local minimum. Step number 43 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 43 DE= 1.59D-11 DEPred=-3.14D-11 R=-5.06D-01 Trust test=-5.06D-01 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00183 0.00248 0.00376 0.00954 0.01112 Eigenvalues --- 0.01217 0.01497 0.01569 0.01596 0.01798 Eigenvalues --- 0.01870 0.01913 0.01925 0.02038 0.02095 Eigenvalues --- 0.02098 0.02134 0.02152 0.02160 0.02190 Eigenvalues --- 0.02199 0.02213 0.02224 0.02238 0.02355 Eigenvalues --- 0.02458 0.02510 0.02533 0.02555 0.02608 Eigenvalues --- 0.02842 0.03341 0.04638 0.05041 0.05169 Eigenvalues --- 0.05461 0.05828 0.06499 0.06654 0.06839 Eigenvalues --- 0.07742 0.08189 0.09176 0.09976 0.12097 Eigenvalues --- 0.13041 0.15042 0.15840 0.15902 0.15956 Eigenvalues --- 0.15979 0.16000 0.16007 0.16012 0.16108 Eigenvalues --- 0.16658 0.17662 0.18949 0.20432 0.20717 Eigenvalues --- 0.22008 0.22353 0.22800 0.22919 0.23779 Eigenvalues --- 0.23960 0.24300 0.24500 0.24550 0.24920 Eigenvalues --- 0.25007 0.25146 0.25533 0.25970 0.27685 Eigenvalues --- 0.28961 0.29927 0.30418 0.30863 0.32369 Eigenvalues --- 0.33144 0.33404 0.34364 0.34732 0.34987 Eigenvalues --- 0.35087 0.35136 0.35249 0.35357 0.35408 Eigenvalues --- 0.35438 0.35451 0.35606 0.35672 0.35763 Eigenvalues --- 0.35981 0.36044 0.36514 0.40400 0.40583 Eigenvalues --- 0.42085 0.42543 0.43962 0.45811 0.46477 Eigenvalues --- 0.46637 0.47859 0.48300 0.48934 0.50189 Eigenvalues --- 0.50610 0.51201 0.51447 0.52446 0.53297 Eigenvalues --- 0.54941 0.56470 0.56824 0.58073 0.60478 Eigenvalues --- 0.64388 0.67982 1.28421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-9.51891337D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.54713 0.45287 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001021 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 -0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 -0.00000 -0.00000 0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 0.00000 2.49946 R9 2.55993 0.00000 -0.00000 0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 -0.00000 0.00000 2.49640 R11 2.53327 0.00000 -0.00000 0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 -0.00000 0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 -0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86817 -0.00000 -0.00000 0.00000 -0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 -0.00000 0.00000 2.06538 R21 2.97084 0.00000 -0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 0.00000 0.00000 -0.00000 0.00000 2.77605 R23 2.79507 -0.00000 0.00000 -0.00000 -0.00000 2.79507 R24 2.77683 0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 -0.00000 -0.00000 0.00000 0.00000 2.99444 R26 2.54456 0.00000 -0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 0.00000 0.00000 -0.00000 0.00000 2.73732 R29 2.55281 -0.00000 -0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 -0.00000 0.00000 0.00000 2.52553 R32 2.79147 0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 0.00000 0.00000 -0.00000 0.00000 2.05060 R34 2.58399 0.00000 -0.00000 0.00000 0.00000 2.58399 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 0.00000 -0.00000 0.00000 0.00000 2.78907 R37 2.64653 0.00000 -0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 -0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 0.00000 -0.00000 0.00000 2.61821 R40 2.04908 0.00000 0.00000 -0.00000 0.00000 2.04908 R41 2.64502 -0.00000 -0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 -0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 0.00000 -0.00000 0.00000 0.00000 1.55395 A2 1.86583 -0.00000 -0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 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-2.52204 0.00000 0.00000 -0.00000 0.00000 -2.52204 D56 0.51054 0.00000 0.00000 -0.00000 0.00000 0.51054 D57 1.21010 0.00000 0.00000 0.00000 0.00000 1.21010 D58 -2.04051 0.00000 0.00000 0.00000 0.00000 -2.04051 D59 -0.22673 0.00000 0.00000 0.00000 0.00000 -0.22673 D60 -2.56738 0.00000 0.00000 0.00000 0.00000 -2.56738 D61 2.28238 0.00000 0.00000 -0.00000 -0.00000 2.28238 D62 -0.05827 0.00000 0.00000 -0.00000 -0.00000 -0.05827 D63 3.13135 0.00000 0.00000 0.00000 0.00000 3.13135 D64 -0.20465 0.00000 0.00000 0.00000 0.00000 -0.20465 D65 -0.02725 0.00000 -0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 -0.00000 -0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 -0.00000 0.00000 -0.00000 -0.00000 -2.84012 D68 0.47926 -0.00000 0.00000 -0.00000 -0.00000 0.47926 D69 0.49219 0.00000 0.00000 -0.00000 0.00000 0.49219 D70 -2.47161 0.00000 0.00000 -0.00000 -0.00000 -2.47161 D71 -0.25770 -0.00000 -0.00000 0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 -0.00000 0.00000 -0.00000 2.69418 D73 2.77575 0.00000 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0.00882 D92 -3.12035 0.00000 0.00000 -0.00000 0.00000 -3.12035 D93 3.13435 -0.00000 -0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 -0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 -0.00000 -0.00000 -0.00000 -0.00685 D96 3.13578 0.00000 -0.00000 -0.00000 -0.00000 3.13578 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 0.00000 -0.00000 0.00000 0.00000 3.12459 D100 -0.01075 -0.00000 -0.00000 0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 -0.00000 -0.00000 0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 -0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 -0.00000 0.00000 0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 -0.00000 0.00000 0.00000 -0.00183 D109 0.00088 0.00000 0.00000 -0.00000 0.00000 0.00088 D110 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 0.00000 0.00000 -0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 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 0.000010 0.000004 NO Predicted change in Energy=-1.275626D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702925 5.253405 7.300001 2 9 0 -1.095078 8.018802 3.886717 3 9 0 3.921162 9.708272 4.018114 4 8 0 3.114590 5.637895 4.848969 5 1 0 3.291218 5.419321 3.912275 6 7 0 5.238993 7.464272 0.932055 7 7 0 4.373438 6.037484 2.444547 8 7 0 4.968074 7.082779 3.068131 9 7 0 2.058804 7.509268 8.470581 10 7 0 -0.511779 9.399520 15.388649 11 6 0 4.559844 6.315744 1.166670 12 6 0 5.473106 7.920325 2.151326 13 6 0 4.956319 7.167491 4.518541 14 6 0 3.554953 6.926137 5.049145 15 6 0 2.442652 8.032171 4.944397 16 6 0 1.083261 7.559972 4.602670 17 6 0 0.139098 8.436402 4.210804 18 6 0 0.379465 9.856001 4.369510 19 6 0 1.668228 10.259578 4.336142 20 6 0 2.682320 9.397533 4.456978 21 6 0 3.103902 7.548822 6.300883 22 6 0 2.323043 6.880673 7.361972 23 6 0 1.047614 5.474320 8.868874 24 6 0 1.335576 6.724866 9.341060 25 6 0 0.939873 7.282832 10.648885 26 6 0 0.403907 6.470872 11.656263 27 6 0 0.026688 7.010266 12.875426 28 6 0 0.187845 8.381334 13.106329 29 6 0 0.728803 9.202123 12.110828 30 6 0 1.100447 8.651712 10.894249 31 6 0 -0.199066 8.944606 14.368612 32 1 0 4.193012 5.666448 0.385191 33 1 0 5.989632 8.831697 2.412205 34 1 0 0.852064 6.506221 4.686113 35 1 0 -0.453294 10.488430 4.671904 36 1 0 3.744911 8.323827 6.708298 37 1 0 0.485906 4.683634 9.344138 38 1 0 0.287569 5.404390 11.498620 39 1 0 -0.386065 6.374510 13.650282 40 1 0 0.854217 10.263565 12.291966 41 1 0 1.519869 9.281024 10.118582 42 1 0 5.344825 8.140548 4.805496 43 1 0 5.602129 6.386903 4.928604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208335 0.000000 3 F 5.961308 5.294737 0.000000 4 O 2.854503 4.931122 4.231885 0.000000 5 H 3.745249 5.098780 4.336258 0.977940 0.000000 6 N 7.611993 7.011276 4.036827 4.815698 4.105772 7 N 5.596592 5.992508 4.019372 2.743285 1.925500 8 N 5.649472 6.189349 2.981896 2.948640 2.508290 9 N 2.566286 5.587343 5.303627 4.211033 5.163804 10 N 9.355288 11.599184 12.208005 11.763726 12.728391 11 C 6.848963 6.502092 4.477487 4.013422 3.154573 12 C 6.916327 6.794286 3.014992 4.248454 3.757206 13 C 4.688797 6.143561 2.788825 2.416777 2.489220 14 C 3.360713 4.916091 2.989550 1.376066 1.905918 15 C 3.717203 3.692479 2.419361 2.488607 2.934676 16 C 3.602753 2.338435 3.607018 2.807373 3.151842 17 C 4.703207 1.342615 3.994845 4.134301 4.373529 18 C 5.614554 2.404717 3.562151 5.050071 5.326491 19 C 5.817855 3.585934 2.341110 4.869796 5.122680 20 C 5.120136 4.061384 1.350514 3.804655 4.061235 21 C 2.868782 4.866263 3.246871 2.399961 3.205512 22 C 1.742523 5.005626 4.661619 2.913114 3.869537 23 C 1.714526 5.990610 7.050781 4.523139 5.441016 24 C 2.542846 6.110009 6.627196 4.952301 5.916138 25 C 3.989467 7.099971 7.664070 6.408919 7.374511 26 C 4.706027 8.062809 9.010725 7.374341 8.331366 27 C 6.081258 9.114406 10.044807 8.708764 9.670901 28 C 6.767042 9.315501 9.914337 9.180212 10.145692 29 C 6.299631 8.506632 8.714319 8.433879 9.385725 30 C 4.982980 7.370645 7.506929 7.048779 7.999736 31 C 8.198036 10.560780 11.166570 10.608405 11.573448 32 H 7.361096 6.764477 5.441357 4.592289 3.648922 33 H 7.420956 7.282040 2.761502 4.940047 4.601735 34 H 3.020914 2.591968 4.485390 2.428896 2.780224 35 H 6.241928 2.669732 4.491320 6.024022 6.347777 36 H 3.734610 5.610692 3.030650 3.326958 4.057060 37 H 2.446277 6.588346 8.087924 5.294067 6.157609 38 H 4.433332 8.166267 9.363993 7.229414 8.159335 39 H 6.778409 9.926409 11.065480 9.500543 10.452922 40 H 7.123323 8.915544 8.841444 9.050101 9.981227 41 H 4.919311 6.875121 6.569967 6.601845 7.521215 42 H 5.274617 6.506253 2.259324 3.352478 3.524233 43 H 4.702354 6.971457 3.832249 2.599078 2.703599 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181992 6.620933 6.150789 0.000000 10 N 15.678319 14.237922 13.681786 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811965 15.410896 12 C 1.322655 2.200077 1.340549 7.194400 14.602520 13 C 3.609829 2.432718 1.452929 4.912334 12.370987 14 C 4.480626 2.871159 2.438414 3.779514 11.382499 15 C 4.923507 3.735768 3.286255 3.585350 10.939868 16 C 5.545509 4.219091 4.204080 3.989360 11.057371 17 C 6.140371 5.177268 5.143637 4.763459 11.238126 18 C 6.414941 5.851357 5.517217 5.014590 11.064544 19 C 5.670265 5.359326 4.752777 4.980998 11.298232 20 C 4.764363 4.266109 3.537181 4.479210 11.388754 21 C 5.778415 4.332112 3.760721 2.408606 9.954182 22 C 7.084291 5.394085 5.047188 1.301525 8.877407 23 C 9.193512 7.256048 7.183715 2.306981 7.768293 24 C 9.300255 7.567231 7.257602 1.376982 6.865845 25 C 10.626953 8.980613 8.586865 2.459327 5.390086 26 C 11.805656 10.039955 9.744848 3.737047 4.831788 27 C 13.039108 11.342124 10.982057 4.876593 3.509241 28 C 13.212420 11.691296 11.193849 5.074559 2.595220 29 C 12.178953 10.804410 10.209476 4.229192 3.510289 30 C 10.852782 9.431019 8.869510 2.845662 4.833025 31 C 14.570687 13.097422 12.564498 6.476492 1.159833 32 H 2.150652 2.100279 3.131275 8.562964 16.160899 33 H 2.150385 3.228120 2.128975 7.341944 14.525113 34 H 5.852859 4.200524 4.460025 4.096892 11.170297 35 H 7.452122 6.933209 6.600134 5.442057 10.772084 36 H 6.027943 4.878728 4.035733 2.571401 9.727540 37 H 10.054199 8.034312 8.076756 3.349824 7.731175 38 H 11.849557 9.953459 9.787607 4.091064 5.633148 39 H 13.949271 12.179284 11.880672 5.839039 3.491191 40 H 12.494394 11.279022 10.588690 4.862116 3.493132 41 H 10.075949 8.806487 8.150537 2.479008 5.649358 42 H 3.933458 3.307650 2.068635 4.962791 12.160920 43 H 4.155116 2.793262 2.085097 5.134243 12.484722 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537229 0.000000 14 C 4.056599 3.614564 1.517768 0.000000 15 C 4.658309 4.122791 2.692127 1.572099 0.000000 16 C 5.043889 5.040801 3.893802 2.590434 1.479085 17 C 5.771215 5.741029 4.991037 3.827764 2.451106 18 C 6.345641 5.883227 5.310169 4.373755 2.813111 19 C 5.827591 4.972185 4.517280 3.896144 2.435375 20 C 4.883507 3.909815 3.185584 2.686996 1.469433 21 C 5.477261 4.792699 2.598770 1.469024 1.584592 22 C 6.610914 6.176941 3.886066 2.620847 2.680471 23 C 8.506920 8.407935 6.088531 4.794252 4.887765 24 C 8.796814 8.380963 6.046684 4.835978 4.718613 25 C 10.195677 9.652207 7.329820 6.190554 5.946514 26 C 11.283945 10.869292 8.494516 7.334191 7.186325 27 C 12.574849 12.062254 9.703788 8.585243 8.353585 28 C 12.881633 12.172041 9.897569 8.852866 8.474857 29 C 11.949169 11.105993 8.924934 7.939433 7.460817 30 C 10.585365 9.802743 7.597389 6.570194 6.130749 31 C 14.277584 13.508692 11.258776 10.247894 9.829905 32 H 1.080213 3.136533 4.463222 4.873028 5.426487 33 H 3.150503 1.079563 2.876451 4.063530 4.430836 34 H 5.115700 5.457001 4.160561 2.759299 2.219280 35 H 7.404695 6.933303 6.349493 5.375712 3.807094 36 H 5.950306 4.890343 2.756748 2.177708 2.211852 37 H 9.280718 9.331928 7.031396 5.735402 5.865089 38 H 11.217489 10.981421 8.580632 7.388317 7.382916 39 H 13.427808 12.997900 10.609363 9.477103 9.302791 40 H 12.372920 11.386724 9.318747 8.419671 7.841493 41 H 9.908131 8.997597 6.901933 5.948634 5.402162 42 H 4.145739 2.666377 1.086333 2.176649 2.907515 43 H 3.904301 3.175106 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775085 2.382838 1.350888 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639515 3.734473 4.059043 3.642742 2.644891 22 C 3.100364 4.137604 4.645956 4.582732 3.860397 23 C 4.748864 5.594367 6.315840 6.620387 6.126067 24 C 4.818030 5.538993 5.952686 6.136290 5.728100 25 C 6.054262 6.589450 6.809244 7.017282 6.771100 26 C 7.169438 7.705082 8.034704 8.338883 8.098532 27 C 8.358051 8.781923 8.976262 9.282891 9.144490 28 C 8.590031 8.895829 8.862470 9.090408 9.059048 29 C 7.693812 7.958923 7.776735 7.902308 7.901635 30 C 6.385621 6.755663 6.674005 6.776162 6.670610 31 C 9.946618 10.176133 10.057205 10.289140 10.331893 32 H 5.571634 6.224321 6.926059 6.563642 5.725612 33 H 5.521585 6.133511 6.029446 4.941145 3.929323 34 H 1.082038 2.111833 3.397737 3.856980 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478725 4.387714 4.375353 3.699577 2.711160 37 H 5.577784 6.368254 7.177161 7.587428 7.136485 38 H 7.268685 7.894770 8.405325 8.762429 8.441845 39 H 9.242485 9.676309 9.941809 10.298888 10.152365 40 H 8.153966 8.315955 7.947126 7.997360 8.091910 41 H 5.794647 6.125501 5.889224 5.866532 5.780885 42 H 4.305709 5.247931 5.271401 4.269420 2.964862 43 H 4.680010 5.878808 6.294716 5.551955 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864041 3.588689 2.539835 1.475911 0.000000 26 C 6.093607 4.721435 3.029358 2.508522 1.400482 27 C 7.279004 5.973961 4.410655 3.779733 2.421918 28 C 7.450541 6.309413 5.210178 4.270646 2.794867 29 C 6.490759 5.521084 4.950598 3.765181 2.421881 30 C 5.131199 4.136218 3.768389 2.486044 1.399935 31 C 8.828706 7.727474 6.621496 5.706018 4.230253 32 H 6.302770 7.324384 9.050045 9.460063 10.887563 33 H 5.009494 6.461468 8.796824 8.608601 9.784782 34 H 2.960621 3.076397 4.312604 4.685096 6.013775 35 H 4.893721 5.287762 6.708844 6.258234 6.923950 36 H 1.085133 2.128778 4.479196 3.910628 4.947741 37 H 4.931998 3.482963 1.080081 2.211013 2.943515 38 H 6.288623 4.840910 2.738270 2.738072 2.162428 39 H 8.220252 6.865734 5.072242 4.653621 3.404636 40 H 6.951546 6.156805 5.889977 4.632703 3.404676 41 H 4.481574 3.742416 4.034327 2.678142 2.147181 42 H 2.758271 4.153796 6.487360 6.216878 7.367800 43 H 3.078043 4.113089 6.091153 6.147151 7.433770 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918115 13.235183 13.610265 12.727620 11.354120 33 H 11.055606 12.180037 12.174886 11.039784 9.791915 34 H 6.984632 8.246221 8.652010 7.899967 6.573110 35 H 8.102891 8.923328 8.717250 7.641304 6.671224 36 H 6.251249 7.320116 7.320576 6.249451 4.962145 37 H 2.923502 4.253715 5.283550 5.303802 4.304200 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145007 1.083332 42 H 8.610081 9.730565 9.775288 8.706462 7.439687 43 H 8.502350 9.727595 10.008367 9.124643 7.809188 31 32 33 34 35 31 C 0.000000 32 H 15.019079 0.000000 33 H 13.463596 4.165985 0.000000 34 H 10.039989 5.510452 6.080551 0.000000 35 H 9.822127 7.950822 7.025831 4.190722 0.000000 36 H 8.638329 6.873437 4.873717 3.970075 5.143669 37 H 6.623474 9.745322 9.774924 5.015286 7.510494 38 H 4.583317 11.782591 11.261567 6.924084 8.544027 39 H 2.675138 14.051048 13.152250 9.050229 9.876242 40 H 2.676101 13.192889 11.226416 8.483316 7.734695 41 H 4.596811 10.721462 8.920142 6.136548 5.917559 42 H 11.083069 5.194895 2.573190 4.782277 6.256883 43 H 11.371432 4.811161 3.529793 4.757747 7.318235 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589652 2.280486 0.000000 39 H 8.309991 4.707682 2.454499 0.000000 40 H 6.579973 6.321469 4.956013 4.302101 0.000000 41 H 4.182951 4.775441 4.295504 4.955130 2.476303 42 H 2.492784 7.493905 8.823848 10.686077 8.984431 43 H 3.219976 6.969492 8.507349 10.579523 9.580724 41 42 43 41 H 0.000000 42 H 6.645289 0.000000 43 H 7.209484 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251311 0.0642734 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1519620265 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1178362151 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000006 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2781 1334. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2679 2477. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001658 -0.000000274 0.000000094 2 9 -0.000000166 -0.000002606 -0.000000246 3 9 -0.000001403 0.000001115 -0.000000000 4 8 0.000001537 0.000000550 0.000000199 5 1 0.000001759 0.000000636 0.000000201 6 7 0.000000387 0.000001874 0.000000211 7 7 0.000001464 0.000001249 0.000000203 8 7 0.000000570 0.000001837 0.000000187 9 7 0.000000051 -0.000000001 0.000000024 10 7 -0.000001715 -0.000001436 -0.000000264 11 6 0.000001282 0.000001354 0.000000204 12 6 -0.000000077 0.000002179 0.000000115 13 6 0.000000402 0.000001884 0.000000172 14 6 0.000000632 0.000000948 0.000000133 15 6 -0.000000288 0.000000058 0.000000047 16 6 0.000000132 -0.000000921 -0.000000043 17 6 -0.000000436 -0.000001671 -0.000000151 18 6 -0.000001546 -0.000001479 -0.000000282 19 6 -0.000001806 -0.000000572 -0.000000221 20 6 -0.000001190 0.000000214 -0.000000077 21 6 0.000000054 0.000000657 0.000000026 22 6 0.000000482 0.000000148 0.000000045 23 6 0.000001401 -0.000000679 0.000000071 24 6 0.000000507 -0.000000441 0.000000023 25 6 0.000000006 -0.000000657 -0.000000056 26 6 0.000000520 -0.000000977 -0.000000043 27 6 0.000000076 -0.000001237 -0.000000106 28 6 -0.000000875 -0.000001057 -0.000000169 29 6 -0.000001371 -0.000000698 -0.000000222 30 6 -0.000000962 -0.000000517 -0.000000134 31 6 -0.000001460 -0.000001178 -0.000000104 32 1 0.000001781 0.000001040 0.000000236 33 1 -0.000000703 0.000002526 0.000000123 34 1 0.000000909 -0.000001114 -0.000000001 35 1 -0.000002017 -0.000002059 -0.000000352 36 1 -0.000000541 0.000001143 0.000000027 37 1 0.000002004 -0.000001067 0.000000107 38 1 0.000001323 -0.000001066 0.000000027 39 1 0.000000508 -0.000001427 -0.000000056 40 1 -0.000002193 -0.000000603 -0.000000220 41 1 -0.000001384 -0.000000273 -0.000000128 42 1 -0.000000296 0.000002203 0.000000133 43 1 0.000000983 0.000002397 0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002606 RMS 0.000001008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000089 Search for a local minimum. Step number 44 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 44 DE= 3.46D-11 DEPred=-1.28D-11 R=-2.71D+00 Trust test=-2.71D+00 RLast= 2.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00153 0.00180 0.00362 0.00941 0.01117 Eigenvalues --- 0.01242 0.01500 0.01572 0.01589 0.01797 Eigenvalues --- 0.01871 0.01898 0.01965 0.02025 0.02091 Eigenvalues --- 0.02100 0.02144 0.02154 0.02160 0.02191 Eigenvalues --- 0.02201 0.02213 0.02224 0.02243 0.02375 Eigenvalues --- 0.02455 0.02495 0.02526 0.02570 0.02607 Eigenvalues --- 0.02827 0.03342 0.04890 0.05115 0.05181 Eigenvalues --- 0.05499 0.05883 0.06553 0.06789 0.06919 Eigenvalues --- 0.07794 0.08203 0.09178 0.10062 0.12144 Eigenvalues --- 0.12923 0.15134 0.15829 0.15887 0.15956 Eigenvalues --- 0.15983 0.16001 0.16007 0.16012 0.16107 Eigenvalues --- 0.16703 0.17760 0.18991 0.20325 0.20725 Eigenvalues --- 0.21997 0.22539 0.22793 0.22926 0.23771 Eigenvalues --- 0.23964 0.24296 0.24460 0.24611 0.24921 Eigenvalues --- 0.25000 0.25155 0.25406 0.25973 0.27738 Eigenvalues --- 0.28995 0.29985 0.30533 0.30825 0.32395 Eigenvalues --- 0.33022 0.33369 0.34379 0.34776 0.34978 Eigenvalues --- 0.35096 0.35146 0.35249 0.35355 0.35403 Eigenvalues --- 0.35435 0.35439 0.35593 0.35644 0.35765 Eigenvalues --- 0.35979 0.36046 0.36424 0.40322 0.40691 Eigenvalues --- 0.42073 0.42540 0.43991 0.45813 0.46522 Eigenvalues --- 0.46674 0.47887 0.48403 0.49004 0.50240 Eigenvalues --- 0.50551 0.51203 0.51551 0.52480 0.53310 Eigenvalues --- 0.54924 0.56442 0.56823 0.58098 0.60507 Eigenvalues --- 0.64407 0.67808 1.28354 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.43749207D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.38142 0.61858 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000808 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 -0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 0.00000 -0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 -0.00000 0.00000 -0.00000 2.55210 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 -0.00000 0.00000 0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 -0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 -0.00000 0.00000 0.00000 2.60212 R15 2.19177 -0.00000 -0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 0.00000 -0.00000 0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 -0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 0.00000 -0.00000 0.00000 2.97084 R22 2.77605 -0.00000 -0.00000 0.00000 0.00000 2.77605 R23 2.79507 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 0.00000 -0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 -0.00000 0.00000 -0.00000 0.00000 2.54456 R27 2.04476 0.00000 0.00000 -0.00000 0.00000 2.04476 R28 2.73732 -0.00000 -0.00000 0.00000 0.00000 2.73732 R29 2.55281 0.00000 -0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 -0.00000 0.00000 2.05702 R31 2.52553 -0.00000 -0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 0.00000 -0.00000 0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 -0.00000 0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 -0.00000 0.00000 0.00000 2.78907 R37 2.64653 0.00000 -0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 -0.00000 0.00000 0.00000 2.64549 R39 2.61821 0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 -0.00000 0.00000 0.00000 2.04908 R41 2.64502 0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R47 2.04720 -0.00000 -0.00000 0.00000 -0.00000 2.04720 A1 1.55395 -0.00000 -0.00000 0.00000 0.00000 1.55395 A2 1.86583 -0.00000 0.00000 0.00000 0.00000 1.86583 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 -0.00000 -0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 -0.00000 0.00000 -0.00000 0.00000 1.90991 A6 2.09551 -0.00000 -0.00000 0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94977 0.00000 0.00000 -0.00000 0.00000 1.94977 A9 2.00075 -0.00000 -0.00000 0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 -0.00000 -0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 -0.00000 -0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 -0.00000 0.00000 0.00000 2.21247 A14 2.14412 0.00000 0.00000 -0.00000 0.00000 2.14412 A15 1.92537 0.00000 -0.00000 0.00000 0.00000 1.92537 A16 1.88917 0.00000 0.00000 -0.00000 0.00000 1.88917 A17 1.90511 -0.00000 -0.00000 -0.00000 -0.00000 1.90511 A18 1.96091 -0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 0.00000 0.00000 -0.00000 0.00000 1.87636 A20 1.90636 0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 0.00000 0.00000 -0.00000 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0.00000 -0.00000 2.11860 A59 2.08773 -0.00000 0.00000 0.00000 0.00000 2.08773 A60 2.07686 0.00000 0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 0.00000 0.00000 -0.00000 0.00000 2.10765 A62 2.10217 -0.00000 0.00000 -0.00000 -0.00000 2.10217 A63 2.07330 0.00000 -0.00000 0.00000 -0.00000 2.07330 A64 2.08883 -0.00000 -0.00000 0.00000 0.00000 2.08883 A65 2.09943 0.00000 0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 -0.00000 -0.00000 0.00000 0.00000 2.09491 A67 2.09649 -0.00000 -0.00000 0.00000 -0.00000 2.09649 A68 2.09259 -0.00000 0.00000 -0.00000 0.00000 2.09259 A69 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 -0.00000 -0.00000 0.00000 0.00000 2.08892 A71 2.09471 0.00000 -0.00000 0.00000 0.00000 2.09471 A72 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09956 A73 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A74 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A75 2.09622 -0.00000 -0.00000 0.00000 0.00000 2.09622 A76 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A77 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-0.00000 -0.00000 -0.00000 0.02164 D91 0.00882 -0.00000 -0.00000 -0.00000 -0.00000 0.00882 D92 -3.12035 -0.00000 -0.00000 0.00000 0.00000 -3.12035 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12459 -0.00000 -0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 -0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 -0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 -0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 0.00000 0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.434137D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702915 5.253410 7.299997 2 9 0 -1.095079 8.018799 3.886701 3 9 0 3.921159 9.708274 4.018113 4 8 0 3.114589 5.637897 4.848970 5 1 0 3.291221 5.419321 3.912278 6 7 0 5.238998 7.464269 0.932059 7 7 0 4.373447 6.037480 2.444553 8 7 0 4.968076 7.082779 3.068135 9 7 0 2.058799 7.509271 8.470580 10 7 0 -0.511761 9.399513 15.388660 11 6 0 4.559854 6.315739 1.166676 12 6 0 5.473107 7.920326 2.151330 13 6 0 4.956317 7.167494 4.518545 14 6 0 3.554950 6.926140 5.049146 15 6 0 2.442648 8.032172 4.944394 16 6 0 1.083259 7.559972 4.602662 17 6 0 0.139096 8.436400 4.210792 18 6 0 0.379461 9.856000 4.369497 19 6 0 1.668223 10.259578 4.336133 20 6 0 2.682317 9.397535 4.456973 21 6 0 3.103895 7.548826 6.300882 22 6 0 2.323035 6.880676 7.361970 23 6 0 1.047605 5.474324 8.868871 24 6 0 1.335571 6.724869 9.341059 25 6 0 0.939871 7.282833 10.648886 26 6 0 0.403905 6.470872 11.656263 27 6 0 0.026691 7.010264 12.875429 28 6 0 0.187853 8.381330 13.106335 29 6 0 0.728812 9.202121 12.110835 30 6 0 1.100451 8.651711 10.894253 31 6 0 -0.199053 8.944601 14.368620 32 1 0 4.193027 5.666439 0.385197 33 1 0 5.989629 8.831700 2.412208 34 1 0 0.852063 6.506220 4.686105 35 1 0 -0.453299 10.488428 4.671887 36 1 0 3.744903 8.323833 6.708297 37 1 0 0.485897 4.683638 9.344135 38 1 0 0.287562 5.404391 11.498617 39 1 0 -0.386063 6.374507 13.650284 40 1 0 0.854230 10.263562 12.291975 41 1 0 1.519873 9.281024 10.118587 42 1 0 5.344821 8.140552 4.805499 43 1 0 5.602127 6.386908 4.928611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208333 0.000000 3 F 5.961308 5.294737 0.000000 4 O 2.854503 4.931121 4.231885 0.000000 5 H 3.745248 5.098780 4.336259 0.977940 0.000000 6 N 7.611992 7.011272 4.036829 4.815697 4.105771 7 N 5.596592 5.992510 4.019376 2.743285 1.925500 8 N 5.649471 6.189348 2.981898 2.948639 2.508289 9 N 2.566286 5.587352 5.303628 4.211032 5.163804 10 N 9.355289 11.599211 12.208008 11.763726 12.728391 11 C 6.848962 6.502093 4.477490 4.013422 3.154573 12 C 6.916326 6.794282 3.014992 4.248453 3.757205 13 C 4.688798 6.143561 2.788825 2.416777 2.489220 14 C 3.360713 4.916090 2.989550 1.376066 1.905918 15 C 3.717202 3.692479 2.419361 2.488607 2.934677 16 C 3.602751 2.338435 3.607018 2.807373 3.151842 17 C 4.703205 1.342615 3.994845 4.134301 4.373530 18 C 5.614552 2.404718 3.562151 5.050071 5.326491 19 C 5.817853 3.585933 2.341110 4.869796 5.122681 20 C 5.120135 4.061384 1.350514 3.804655 4.061236 21 C 2.868783 4.866264 3.246871 2.399961 3.205513 22 C 1.742523 5.005629 4.661619 2.913113 3.869537 23 C 1.714526 5.990615 7.050781 4.523139 5.441016 24 C 2.542846 6.110020 6.627197 4.952301 5.916138 25 C 3.989467 7.099987 7.664072 6.408918 7.374510 26 C 4.706027 8.062824 9.010726 7.374340 8.331366 27 C 6.081258 9.114425 10.044809 8.708762 9.670901 28 C 6.767042 9.315524 9.914340 9.180212 10.145692 29 C 6.299631 8.506657 8.714323 8.433878 9.385725 30 C 4.982980 7.370666 7.506932 7.048778 7.999737 31 C 8.198036 10.560805 11.166573 10.608405 11.573448 32 H 7.361095 6.764480 5.441362 4.592289 3.648921 33 H 7.420955 7.282034 2.761499 4.940045 4.601733 34 H 3.020912 2.591968 4.485390 2.428896 2.780225 35 H 6.241926 2.669732 4.491320 6.024022 6.347778 36 H 3.734611 5.610693 3.030650 3.326957 4.057060 37 H 2.446277 6.588351 8.087924 5.294066 6.157608 38 H 4.433331 8.166278 9.363994 7.229413 8.159334 39 H 6.778409 9.926427 11.065482 9.500541 10.452921 40 H 7.123323 8.915571 8.841448 9.050101 9.981228 41 H 4.919312 6.875143 6.569970 6.601845 7.521216 42 H 5.274618 6.506253 2.259323 3.352478 3.524233 43 H 4.702356 6.971457 3.832249 2.599078 2.703599 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181992 6.620934 6.150788 0.000000 10 N 15.678320 14.237922 13.681784 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410898 12 C 1.322655 2.200077 1.340549 7.194399 14.602518 13 C 3.609829 2.432718 1.452929 4.912332 12.370982 14 C 4.480625 2.871160 2.438414 3.779513 11.382498 15 C 4.923507 3.735771 3.286256 3.585353 10.939875 16 C 5.545508 4.219094 4.204080 3.989365 11.057385 17 C 6.140368 5.177271 5.143637 4.763467 11.238147 18 C 6.414940 5.851361 5.517217 5.014598 11.064566 19 C 5.670265 5.359330 4.752778 4.981003 11.298248 20 C 4.764363 4.266113 3.537182 4.479213 11.388763 21 C 5.778414 4.332113 3.760721 2.408606 9.954181 22 C 7.084291 5.394086 5.047188 1.301525 8.877407 23 C 9.193511 7.256048 7.183715 2.306981 7.768293 24 C 9.300255 7.567232 7.257601 1.376982 6.865845 25 C 10.626953 8.980614 8.586864 2.459327 5.390086 26 C 11.805656 10.039955 9.744846 3.737047 4.831788 27 C 13.039108 11.342123 10.982056 4.876593 3.509241 28 C 13.212421 11.691297 11.193847 5.074559 2.595219 29 C 12.178954 10.804412 10.209475 4.229191 3.510288 30 C 10.852783 9.431020 8.869509 2.845662 4.833025 31 C 14.570688 13.097423 12.564496 6.476492 1.159833 32 H 2.150652 2.100279 3.131275 8.562966 16.160903 33 H 2.150385 3.228120 2.128975 7.341942 14.525109 34 H 5.852856 4.200526 4.460024 4.096898 11.170311 35 H 7.452121 6.933213 6.600135 5.442066 10.772111 36 H 6.027943 4.878729 4.035734 2.571400 9.727537 37 H 10.054198 8.034312 8.076756 3.349824 7.731176 38 H 11.849555 9.953458 9.787605 4.091064 5.633148 39 H 13.949270 12.179283 11.880670 5.839039 3.491191 40 H 12.494396 11.279024 10.588689 4.862115 3.493132 41 H 10.075951 8.806490 8.150537 2.479007 5.649358 42 H 3.933458 3.307650 2.068635 4.962789 12.160914 43 H 4.155117 2.793260 2.085097 5.134240 12.484712 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537229 0.000000 14 C 4.056599 3.614563 1.517768 0.000000 15 C 4.658311 4.122789 2.692127 1.572099 0.000000 16 C 5.043891 5.040798 3.893802 2.590434 1.479085 17 C 5.771217 5.741026 4.991037 3.827764 2.451106 18 C 6.345644 5.883224 5.310169 4.373755 2.813111 19 C 5.827594 4.972183 4.517280 3.896143 2.435375 20 C 4.883510 3.909814 3.185585 2.686996 1.469433 21 C 5.477262 4.792698 2.598770 1.469024 1.584591 22 C 6.610914 6.176940 3.886066 2.620847 2.680471 23 C 8.506920 8.407934 6.088530 4.794252 4.887766 24 C 8.796814 8.380962 6.046682 4.835977 4.718615 25 C 10.195678 9.652206 7.329817 6.190554 5.946518 26 C 11.283945 10.869290 8.494513 7.334190 7.186329 27 C 12.574849 12.062253 9.703785 8.585243 8.353590 28 C 12.881635 12.172040 9.897565 8.852865 8.474863 29 C 11.949172 11.105992 8.924930 7.939433 7.460824 30 C 10.585367 9.802742 7.597385 6.570193 6.130754 31 C 14.277585 13.508690 11.258771 10.247893 9.829911 32 H 1.080213 3.136533 4.463222 4.873029 5.426490 33 H 3.150503 1.079563 2.876451 4.063529 4.430833 34 H 5.115700 5.456998 4.160561 2.759299 2.219280 35 H 7.404698 6.933300 6.349494 5.375712 3.807094 36 H 5.950307 4.890343 2.756748 2.177708 2.211852 37 H 9.280718 9.331926 7.031395 5.735402 5.865090 38 H 11.217488 10.981419 8.580630 7.388316 7.382917 39 H 13.427808 12.997898 10.609360 9.477102 9.302794 40 H 12.372924 11.386723 9.318743 8.419670 7.841500 41 H 9.908134 8.997596 6.901929 5.948634 5.402168 42 H 4.145739 2.666378 1.086333 2.176649 2.907515 43 H 3.904300 3.175107 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775085 2.382838 1.350888 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639516 3.734474 4.059044 3.642742 2.644891 22 C 3.100366 4.137607 4.645958 4.582734 3.860397 23 C 4.748867 5.594371 6.315843 6.620389 6.126068 24 C 4.818036 5.539001 5.952694 6.136295 5.728103 25 C 6.054270 6.589462 6.809257 7.017290 6.771105 26 C 7.169445 7.705093 8.034715 8.338891 8.098536 27 C 8.358061 8.781938 8.976276 9.282901 9.144496 28 C 8.590043 8.895847 8.862489 9.090421 9.059055 29 C 7.693825 7.958943 7.776755 7.902323 7.901643 30 C 6.385633 6.755680 6.674023 6.776175 6.670617 31 C 9.946630 10.176153 10.057226 10.289154 10.331901 32 H 5.571637 6.224324 6.926063 6.563646 5.725616 33 H 5.521580 6.133506 6.029440 4.941140 3.929319 34 H 1.082038 2.111833 3.397737 3.856980 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478726 4.387715 4.375354 3.699577 2.711159 37 H 5.577786 6.368258 7.177164 7.587430 7.136486 38 H 7.268690 7.894778 8.405333 8.762434 8.441848 39 H 9.242494 9.676322 9.941822 10.298897 10.152370 40 H 8.153980 8.315977 7.947150 7.997377 8.091920 41 H 5.794660 6.125519 5.889243 5.866546 5.780893 42 H 4.305709 5.247930 5.271400 4.269420 2.964862 43 H 4.680010 5.878808 6.294716 5.551955 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864041 3.588689 2.539835 1.475911 0.000000 26 C 6.093606 4.721435 3.029358 2.508522 1.400482 27 C 7.279004 5.973961 4.410655 3.779733 2.421918 28 C 7.450541 6.309413 5.210178 4.270646 2.794867 29 C 6.490759 5.521084 4.950599 3.765181 2.421881 30 C 5.131199 4.136218 3.768389 2.486044 1.399935 31 C 8.828706 7.727474 6.621496 5.706018 4.230253 32 H 6.302771 7.324385 9.050045 9.460064 10.887565 33 H 5.009492 6.461467 8.796822 8.608599 9.784779 34 H 2.960622 3.076399 4.312607 4.685102 6.013783 35 H 4.893722 5.287764 6.708848 6.258243 6.923964 36 H 1.085133 2.128778 4.479196 3.910627 4.947739 37 H 4.931998 3.482963 1.080081 2.211013 2.943515 38 H 6.288623 4.840910 2.738269 2.738072 2.162428 39 H 8.220252 6.865734 5.072242 4.653621 3.404636 40 H 6.951545 6.156805 5.889978 4.632703 3.404676 41 H 4.481574 3.742416 4.034327 2.678142 2.147181 42 H 2.758271 4.153796 6.487360 6.216877 7.367797 43 H 3.078042 4.113088 6.091152 6.147147 7.433764 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918116 13.235185 13.610268 12.727624 11.354124 33 H 11.055604 12.180035 12.174884 11.039781 9.791913 34 H 6.984640 8.246230 8.652022 7.899980 6.573122 35 H 8.102905 8.923346 8.717273 7.641329 6.671245 36 H 6.251247 7.320114 7.320573 6.249448 4.962142 37 H 2.923502 4.253715 5.283550 5.303803 4.304201 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145007 1.083332 42 H 8.610078 9.730561 9.775284 8.706457 7.439683 43 H 8.502344 9.727588 10.008359 9.124635 7.809181 31 32 33 34 35 31 C 0.000000 32 H 15.019082 0.000000 33 H 13.463593 4.165985 0.000000 34 H 10.040002 5.510453 6.080547 0.000000 35 H 9.822152 7.950826 7.025825 4.190723 0.000000 36 H 8.638326 6.873438 4.873716 3.970076 5.143670 37 H 6.623474 9.745321 9.774922 5.015289 7.510498 38 H 4.583317 11.782590 11.261565 6.924089 8.544036 39 H 2.675138 14.051048 13.152247 9.050238 9.876258 40 H 2.676101 13.192895 11.226413 8.483330 7.734723 41 H 4.596811 10.721467 8.920140 6.136560 5.917582 42 H 11.083064 5.194895 2.573190 4.782277 6.256882 43 H 11.371422 4.811160 3.529795 4.757747 7.318235 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589651 2.280485 0.000000 39 H 8.309990 4.707682 2.454499 0.000000 40 H 6.579969 6.321470 4.956013 4.302101 0.000000 41 H 4.182947 4.775441 4.295504 4.955130 2.476303 42 H 2.492784 7.493905 8.823847 10.686074 8.984426 43 H 3.219975 6.969490 8.507345 10.579516 9.580715 41 42 43 41 H 0.000000 42 H 6.645285 0.000000 43 H 7.209477 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251306 0.0642734 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1516218830 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1174960806 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1806 1313. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1995 751. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 2 cycles NFock= 2 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001695 -0.000000299 0.000000120 2 9 -0.000000216 -0.000002600 -0.000000193 3 9 -0.000001402 0.000001115 -0.000000053 4 8 0.000001535 0.000000564 0.000000175 5 1 0.000001747 0.000000635 0.000000202 6 7 0.000000373 0.000001866 0.000000179 7 7 0.000001328 0.000001322 0.000000199 8 7 0.000000626 0.000001799 0.000000214 9 7 -0.000000003 0.000000006 0.000000011 10 7 -0.000001788 -0.000001425 -0.000000365 11 6 0.000001207 0.000001423 0.000000188 12 6 0.000000052 0.000002097 0.000000124 13 6 0.000000435 0.000001882 0.000000197 14 6 0.000000598 0.000000956 0.000000113 15 6 -0.000000278 0.000000013 -0.000000072 16 6 0.000000194 -0.000000944 -0.000000057 17 6 -0.000000410 -0.000001662 -0.000000128 18 6 -0.000001582 -0.000001523 -0.000000216 19 6 -0.000001807 -0.000000402 -0.000000200 20 6 -0.000001179 0.000000108 -0.000000080 21 6 0.000000045 0.000000643 0.000000052 22 6 0.000000533 0.000000141 0.000000063 23 6 0.000001443 -0.000000694 0.000000085 24 6 0.000000511 -0.000000419 0.000000033 25 6 0.000000037 -0.000000663 -0.000000028 26 6 0.000000605 -0.000000984 -0.000000057 27 6 0.000000088 -0.000001333 -0.000000129 28 6 -0.000000885 -0.000001074 -0.000000272 29 6 -0.000001398 -0.000000631 -0.000000303 30 6 -0.000000981 -0.000000547 -0.000000147 31 6 -0.000001467 -0.000001111 0.000000134 32 1 0.000001736 0.000001075 0.000000239 33 1 -0.000000662 0.000002504 0.000000124 34 1 0.000000914 -0.000001079 0.000000002 35 1 -0.000002008 -0.000002069 -0.000000334 36 1 -0.000000536 0.000001142 0.000000031 37 1 0.000001992 -0.000001069 0.000000103 38 1 0.000001362 -0.000001061 0.000000052 39 1 0.000000509 -0.000001432 -0.000000029 40 1 -0.000002251 -0.000000584 -0.000000229 41 1 -0.000001405 -0.000000265 -0.000000130 42 1 -0.000000294 0.000002188 0.000000125 43 1 0.000000988 0.000002393 0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002600 RMS 0.000001008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000053 Search for a local minimum. Step number 45 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 45 DE= -5.59D-11 DEPred=-1.43D-11 R= 3.90D+00 Trust test= 3.90D+00 RLast= 1.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00188 0.00255 0.00309 0.00954 0.01114 Eigenvalues --- 0.01216 0.01489 0.01570 0.01593 0.01801 Eigenvalues --- 0.01870 0.01918 0.01929 0.02048 0.02098 Eigenvalues --- 0.02103 0.02134 0.02153 0.02160 0.02191 Eigenvalues --- 0.02201 0.02213 0.02225 0.02238 0.02350 Eigenvalues --- 0.02454 0.02503 0.02546 0.02554 0.02614 Eigenvalues --- 0.02804 0.03350 0.04723 0.05061 0.05191 Eigenvalues --- 0.05479 0.05839 0.06514 0.06653 0.06885 Eigenvalues --- 0.07736 0.08200 0.09182 0.09968 0.12085 Eigenvalues --- 0.13060 0.15057 0.15845 0.15921 0.15960 Eigenvalues --- 0.15981 0.16001 0.16006 0.16010 0.16108 Eigenvalues --- 0.16670 0.17646 0.19013 0.20329 0.20720 Eigenvalues --- 0.22016 0.22390 0.22823 0.22926 0.23803 Eigenvalues --- 0.23960 0.24326 0.24548 0.24549 0.24921 Eigenvalues --- 0.25008 0.25151 0.25484 0.25972 0.27670 Eigenvalues --- 0.28913 0.29973 0.30411 0.30896 0.32319 Eigenvalues --- 0.33189 0.33407 0.34364 0.34732 0.34990 Eigenvalues --- 0.35091 0.35135 0.35247 0.35357 0.35411 Eigenvalues --- 0.35439 0.35446 0.35623 0.35683 0.35765 Eigenvalues --- 0.35982 0.36050 0.36580 0.40294 0.40609 Eigenvalues --- 0.42070 0.42545 0.44154 0.45823 0.46568 Eigenvalues --- 0.46652 0.47832 0.48272 0.48943 0.50176 Eigenvalues --- 0.50724 0.51219 0.51538 0.52440 0.53333 Eigenvalues --- 0.54911 0.56495 0.56851 0.58101 0.60471 Eigenvalues --- 0.64390 0.68058 1.28399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-6.08317061D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80582 0.19418 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 -0.00000 0.00000 0.00000 2.60039 R7 2.56014 -0.00000 -0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 0.00000 -0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 -0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 -0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 -0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 -0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 -0.00000 -0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 0.00000 -0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 -0.00000 -0.00000 -0.00000 2.79507 R24 2.77683 -0.00000 -0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 -0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54456 -0.00000 -0.00000 0.00000 0.00000 2.54456 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 -0.00000 -0.00000 -0.00000 2.73732 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 -0.00000 0.00000 0.00000 2.05702 R31 2.52553 0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 -0.00000 -0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 -0.00000 -0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 -0.00000 -0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 -0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 -0.00000 -0.00000 0.00000 0.00000 1.55395 A2 1.86583 -0.00000 -0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 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0.00000 2.11860 A59 2.08773 -0.00000 -0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 0.00000 0.00000 0.00000 0.00000 2.07686 A61 2.10765 0.00000 -0.00000 0.00000 0.00000 2.10765 A62 2.10217 0.00000 0.00000 0.00000 0.00000 2.10217 A63 2.07330 -0.00000 0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 -0.00000 -0.00000 -0.00000 -0.00000 2.08883 A65 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A66 2.09491 -0.00000 -0.00000 -0.00000 -0.00000 2.09491 A67 2.09649 -0.00000 0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 0.00000 -0.00000 0.00000 0.00000 2.09259 A69 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A70 2.08892 -0.00000 -0.00000 0.00000 -0.00000 2.08892 A71 2.09471 -0.00000 -0.00000 -0.00000 -0.00000 2.09471 A72 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A73 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A74 2.07937 -0.00000 0.00000 0.00000 0.00000 2.07937 A75 2.09622 -0.00000 -0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A77 3.14159 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0.00000 0.00882 D92 -3.12035 -0.00000 -0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 -0.00000 -0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 -0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 -0.00000 -0.00000 -0.00000 -0.00685 D96 3.13578 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 0.00000 0.00000 0.00000 0.00000 3.12459 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 -0.00000 -0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 -0.00000 -0.00000 -0.00000 0.00155 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 0.000015 0.000004 NO Predicted change in Energy=-8.108747D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702925 5.253405 7.300001 2 9 0 -1.095076 8.018785 3.886717 3 9 0 3.921159 9.708272 4.018120 4 8 0 3.114598 5.637892 4.848972 5 1 0 3.291222 5.419320 3.912277 6 7 0 5.238984 7.464284 0.932054 7 7 0 4.373431 6.037493 2.444545 8 7 0 4.968072 7.082785 3.068129 9 7 0 2.058814 7.509265 8.470585 10 7 0 -0.511790 9.399529 15.388643 11 6 0 4.559832 6.315758 1.166668 12 6 0 5.473104 7.920332 2.151326 13 6 0 4.956322 7.167493 4.518539 14 6 0 3.554958 6.926136 5.049147 15 6 0 2.442653 8.032165 4.944399 16 6 0 1.083264 7.559962 4.602671 17 6 0 0.139099 8.436389 4.210804 18 6 0 0.379461 9.855989 4.369509 19 6 0 1.668223 10.259571 4.336143 20 6 0 2.682318 9.397529 4.456980 21 6 0 3.103906 7.548820 6.300885 22 6 0 2.323049 6.880669 7.361975 23 6 0 1.047614 5.474320 8.868875 24 6 0 1.335582 6.724865 9.341063 25 6 0 0.939878 7.282832 10.648887 26 6 0 0.403893 6.470876 11.656258 27 6 0 0.026671 7.010272 12.875420 28 6 0 0.187843 8.381337 13.106327 29 6 0 0.728822 9.202122 12.110833 30 6 0 1.100468 8.651709 10.894255 31 6 0 -0.199072 8.944612 14.368608 32 1 0 4.192995 5.666466 0.385187 33 1 0 5.989633 8.831702 2.412205 34 1 0 0.852070 6.506210 4.686114 35 1 0 -0.453300 10.488416 4.671901 36 1 0 3.744913 8.323828 6.708298 37 1 0 0.485902 4.683636 9.344137 38 1 0 0.287541 5.404397 11.498611 39 1 0 -0.386098 6.374520 13.650270 40 1 0 0.854248 10.263562 12.291975 41 1 0 1.519904 9.281017 10.118594 42 1 0 5.344827 8.140550 4.805495 43 1 0 5.602135 6.386905 4.928599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208325 0.000000 3 F 5.961305 5.294738 0.000000 4 O 2.854505 4.931120 4.231885 0.000000 5 H 3.745249 5.098772 4.336258 0.977940 0.000000 6 N 7.611995 7.011264 4.036824 4.815700 4.105775 7 N 5.596594 5.992491 4.019367 2.743285 1.925501 8 N 5.649474 6.189342 2.981895 2.948641 2.508292 9 N 2.566286 5.587350 5.303622 4.211033 5.163803 10 N 9.355289 11.599180 12.207996 11.763727 12.728391 11 C 6.848963 6.502073 4.477481 4.013423 3.154575 12 C 6.916329 6.794281 3.014993 4.248456 3.757209 13 C 4.688801 6.143559 2.788824 2.416777 2.489221 14 C 3.360714 4.916090 2.989549 1.376067 1.905918 15 C 3.717199 3.692479 2.419361 2.488607 2.934673 16 C 3.602746 2.338435 3.607019 2.807372 3.151835 17 C 4.703199 1.342615 3.994846 4.134300 4.373522 18 C 5.614545 2.404717 3.562151 5.050070 5.326485 19 C 5.817849 3.585934 2.341109 4.869797 5.122677 20 C 5.120131 4.061384 1.350514 3.804655 4.061232 21 C 2.868782 4.866264 3.246868 2.399961 3.205511 22 C 1.742523 5.005628 4.661616 2.913114 3.869537 23 C 1.714526 5.990603 7.050776 4.523141 5.441017 24 C 2.542846 6.110010 6.627191 4.952302 5.916138 25 C 3.989467 7.099972 7.664063 6.408920 7.374510 26 C 4.706027 8.062798 9.010719 7.374343 8.331367 27 C 6.081258 9.114395 10.044800 8.708765 9.670902 28 C 6.767042 9.315500 9.914329 9.180213 10.145692 29 C 6.299631 8.506643 8.714311 8.433878 9.385723 30 C 4.982979 7.370658 7.506921 7.048778 7.999735 31 C 8.198037 10.560778 11.166561 10.608407 11.573448 32 H 7.361095 6.764452 5.441350 4.592290 3.648923 33 H 7.420959 7.282041 2.761507 4.940049 4.601738 34 H 3.020907 2.591968 4.485390 2.428895 2.780218 35 H 6.241919 2.669731 4.491319 6.024022 6.347771 36 H 3.734612 5.610692 3.030645 3.326958 4.057060 37 H 2.446277 6.588334 8.087918 5.294068 6.157609 38 H 4.433332 8.166247 9.363988 7.229418 8.159337 39 H 6.778409 9.926391 11.065473 9.500545 10.452923 40 H 7.123322 8.915562 8.841434 9.050100 9.981225 41 H 4.919311 6.875147 6.569958 6.601843 7.521212 42 H 5.274620 6.506254 2.259324 3.352478 3.524234 43 H 4.702363 6.971455 3.832249 2.599077 2.703600 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181990 6.620931 6.150788 0.000000 10 N 15.678315 14.237920 13.681786 7.618441 0.000000 11 C 1.354770 1.321040 2.090585 7.811962 15.410892 12 C 1.322655 2.200077 1.340549 7.194399 14.602518 13 C 3.609829 2.432718 1.452929 4.912334 12.370990 14 C 4.480625 2.871156 2.438414 3.779514 11.382500 15 C 4.923502 3.735758 3.286252 3.585351 10.939865 16 C 5.545502 4.219078 4.204075 3.989364 11.057369 17 C 6.140360 5.177252 5.143630 4.763465 11.238122 18 C 6.414929 5.851341 5.517210 5.014595 11.064538 19 C 5.670255 5.359313 4.752772 4.981000 11.298225 20 C 4.764356 4.266099 3.537177 4.479210 11.388748 21 C 5.778413 4.332108 3.760720 2.408605 9.954182 22 C 7.084290 5.394083 5.047188 1.301525 8.877408 23 C 9.193512 7.256049 7.183718 2.306981 7.768293 24 C 9.300254 7.567230 7.257602 1.376982 6.865846 25 C 10.626951 8.980612 8.586865 2.459327 5.390087 26 C 11.805657 10.039956 9.744851 3.737048 4.831788 27 C 13.039108 11.342124 10.982060 4.876594 3.509242 28 C 13.212417 11.691294 11.193849 5.074559 2.595220 29 C 12.178947 10.804406 10.209472 4.229191 3.510289 30 C 10.852776 9.431014 8.869506 2.845661 4.833025 31 C 14.570684 13.097420 12.564498 6.476492 1.159833 32 H 2.150652 2.100279 3.131275 8.562960 16.160892 33 H 2.150385 3.228120 2.128975 7.341944 14.525112 34 H 5.852853 4.200513 4.460021 4.096897 11.170297 35 H 7.452109 6.933193 6.600128 5.442064 10.772078 36 H 6.027941 4.878725 4.035733 2.571400 9.727540 37 H 10.054200 8.034313 8.076759 3.349824 7.731176 38 H 11.849560 9.953463 9.787614 4.091066 5.633148 39 H 13.949272 12.179286 11.880677 5.839040 3.491192 40 H 12.494386 11.279015 10.588683 4.862114 3.493132 41 H 10.075941 8.806480 8.150530 2.479005 5.649358 42 H 3.933458 3.307650 2.068635 4.962790 12.160922 43 H 4.155117 2.793265 2.085097 5.134246 12.484731 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537229 0.000000 14 C 4.056597 3.614565 1.517768 0.000000 15 C 4.658299 4.122789 2.692127 1.572099 0.000000 16 C 5.043876 5.040798 3.893801 2.590433 1.479085 17 C 5.771198 5.741025 4.991035 3.827763 2.451106 18 C 6.345623 5.883222 5.310167 4.373754 2.813111 19 C 5.827576 4.972181 4.517280 3.896144 2.435376 20 C 4.883496 3.909813 3.185584 2.686996 1.469433 21 C 5.477257 4.792699 2.598771 1.469024 1.584592 22 C 6.610912 6.176942 3.886067 2.620847 2.680471 23 C 8.506920 8.407937 6.088534 4.794253 4.887762 24 C 8.796812 8.380964 6.046686 4.835978 4.718612 25 C 10.195675 9.652206 7.329822 6.190554 5.946513 26 C 11.283944 10.869294 8.494523 7.334193 7.186322 27 C 12.574847 12.062256 9.703795 8.585245 8.353582 28 C 12.881630 12.172040 9.897571 8.852866 8.474855 29 C 11.949163 11.105988 8.924931 7.939431 7.460817 30 C 10.585359 9.802738 7.597385 6.570192 6.130749 31 C 14.277579 13.508690 11.258779 10.247895 9.829903 32 H 1.080213 3.136532 4.463222 4.873025 5.426476 33 H 3.150503 1.079563 2.876451 4.063532 4.430839 34 H 5.115689 5.456999 4.160560 2.759299 2.219280 35 H 7.404676 6.933297 6.349493 5.375713 3.807095 36 H 5.950303 4.890343 2.756749 2.177708 2.211852 37 H 9.280718 9.331930 7.031400 5.735403 5.865085 38 H 11.217491 10.981427 8.580643 7.388321 7.382911 39 H 13.427808 12.997904 10.609372 9.477106 9.302786 40 H 12.372913 11.386716 9.318742 8.419668 7.841494 41 H 9.908123 8.997589 6.901924 5.948630 5.402165 42 H 4.145739 2.666377 1.086333 2.176649 2.907517 43 H 3.904303 3.175105 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639516 3.734474 4.059044 3.642742 2.644890 22 C 3.100365 4.137606 4.645957 4.582733 3.860395 23 C 4.748860 5.594361 6.315833 6.620381 6.126062 24 C 4.818030 5.538993 5.952685 6.136288 5.728097 25 C 6.054262 6.589450 6.809243 7.017279 6.771097 26 C 7.169432 7.705073 8.034694 8.338875 8.098526 27 C 8.358045 8.781914 8.976251 9.282881 9.144484 28 C 8.590030 8.895827 8.862466 9.090403 9.059043 29 C 7.693817 7.958931 7.776740 7.902308 7.901632 30 C 6.385628 6.755673 6.674014 6.776165 6.670608 31 C 9.946616 10.176131 10.057201 10.289133 10.331888 32 H 5.571617 6.224298 6.926035 6.563623 5.725598 33 H 5.521587 6.133513 6.029447 4.941148 3.929326 34 H 1.082038 2.111833 3.397737 3.856981 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478725 4.387714 4.375353 3.699576 2.711158 37 H 5.577777 6.368244 7.177150 7.587420 7.136479 38 H 7.268675 7.894754 8.405309 8.762417 8.441838 39 H 9.242476 9.676294 9.941793 10.298875 10.152357 40 H 8.153974 8.315968 7.947138 7.997364 8.091909 41 H 5.794660 6.125520 5.889243 5.866541 5.780887 42 H 4.305710 5.247931 5.271402 4.269422 2.964864 43 H 4.680009 5.878807 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093608 4.721436 3.029358 2.508522 1.400482 27 C 7.279005 5.973962 4.410655 3.779733 2.421918 28 C 7.450541 6.309413 5.210178 4.270647 2.794868 29 C 6.490757 5.521083 4.950599 3.765181 2.421881 30 C 5.131197 4.136217 3.768389 2.486044 1.399935 31 C 8.828706 7.727474 6.621497 5.706019 4.230254 32 H 6.302765 7.324381 9.050044 9.460060 10.887559 33 H 5.009495 6.461470 8.796826 8.608602 9.784782 34 H 2.960622 3.076399 4.312600 4.685098 6.013776 35 H 4.893723 5.287764 6.708837 6.258234 6.923949 36 H 1.085133 2.128778 4.479197 3.910628 4.947740 37 H 4.931998 3.482963 1.080081 2.211013 2.943515 38 H 6.288626 4.840912 2.738268 2.738072 2.162428 39 H 8.220254 6.865736 5.072242 4.653622 3.404636 40 H 6.951542 6.156804 5.889978 4.632703 3.404676 41 H 4.481570 3.742413 4.034328 2.678142 2.147181 42 H 2.758272 4.153797 6.487363 6.216879 7.367800 43 H 3.078046 4.113092 6.091161 6.147156 7.433776 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399684 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435387 2.454556 3.720984 32 H 11.918113 13.235180 13.610260 12.727613 11.354114 33 H 11.055610 12.180041 12.174886 11.039780 9.791911 34 H 6.984627 8.246216 8.652011 7.899973 6.573118 35 H 8.102880 8.923317 8.717247 7.641314 6.671236 36 H 6.251252 7.320119 7.320576 6.249447 4.962140 37 H 2.923501 4.253714 5.283551 5.303803 4.304202 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407089 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145006 1.083332 42 H 8.610087 9.730570 9.775289 8.706457 7.439682 43 H 8.502363 9.727608 10.008374 9.124643 7.809187 31 32 33 34 35 31 C 0.000000 32 H 15.019073 0.000000 33 H 13.463595 4.165985 0.000000 34 H 10.039989 5.510437 6.080553 0.000000 35 H 9.822123 7.950797 7.025832 4.190722 0.000000 36 H 8.638329 6.873433 4.873718 3.970076 5.143671 37 H 6.623474 9.745321 9.774927 5.015280 7.510483 38 H 4.583318 11.782591 11.261574 6.924074 8.544008 39 H 2.675138 14.051045 13.152255 9.050221 9.876223 40 H 2.676101 13.192881 11.226409 8.483325 7.734712 41 H 4.596811 10.721455 8.920134 6.136562 5.917585 42 H 11.083071 5.194895 2.573190 4.782278 6.256885 43 H 11.371440 4.811164 3.529791 4.757746 7.318236 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589658 2.280483 0.000000 39 H 8.309996 4.707680 2.454499 0.000000 40 H 6.579966 6.321471 4.956013 4.302101 0.000000 41 H 4.182940 4.775443 4.295504 4.955130 2.476303 42 H 2.492785 7.493909 8.823858 10.686085 8.984423 43 H 3.219981 6.969501 8.507367 10.579539 9.580720 41 42 43 41 H 0.000000 42 H 6.645278 0.000000 43 H 7.209476 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251315 0.0642734 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1524550165 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1183291907 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000027 -0.000017 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2022 1937. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1955 1832. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001740 -0.000000339 0.000000150 2 9 -0.000000115 -0.000002569 -0.000000232 3 9 -0.000001321 0.000001116 -0.000000098 4 8 0.000001579 0.000000572 0.000000171 5 1 0.000001741 0.000000619 0.000000208 6 7 0.000000467 0.000001880 0.000000245 7 7 0.000001457 0.000001239 0.000000166 8 7 0.000000582 0.000001873 0.000000216 9 7 -0.000000070 0.000000066 -0.000000104 10 7 -0.000001716 -0.000001403 -0.000000107 11 6 0.000001276 0.000001276 0.000000241 12 6 -0.000000146 0.000002236 0.000000060 13 6 0.000000409 0.000001929 0.000000152 14 6 0.000000487 0.000000820 0.000000177 15 6 -0.000000252 0.000000099 0.000000081 16 6 0.000000079 -0.000000881 -0.000000048 17 6 -0.000000475 -0.000001783 -0.000000180 18 6 -0.000001504 -0.000001340 -0.000000256 19 6 -0.000001927 -0.000000618 -0.000000260 20 6 -0.000001228 0.000000225 0.000000017 21 6 0.000000239 0.000000681 -0.000000031 22 6 0.000000326 0.000000207 0.000000040 23 6 0.000001408 -0.000000712 0.000000048 24 6 0.000000518 -0.000000465 0.000000004 25 6 -0.000000019 -0.000000676 -0.000000057 26 6 0.000000525 -0.000000986 0.000000026 27 6 0.000000173 -0.000001029 0.000000013 28 6 -0.000000905 -0.000001005 -0.000000020 29 6 -0.000001557 -0.000000775 -0.000000083 30 6 -0.000001024 -0.000000443 -0.000000092 31 6 -0.000001335 -0.000001387 -0.000000638 32 1 0.000001813 0.000001017 0.000000245 33 1 -0.000000701 0.000002517 0.000000140 34 1 0.000000918 -0.000001094 -0.000000005 35 1 -0.000001996 -0.000002088 -0.000000333 36 1 -0.000000510 0.000001128 0.000000053 37 1 0.000002051 -0.000001080 0.000000131 38 1 0.000001404 -0.000001086 0.000000060 39 1 0.000000618 -0.000001432 -0.000000065 40 1 -0.000002249 -0.000000640 -0.000000267 41 1 -0.000001447 -0.000000259 -0.000000172 42 1 -0.000000294 0.000002194 0.000000148 43 1 0.000000977 0.000002396 0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002569 RMS 0.000001016 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 0.000000120 Search for a local minimum. Step number 46 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 46 DE= 2.82D-11 DEPred=-8.11D-12 R=-3.48D+00 Trust test=-3.48D+00 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00178 0.00246 0.00363 0.00936 0.01119 Eigenvalues --- 0.01244 0.01533 0.01563 0.01596 0.01805 Eigenvalues --- 0.01872 0.01899 0.01960 0.02029 0.02088 Eigenvalues --- 0.02100 0.02144 0.02155 0.02163 0.02195 Eigenvalues --- 0.02212 0.02215 0.02224 0.02241 0.02381 Eigenvalues --- 0.02461 0.02504 0.02535 0.02594 0.02657 Eigenvalues --- 0.02984 0.03338 0.04670 0.05096 0.05205 Eigenvalues --- 0.05509 0.05844 0.06535 0.06710 0.06903 Eigenvalues --- 0.07755 0.08206 0.09156 0.10031 0.12155 Eigenvalues --- 0.12908 0.14937 0.15793 0.15870 0.15953 Eigenvalues --- 0.15982 0.16000 0.16007 0.16010 0.16106 Eigenvalues --- 0.16662 0.17716 0.19030 0.20471 0.20726 Eigenvalues --- 0.21994 0.22394 0.22766 0.22933 0.23765 Eigenvalues --- 0.23960 0.24288 0.24430 0.24560 0.24920 Eigenvalues --- 0.25003 0.25145 0.25424 0.25975 0.27753 Eigenvalues --- 0.29018 0.29747 0.30448 0.30771 0.32327 Eigenvalues --- 0.33085 0.33386 0.34329 0.34757 0.34982 Eigenvalues --- 0.35078 0.35143 0.35258 0.35358 0.35396 Eigenvalues --- 0.35430 0.35450 0.35600 0.35673 0.35767 Eigenvalues --- 0.35980 0.36050 0.36420 0.40379 0.40620 Eigenvalues --- 0.42100 0.42540 0.43735 0.45806 0.46394 Eigenvalues --- 0.46627 0.47853 0.48315 0.48946 0.50233 Eigenvalues --- 0.50280 0.51233 0.51521 0.52444 0.53288 Eigenvalues --- 0.54971 0.56441 0.56831 0.58104 0.60530 Eigenvalues --- 0.64395 0.67964 1.28296 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-3.29643547D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78095902D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56015 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 -0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 -0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 0.00000 0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99445 R26 2.54456 0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 0.00000 0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 -0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 -0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 0.00000 0.00000 -0.00000 -0.00000 1.55394 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86584 A3 1.79405 0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94977 -0.00000 0.00000 0.00000 0.00000 1.94977 A9 2.00075 -0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 -0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 -0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 -0.00000 0.00000 -0.00000 -0.00000 1.90510 A18 1.96091 -0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 0.00000 0.00000 -0.00000 -0.00000 2.00703 A23 2.00702 0.00000 0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 -0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 -0.00000 0.00000 0.00000 0.00000 2.11061 A26 2.02757 0.00000 0.00000 -0.00000 -0.00000 2.02757 A27 2.16568 -0.00000 0.00000 -0.00000 -0.00000 2.16568 A28 1.94970 -0.00000 0.00000 0.00000 0.00000 1.94971 A29 2.07594 0.00000 0.00000 0.00000 0.00000 2.07594 A30 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A31 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A32 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A33 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A34 2.10872 0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07580 A36 2.08248 0.00000 0.00000 -0.00000 -0.00000 2.08248 A37 2.03575 -0.00000 0.00000 0.00000 0.00000 2.03576 A38 2.06335 0.00000 0.00000 -0.00000 -0.00000 2.06335 A39 2.16898 0.00000 0.00000 -0.00000 -0.00000 2.16897 A40 2.12817 0.00000 0.00000 -0.00000 -0.00000 2.12817 A41 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 A42 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A43 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A44 2.19278 -0.00000 0.00000 -0.00000 -0.00000 2.19278 A45 2.02782 -0.00000 0.00000 -0.00000 -0.00000 2.02782 A46 2.13210 0.00000 0.00000 0.00001 0.00001 2.13211 A47 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A48 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94508 A49 1.99223 0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19564 -0.00000 0.00000 0.00000 0.00000 2.19564 A51 2.09522 0.00000 0.00000 -0.00000 -0.00000 2.09522 A52 1.93193 -0.00000 0.00000 0.00000 0.00000 1.93193 A53 2.10260 0.00000 0.00000 -0.00000 -0.00000 2.10260 A54 2.24859 -0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99686 0.00000 0.00000 -0.00000 -0.00000 1.99686 A56 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A57 2.20841 0.00000 0.00000 0.00000 0.00000 2.20841 A58 2.11860 -0.00000 0.00000 0.00000 0.00000 2.11860 A59 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A60 2.07686 -0.00000 0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A62 2.10217 0.00000 0.00000 -0.00000 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0.00000 0.00001 0.00001 3.12251 D5 -0.85006 -0.00000 0.00000 0.00002 0.00002 -0.85005 D6 1.68445 -0.00000 0.00000 0.00002 0.00002 1.68447 D7 2.90723 0.00000 0.00000 0.00002 0.00002 2.90725 D8 -0.00806 0.00000 0.00000 -0.00000 -0.00000 -0.00806 D9 3.13424 0.00000 0.00000 0.00000 0.00000 3.13425 D10 0.00716 0.00000 0.00000 0.00000 0.00000 0.00716 D11 -3.13134 -0.00000 0.00000 -0.00000 -0.00000 -3.13135 D12 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D13 3.11911 0.00000 0.00000 -0.00000 -0.00000 3.11911 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13676 -0.00000 0.00000 -0.00000 -0.00000 -3.13676 D16 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D17 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D18 -3.12112 -0.00000 0.00000 0.00000 0.00000 -3.12111 D19 0.01753 -0.00000 0.00000 0.00001 0.00001 0.01754 D20 -0.84121 -0.00000 0.00000 -0.00004 -0.00004 -0.84125 D21 -2.99317 -0.00000 0.00000 -0.00004 -0.00004 -2.99321 D22 1.21682 -0.00000 0.00000 -0.00004 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-0.00001 -0.00001 -2.58420 D41 2.44759 0.00000 0.00000 -0.00001 -0.00001 2.44758 D42 -0.10265 0.00000 0.00000 -0.00000 -0.00000 -0.10266 D43 0.07933 0.00000 0.00000 0.00001 0.00001 0.07934 D44 2.67346 -0.00000 0.00000 0.00000 0.00000 2.67346 D45 -2.39486 0.00000 0.00000 0.00001 0.00001 -2.39485 D46 0.19927 -0.00000 0.00000 0.00000 0.00000 0.19927 D47 -2.89190 0.00000 0.00000 0.00001 0.00001 -2.89189 D48 0.26651 0.00000 0.00000 0.00000 0.00000 0.26651 D49 -0.27040 0.00000 0.00000 0.00001 0.00001 -0.27040 D50 2.88801 -0.00000 0.00000 0.00000 0.00000 2.88801 D51 2.28729 0.00000 0.00000 0.00001 0.00001 2.28730 D52 -0.83749 0.00000 0.00000 0.00000 0.00000 -0.83749 D53 0.05086 0.00000 0.00000 -0.00001 -0.00001 0.05085 D54 3.08345 0.00000 0.00000 -0.00001 -0.00001 3.08344 D55 -2.52204 0.00000 0.00000 -0.00001 -0.00001 -2.52205 D56 0.51054 -0.00000 0.00000 -0.00001 -0.00001 0.51053 D57 1.21010 -0.00000 0.00000 -0.00001 -0.00001 1.21008 D58 -2.04051 -0.00000 0.00000 -0.00001 -0.00001 -2.04052 D59 -0.22674 0.00000 0.00000 -0.00000 -0.00000 -0.22674 D60 -2.56738 0.00000 0.00000 -0.00000 -0.00000 -2.56738 D61 2.28238 0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 0.00000 0.00000 0.00000 0.00000 -0.05827 D63 3.13135 -0.00000 0.00000 -0.00000 -0.00000 3.13134 D64 -0.20465 -0.00000 0.00000 -0.00000 -0.00000 -0.20466 D65 -0.02725 0.00000 0.00000 0.00000 0.00000 -0.02725 D66 2.91993 0.00000 0.00000 0.00000 0.00000 2.91993 D67 -2.84012 0.00000 0.00000 0.00000 0.00000 -2.84012 D68 0.47926 0.00000 0.00000 -0.00000 -0.00000 0.47926 D69 0.49219 0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47161 -0.00000 0.00000 -0.00000 -0.00000 -2.47161 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 0.00000 0.00000 -0.00000 -0.00000 2.69418 D73 2.77575 -0.00000 0.00000 0.00001 0.00001 2.77576 D74 -0.25340 -0.00000 0.00000 0.00001 0.00001 -0.25339 D75 -0.06644 -0.00000 0.00000 -0.00003 -0.00003 -0.06646 D76 3.05896 -0.00000 0.00000 -0.00004 -0.00004 3.05892 D77 1.26687 0.00000 0.00000 -0.00002 -0.00002 1.26685 D78 -1.89092 -0.00000 0.00000 -0.00003 -0.00003 -1.89095 D79 -2.68230 0.00000 0.00000 -0.00002 -0.00002 -2.68232 D80 0.44310 -0.00000 0.00000 -0.00003 -0.00003 0.44306 D81 0.00812 0.00000 0.00000 0.00000 0.00000 0.00812 D82 3.13973 0.00000 0.00000 0.00001 0.00001 3.13974 D83 -3.12162 -0.00000 0.00000 -0.00001 -0.00001 -3.12163 D84 0.00998 0.00000 0.00000 0.00001 0.00001 0.00999 D85 -2.95341 0.00000 0.00000 0.00002 0.00002 -2.95339 D86 0.18859 0.00000 0.00000 0.00001 0.00001 0.18860 D87 0.19858 0.00000 0.00000 0.00001 0.00001 0.19859 D88 -2.94260 -0.00000 0.00000 -0.00000 -0.00000 -2.94260 D89 -3.13237 -0.00000 0.00000 -0.00001 -0.00001 -3.13238 D90 0.02165 -0.00000 0.00000 -0.00001 -0.00001 0.02164 D91 0.00882 -0.00000 0.00000 -0.00000 -0.00000 0.00882 D92 -3.12035 0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 0.00000 0.00000 0.00001 0.00001 3.13435 D94 -0.00620 0.00000 0.00000 0.00001 0.00001 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00001 -0.00001 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14143 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000276 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-6.398942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702845 5.253438 7.299975 2 9 0 -1.095073 8.018781 3.886591 3 9 0 3.921154 9.708291 4.018136 4 8 0 3.114580 5.637908 4.848978 5 1 0 3.291238 5.419320 3.912294 6 7 0 5.239020 7.464255 0.932086 7 7 0 4.373509 6.037449 2.444587 8 7 0 4.968091 7.082779 3.068164 9 7 0 2.058763 7.509285 8.470576 10 7 0 -0.511644 9.399472 15.388726 11 6 0 4.559919 6.315701 1.166709 12 6 0 5.473097 7.920335 2.151354 13 6 0 4.956307 7.167510 4.518572 14 6 0 3.554932 6.926155 5.049152 15 6 0 2.442625 8.032181 4.944373 16 6 0 1.083247 7.559972 4.602613 17 6 0 0.139091 8.436392 4.210711 18 6 0 0.379443 9.855994 4.369410 19 6 0 1.668204 10.259582 4.336079 20 6 0 2.682298 9.397543 4.456955 21 6 0 3.103853 7.548846 6.300876 22 6 0 2.322985 6.880697 7.361959 23 6 0 1.047548 5.474346 8.868855 24 6 0 1.335533 6.724883 9.341053 25 6 0 0.939858 7.282836 10.648892 26 6 0 0.403897 6.470870 11.656267 27 6 0 0.026714 7.010252 12.875448 28 6 0 0.187902 8.381312 13.106370 29 6 0 0.728855 9.202108 12.110871 30 6 0 1.100463 8.651709 10.894275 31 6 0 -0.198967 8.944570 14.368672 32 1 0 4.193127 5.666377 0.385233 33 1 0 5.989581 8.831733 2.412227 34 1 0 0.852054 6.506220 4.686057 35 1 0 -0.453330 10.488420 4.671772 36 1 0 3.744849 8.323859 6.708295 37 1 0 0.485837 4.683661 9.344116 38 1 0 0.287535 5.404393 11.498609 39 1 0 -0.386034 6.374490 13.650302 40 1 0 0.854295 10.263544 12.292024 41 1 0 1.519883 9.281025 10.118610 42 1 0 5.344801 8.140573 4.805523 43 1 0 5.602115 6.386931 4.928656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208326 0.000000 3 F 5.961297 5.294741 0.000000 4 O 2.854505 4.931118 4.231888 0.000000 5 H 3.745249 5.098783 4.336273 0.977940 0.000000 6 N 7.611981 7.011229 4.036852 4.815686 4.105758 7 N 5.596598 5.992532 4.019423 2.743288 1.925501 8 N 5.649472 6.189336 2.981918 2.948636 2.508283 9 N 2.566286 5.587413 5.303616 4.211030 5.163805 10 N 9.355290 11.599389 12.208005 11.763722 12.728395 11 C 6.848958 6.502090 4.477536 4.013417 3.154566 12 C 6.916316 6.794233 3.014994 4.248441 3.757192 13 C 4.688805 6.143555 2.788825 2.416777 2.489216 14 C 3.360716 4.916089 2.989547 1.376067 1.905920 15 C 3.717196 3.692478 2.419361 2.488607 2.934685 16 C 3.602743 2.338434 3.607021 2.807372 3.151849 17 C 4.703198 1.342615 3.994848 4.134299 4.373535 18 C 5.614545 2.404717 3.562152 5.050070 5.326498 19 C 5.817848 3.585935 2.341109 4.869799 5.122692 20 C 5.120126 4.061384 1.350515 3.804656 4.061247 21 C 2.868783 4.866271 3.246857 2.399960 3.205514 22 C 1.742523 5.005651 4.661607 2.913112 3.869538 23 C 1.714526 5.990653 7.050771 4.523139 5.441017 24 C 2.542846 6.110089 6.627187 4.952299 5.916140 25 C 3.989467 7.100090 7.664064 6.408916 7.374513 26 C 4.706027 8.062928 9.010718 7.374335 8.331364 27 C 6.081259 9.114554 10.044802 8.708758 9.670900 28 C 6.767043 9.315674 9.914335 9.180209 10.145695 29 C 6.299632 8.506807 8.714318 8.433878 9.385732 30 C 4.982981 7.370795 7.506926 7.048778 7.999743 31 C 8.198038 10.560972 11.166569 10.608402 11.573451 32 H 7.361092 6.764494 5.441417 4.592286 3.648918 33 H 7.420942 7.281962 2.761465 4.940031 4.601719 34 H 3.020906 2.591967 4.485393 2.428895 2.780230 35 H 6.241921 2.669731 4.491319 6.024022 6.347785 36 H 3.734615 5.610699 3.030625 3.326956 4.057060 37 H 2.446277 6.588390 8.087915 5.294067 6.157610 38 H 4.433331 8.166361 9.363984 7.229406 8.159329 39 H 6.778409 9.926555 11.065474 9.500535 10.452918 40 H 7.123324 8.915734 8.841445 9.050101 9.981236 41 H 4.919313 6.875269 6.569965 6.601847 7.521226 42 H 5.274626 6.506247 2.259312 3.352478 3.524230 43 H 4.702368 6.971453 3.832245 2.599080 2.703593 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181985 6.620943 6.150784 0.000000 10 N 15.678318 14.237930 13.681770 7.618439 0.000000 11 C 1.354771 1.321040 2.090585 7.811971 15.410911 12 C 1.322655 2.200078 1.340549 7.194386 14.602499 13 C 3.609829 2.432716 1.452929 4.912322 12.370950 14 C 4.480617 2.871171 2.438414 3.779511 11.382493 15 C 4.923496 3.735800 3.286260 3.585369 10.939913 16 C 5.545483 4.219120 4.204076 3.989403 11.057471 17 C 6.140335 5.177298 5.143629 4.763520 11.238283 18 C 6.414913 5.851392 5.517214 5.014650 11.064708 19 C 5.670251 5.359368 4.752782 4.981038 11.298342 20 C 4.764361 4.266153 3.537192 4.479226 11.388805 21 C 5.778408 4.332126 3.760722 2.408604 9.954178 22 C 7.084283 5.394095 5.047187 1.301525 8.877407 23 C 9.193502 7.256054 7.183713 2.306980 7.768296 24 C 9.300248 7.567239 7.257597 1.376982 6.865846 25 C 10.626948 8.980622 8.586857 2.459327 5.390087 26 C 11.805647 10.039957 9.744836 3.737047 4.831788 27 C 13.039100 11.342126 10.982043 4.876593 3.509241 28 C 13.212417 11.691305 11.193836 5.074558 2.595220 29 C 12.178955 10.804426 10.209467 4.229191 3.510289 30 C 10.852783 9.431034 8.869504 2.845661 4.833025 31 C 14.570685 13.097431 12.564483 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562978 16.160931 33 H 2.150385 3.228121 2.128975 7.341920 14.525074 34 H 5.852828 4.200545 4.460018 4.096934 11.170394 35 H 7.452092 6.933244 6.600133 5.442129 10.772294 36 H 6.027940 4.878739 4.035735 2.571390 9.727515 37 H 10.054188 8.034316 8.076753 3.349824 7.731181 38 H 11.849542 9.953455 9.787594 4.091064 5.633147 39 H 13.949260 12.179282 11.880656 5.839038 3.491191 40 H 12.494400 11.279041 10.588682 4.862114 3.493132 41 H 10.075955 8.806509 8.150535 2.479007 5.649358 42 H 3.933460 3.307651 2.068636 4.962780 12.160879 43 H 4.155122 2.793244 2.085095 5.134219 12.484651 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481047 2.537230 0.000000 14 C 4.056602 3.614551 1.517768 0.000000 15 C 4.658325 4.122769 2.692129 1.572101 0.000000 16 C 5.043897 5.040765 3.893800 2.590434 1.479084 17 C 5.771222 5.740983 4.991033 3.827763 2.451105 18 C 6.345656 5.883184 5.310167 4.373755 2.813111 19 C 5.827617 4.972153 4.517282 3.896146 2.435378 20 C 4.883537 3.909795 3.185587 2.686996 1.469433 21 C 5.477266 4.792687 2.598771 1.469024 1.584593 22 C 6.610916 6.176929 3.886064 2.620846 2.680475 23 C 8.506920 8.407922 6.088527 4.794252 4.887772 24 C 8.796818 8.380949 6.046673 4.835976 4.718631 25 C 10.195685 9.652191 7.329801 6.190551 5.946541 26 C 11.283946 10.869274 8.494495 7.334186 7.186350 27 C 12.574852 12.062235 9.703762 8.585238 8.353616 28 C 12.881646 12.172023 9.897539 8.852861 8.474896 29 C 11.949187 11.105977 8.924905 7.939430 7.460859 30 C 10.585382 9.802729 7.597366 6.570192 6.130786 31 C 14.277597 13.508672 11.258742 10.247889 9.829947 32 H 1.080214 3.136532 4.463220 4.873035 5.426514 33 H 3.150503 1.079563 2.876453 4.063510 4.430795 34 H 5.115698 5.456966 4.160559 2.759299 2.219280 35 H 7.404709 6.933260 6.349495 5.375715 3.807095 36 H 5.950313 4.890336 2.756749 2.177706 2.211851 37 H 9.280716 9.331915 7.031393 5.735403 5.865095 38 H 11.217483 10.981402 8.580614 7.388311 7.382932 39 H 13.427808 12.997879 10.609335 9.477096 9.302819 40 H 12.372945 11.386709 9.318717 8.419668 7.841540 41 H 9.908154 8.997586 6.901912 5.948635 5.402203 42 H 4.145741 2.666378 1.086333 2.176648 2.907517 43 H 3.904292 3.175119 1.092950 2.120433 3.562228 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448525 0.000000 19 C 2.775088 2.382840 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639520 3.734480 4.059051 3.642747 2.644888 22 C 3.100379 4.137626 4.645976 4.582745 3.860397 23 C 4.748887 5.594400 6.315869 6.620404 6.126071 24 C 4.818074 5.539057 5.952747 6.136329 5.728115 25 C 6.054325 6.589544 6.809338 7.017343 6.771127 26 C 7.169497 7.705174 8.034795 8.338943 8.098557 27 C 8.358124 8.782037 8.976376 9.282966 9.144523 28 C 8.590118 8.895964 8.862609 9.090501 9.059090 29 C 7.693902 7.959062 7.776880 7.902406 7.901681 30 C 6.385702 6.755785 6.674131 6.776247 6.670649 31 C 9.946713 10.176282 10.057360 10.289242 10.331941 32 H 5.571656 6.224345 6.926092 6.563684 5.725655 33 H 5.521529 6.133439 6.029372 4.941078 3.929272 34 H 1.082038 2.111833 3.397737 3.856983 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326908 36 H 3.478728 4.387720 4.375360 3.699580 2.711152 37 H 5.577805 6.368287 7.177189 7.587445 7.136489 38 H 7.268730 7.894841 8.405395 8.762474 8.441862 39 H 9.242555 9.676419 9.941920 10.298961 10.152396 40 H 8.154064 8.316107 7.947288 7.997470 8.091963 41 H 5.794730 6.125624 5.889354 5.866621 5.780928 42 H 4.305707 5.247926 5.271399 4.269420 2.964861 43 H 4.680010 5.878806 6.294716 5.551957 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889274 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539836 1.475911 0.000000 26 C 6.093604 4.721435 3.029359 2.508522 1.400482 27 C 7.279001 5.973961 4.410657 3.779733 2.421918 28 C 7.450538 6.309413 5.210180 4.270647 2.794868 29 C 6.490757 5.521084 4.950600 3.765181 2.421881 30 C 5.131198 4.136218 3.768390 2.486044 1.399935 31 C 8.828703 7.727474 6.621499 5.706019 4.230254 32 H 6.302780 7.324391 9.050049 9.460074 10.887580 33 H 5.009473 6.461448 8.796805 8.608578 9.784755 34 H 2.960626 3.076414 4.312630 4.685142 6.013838 35 H 4.893733 5.287788 6.708880 6.258309 6.924067 36 H 1.085133 2.128777 4.479194 3.910619 4.947727 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288621 4.840910 2.738270 2.738072 2.162428 39 H 8.220249 6.865734 5.072244 4.653622 3.404636 40 H 6.951543 6.156805 5.889979 4.632703 3.404676 41 H 4.481574 3.742416 4.034327 2.678142 2.147181 42 H 2.758273 4.153796 6.487358 6.216868 7.367781 43 H 3.078042 4.113083 6.091146 6.147128 7.433732 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918125 13.235198 13.610291 12.727653 11.354151 33 H 11.055579 12.180007 12.174853 11.039751 9.791885 34 H 6.984692 8.246293 8.652095 7.900054 6.573188 35 H 8.103007 8.923474 8.717427 7.641489 6.671381 36 H 6.251236 7.320100 7.320555 6.249429 4.962125 37 H 2.923504 4.253718 5.283554 5.303805 4.304202 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156988 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145007 1.083332 42 H 8.610061 9.730538 9.775256 8.706430 7.439662 43 H 8.502309 9.727544 10.008309 9.124586 7.809141 31 32 33 34 35 31 C 0.000000 32 H 15.019108 0.000000 33 H 13.463559 4.165985 0.000000 34 H 10.040081 5.510462 6.080501 0.000000 35 H 9.822324 7.950854 7.025756 4.190722 0.000000 36 H 8.638306 6.873448 4.873701 3.970079 5.143681 37 H 6.623478 9.745323 9.774906 5.015312 7.510530 38 H 4.583317 11.782590 11.261542 6.924130 8.544116 39 H 2.675137 14.051057 13.152218 9.050299 9.876384 40 H 2.676101 13.192931 11.226381 8.483409 7.734901 41 H 4.596811 10.721500 8.920113 6.136626 5.917721 42 H 11.083032 5.194897 2.573190 4.782275 6.256884 43 H 11.371366 4.811148 3.529816 4.757747 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551554 0.000000 38 H 6.589644 2.280487 0.000000 39 H 8.309976 4.707685 2.454499 0.000000 40 H 6.579947 6.321472 4.956013 4.302101 0.000000 41 H 4.182928 4.775442 4.295504 4.955130 2.476303 42 H 2.492787 7.493905 8.823833 10.686049 8.984395 43 H 3.219975 6.969485 8.507316 10.579470 9.580663 41 42 43 41 H 0.000000 42 H 6.645264 0.000000 43 H 7.209440 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251277 0.0642731 0.0619066 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1494467873 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1153210396 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000086 0.000051 -0.000035 Rot= 1.000000 -0.000001 -0.000000 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1874 1313. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2792 1358. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001691 -0.000000142 0.000000150 2 9 -0.000000140 -0.000002555 -0.000000195 3 9 -0.000001401 0.000001165 -0.000000045 4 8 0.000001485 0.000000751 0.000000070 5 1 0.000001850 0.000000603 0.000000302 6 7 0.000000390 0.000001730 0.000000313 7 7 0.000001241 0.000001461 0.000000216 8 7 0.000000481 0.000001806 0.000000235 9 7 0.000000127 0.000000044 0.000000012 10 7 -0.000001855 -0.000001370 -0.000000278 11 6 0.000001312 0.000001400 -0.000000043 12 6 0.000000124 0.000002217 0.000000086 13 6 0.000000664 0.000001924 0.000000268 14 6 0.000000387 0.000000484 0.000000137 15 6 0.000000104 0.000000324 0.000000117 16 6 0.000000174 -0.000001054 -0.000000108 17 6 -0.000000487 -0.000001693 -0.000000124 18 6 -0.000001480 -0.000001361 -0.000000260 19 6 -0.000001806 -0.000000727 -0.000000023 20 6 -0.000001393 0.000000134 -0.000000340 21 6 -0.000000172 0.000000895 -0.000000201 22 6 0.000000753 0.000000074 0.000000157 23 6 0.000001447 -0.000000864 0.000000257 24 6 0.000000420 -0.000000575 -0.000000023 25 6 0.000000076 -0.000000703 -0.000000049 26 6 0.000000569 -0.000001094 0.000000111 27 6 0.000000065 -0.000001371 -0.000000156 28 6 -0.000000957 -0.000000941 -0.000000082 29 6 -0.000001312 -0.000000689 -0.000000303 30 6 -0.000001003 -0.000000296 -0.000000077 31 6 -0.000001292 -0.000001298 -0.000000261 32 1 0.000001662 0.000001095 0.000000262 33 1 -0.000000667 0.000002457 0.000000103 34 1 0.000000921 -0.000001129 0.000000055 35 1 -0.000002059 -0.000002102 -0.000000356 36 1 -0.000000569 0.000001066 0.000000086 37 1 0.000001907 -0.000000997 0.000000079 38 1 0.000001307 -0.000001035 0.000000006 39 1 0.000000479 -0.000001423 -0.000000104 40 1 -0.000002260 -0.000000582 -0.000000260 41 1 -0.000001419 -0.000000269 -0.000000090 42 1 -0.000000261 0.000002170 0.000000078 43 1 0.000000895 0.000002472 0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002555 RMS 0.000001013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000401 RMS 0.000000103 Search for a local minimum. Step number 47 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 47 DE= -3.41D-11 DEPred=-6.40D-11 R= 5.33D-01 Trust test= 5.33D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00178 0.00218 0.00313 0.00946 0.01124 Eigenvalues --- 0.01223 0.01518 0.01566 0.01600 0.01807 Eigenvalues --- 0.01871 0.01944 0.01961 0.02058 0.02100 Eigenvalues --- 0.02113 0.02142 0.02154 0.02162 0.02195 Eigenvalues --- 0.02211 0.02218 0.02226 0.02252 0.02367 Eigenvalues --- 0.02448 0.02502 0.02545 0.02598 0.02737 Eigenvalues --- 0.02804 0.03354 0.04825 0.05111 0.05202 Eigenvalues --- 0.05505 0.05882 0.06536 0.06812 0.06941 Eigenvalues --- 0.07741 0.08210 0.09171 0.10017 0.12128 Eigenvalues --- 0.13079 0.15134 0.15842 0.15886 0.15956 Eigenvalues --- 0.15983 0.16001 0.16007 0.16017 0.16115 Eigenvalues --- 0.16706 0.17706 0.19080 0.20401 0.20791 Eigenvalues --- 0.22007 0.22402 0.22846 0.22919 0.23797 Eigenvalues --- 0.23970 0.24340 0.24542 0.24605 0.24947 Eigenvalues --- 0.25003 0.25166 0.25507 0.25975 0.27752 Eigenvalues --- 0.29012 0.30027 0.30507 0.30912 0.32375 Eigenvalues --- 0.33001 0.33337 0.34397 0.34745 0.34980 Eigenvalues --- 0.35082 0.35143 0.35247 0.35355 0.35409 Eigenvalues --- 0.35435 0.35443 0.35633 0.35646 0.35764 Eigenvalues --- 0.35980 0.36049 0.36458 0.40421 0.40665 Eigenvalues --- 0.42094 0.42541 0.44263 0.45815 0.46558 Eigenvalues --- 0.46695 0.47908 0.48485 0.49008 0.50264 Eigenvalues --- 0.50805 0.51246 0.51549 0.52476 0.53290 Eigenvalues --- 0.55005 0.56450 0.56799 0.58118 0.60459 Eigenvalues --- 0.64403 0.67691 1.28393 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.98608915D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.78015660D-03 Quartic linear search produced a step of -0.31996. Iteration 1 RMS(Cart)= 0.00001518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 0.00000 2.53717 R4 2.55210 0.00000 -0.00000 0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56015 -0.00000 -0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 -0.00000 0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 -0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 -0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 -0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 -0.00000 0.00000 -0.00000 2.97084 R22 2.77605 0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 -0.00000 0.00000 2.79506 R24 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99445 -0.00000 -0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 -0.00000 -0.00000 0.00000 0.00000 2.54457 R27 2.04476 0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73731 -0.00000 0.00000 -0.00000 0.00000 2.73731 R29 2.55281 -0.00000 -0.00000 0.00000 -0.00000 2.55281 R30 2.05702 0.00000 -0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 -0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 -0.00000 0.00000 2.79147 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 -0.00000 -0.00000 0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 -0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 -0.00000 0.00000 0.00000 2.78907 R37 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 -0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 -0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 -0.00000 -0.00000 -0.00000 2.04720 A1 1.55394 0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86584 -0.00000 -0.00000 0.00000 -0.00000 1.86584 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 -0.00000 -0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 0.00000 0.00000 -0.00000 0.00000 2.09551 A7 2.27751 -0.00000 -0.00000 0.00000 -0.00000 2.27751 A8 1.94977 -0.00000 -0.00000 0.00000 0.00000 1.94977 A9 2.00075 -0.00000 -0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 0.00000 -0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 -0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 0.00000 -0.00000 0.00000 0.00000 2.14412 A15 1.92537 -0.00000 -0.00000 -0.00000 -0.00000 1.92537 A16 1.88917 -0.00000 -0.00000 0.00000 -0.00000 1.88917 A17 1.90510 0.00000 0.00000 0.00000 0.00000 1.90510 A18 1.96091 0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87636 -0.00000 -0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 -0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 -0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 -0.00000 0.00000 -0.00000 -0.00000 2.00702 A23 2.00702 -0.00000 0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 0.00000 -0.00000 0.00000 0.00000 2.11542 A25 2.11061 0.00000 -0.00000 0.00000 0.00000 2.11061 A26 2.02757 -0.00000 0.00000 -0.00000 -0.00000 2.02757 A27 2.16568 0.00000 0.00000 -0.00000 0.00000 2.16568 A28 1.94971 0.00000 -0.00000 0.00000 -0.00000 1.94971 A29 2.07594 -0.00000 -0.00000 0.00000 0.00000 2.07594 A30 2.09361 0.00000 0.00000 -0.00000 0.00000 2.09361 A31 2.09889 0.00000 -0.00000 -0.00000 -0.00000 2.09889 A32 2.08227 -0.00000 -0.00000 0.00000 0.00000 2.08227 A33 2.10190 0.00000 0.00000 -0.00000 0.00000 2.10190 A34 2.10872 0.00000 0.00000 -0.00000 0.00000 2.10872 A35 2.07580 -0.00000 -0.00000 -0.00000 -0.00000 2.07580 A36 2.08248 -0.00000 0.00000 0.00000 0.00000 2.08248 A37 2.03576 -0.00000 -0.00000 -0.00000 -0.00000 2.03576 A38 2.06335 -0.00000 0.00000 -0.00000 -0.00000 2.06335 A39 2.16897 0.00000 0.00000 0.00000 0.00000 2.16897 A40 2.12817 0.00000 0.00000 -0.00000 0.00000 2.12817 A41 2.06145 0.00000 0.00000 -0.00000 0.00000 2.06145 A42 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11561 A43 2.10084 -0.00000 -0.00000 0.00000 -0.00000 2.10084 A44 2.19278 -0.00000 0.00000 -0.00000 -0.00000 2.19278 A45 2.02782 0.00000 0.00000 -0.00000 0.00000 2.02782 A46 2.13211 -0.00000 -0.00000 0.00000 0.00000 2.13211 A47 1.92843 0.00000 0.00000 -0.00000 0.00000 1.92843 A48 1.94508 -0.00000 0.00000 -0.00000 -0.00000 1.94508 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19564 -0.00000 -0.00000 0.00000 0.00000 2.19564 A51 2.09522 0.00000 0.00000 -0.00000 0.00000 2.09522 A52 1.93193 -0.00000 -0.00000 -0.00000 -0.00000 1.93193 A53 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A54 2.24859 0.00000 -0.00000 0.00000 0.00000 2.24859 A55 1.99686 0.00000 0.00000 0.00000 0.00000 1.99686 A56 2.07788 0.00000 0.00000 -0.00000 -0.00000 2.07788 A57 2.20841 -0.00000 -0.00000 -0.00000 -0.00000 2.20841 A58 2.11860 -0.00000 -0.00000 -0.00000 -0.00000 2.11860 A59 2.08773 0.00000 -0.00000 0.00000 0.00000 2.08773 A60 2.07686 0.00000 0.00000 0.00000 0.00000 2.07686 A61 2.10765 -0.00000 -0.00000 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-0.00838 -0.00000 0.00000 -0.00000 0.00000 -0.00838 D4 3.12251 -0.00000 -0.00000 -0.00000 -0.00000 3.12251 D5 -0.85005 0.00000 -0.00001 0.00001 -0.00000 -0.85005 D6 1.68447 0.00000 -0.00001 0.00000 -0.00000 1.68447 D7 2.90725 -0.00000 -0.00001 0.00000 -0.00000 2.90724 D8 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D9 3.13425 -0.00000 -0.00000 -0.00000 -0.00000 3.13424 D10 0.00716 0.00000 -0.00000 0.00000 0.00000 0.00716 D11 -3.13135 0.00000 0.00000 -0.00000 -0.00000 -3.13135 D12 -0.00068 -0.00000 -0.00000 0.00000 0.00000 -0.00068 D13 3.11911 -0.00000 0.00000 -0.00000 -0.00000 3.11911 D14 0.00553 0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13676 0.00000 0.00000 0.00000 0.00000 -3.13676 D16 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D17 3.13432 0.00000 -0.00000 0.00000 0.00000 3.13432 D18 -3.12111 0.00000 -0.00000 0.00000 0.00000 -3.12111 D19 0.01754 0.00000 -0.00000 0.00000 0.00000 0.01754 D20 -0.84125 0.00000 0.00001 -0.00000 0.00001 -0.84124 D21 -2.99321 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D58 -2.04052 0.00000 0.00000 -0.00000 0.00000 -2.04052 D59 -0.22674 -0.00000 0.00000 -0.00000 -0.00000 -0.22674 D60 -2.56738 -0.00000 0.00000 -0.00000 -0.00000 -2.56738 D61 2.28238 -0.00000 -0.00000 0.00000 0.00000 2.28238 D62 -0.05827 -0.00000 -0.00000 -0.00000 -0.00000 -0.05827 D63 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13134 D64 -0.20466 -0.00000 0.00000 -0.00000 0.00000 -0.20466 D65 -0.02725 -0.00000 -0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 -0.00000 -0.00000 0.00000 -0.00000 2.91993 D67 -2.84012 -0.00000 -0.00000 -0.00000 -0.00000 -2.84012 D68 0.47926 -0.00000 0.00000 -0.00000 0.00000 0.47926 D69 0.49219 -0.00000 -0.00000 -0.00000 -0.00000 0.49219 D70 -2.47161 -0.00000 0.00000 -0.00000 -0.00000 -2.47161 D71 -0.25770 0.00000 0.00000 0.00000 0.00000 -0.25770 D72 2.69418 0.00000 0.00000 0.00000 0.00000 2.69418 D73 2.77576 -0.00000 -0.00000 0.00000 -0.00000 2.77576 D74 -0.25339 -0.00000 -0.00000 -0.00000 -0.00000 -0.25339 D75 -0.06646 -0.00000 0.00001 -0.00002 -0.00001 -0.06648 D76 3.05892 0.00000 0.00001 -0.00002 -0.00000 3.05891 D77 1.26685 -0.00000 0.00001 -0.00002 -0.00001 1.26684 D78 -1.89095 0.00000 0.00001 -0.00002 -0.00000 -1.89096 D79 -2.68232 -0.00000 0.00001 -0.00002 -0.00001 -2.68233 D80 0.44306 0.00000 0.00001 -0.00001 -0.00000 0.44306 D81 0.00812 -0.00000 -0.00000 -0.00000 -0.00000 0.00812 D82 3.13974 -0.00000 -0.00000 -0.00000 -0.00001 3.13974 D83 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12163 D84 0.00999 -0.00000 -0.00000 -0.00000 -0.00000 0.00999 D85 -2.95339 -0.00000 -0.00001 -0.00001 -0.00001 -2.95341 D86 0.18860 -0.00000 -0.00000 -0.00001 -0.00001 0.18859 D87 0.19859 -0.00000 -0.00000 -0.00001 -0.00001 0.19858 D88 -2.94260 0.00000 0.00000 -0.00001 -0.00001 -2.94261 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13238 D90 0.02164 0.00000 0.00000 -0.00000 0.00000 0.02164 D91 0.00882 0.00000 0.00000 -0.00000 0.00000 0.00882 D92 -3.12035 -0.00000 -0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 -0.00000 -0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 -0.00000 0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 -0.00000 0.00000 0.00000 -0.00685 D96 3.13578 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 0.00000 0.00000 0.00000 0.00000 3.12459 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 -0.00000 -0.00000 0.00000 -0.00000 -0.00419 D105 0.00326 0.00000 0.00000 -0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 -0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.671615D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702849 5.253440 7.299976 2 9 0 -1.095071 8.018762 3.886599 3 9 0 3.921150 9.708290 4.018135 4 8 0 3.114589 5.637906 4.848981 5 1 0 3.291245 5.419319 3.912296 6 7 0 5.239011 7.464266 0.932082 7 7 0 4.373495 6.037462 2.444582 8 7 0 4.968089 7.082785 3.068160 9 7 0 2.058780 7.509280 8.470582 10 7 0 -0.511668 9.399482 15.388714 11 6 0 4.559901 6.315716 1.166703 12 6 0 5.473097 7.920340 2.151350 13 6 0 4.956312 7.167512 4.518568 14 6 0 3.554939 6.926153 5.049153 15 6 0 2.442629 8.032176 4.944377 16 6 0 1.083252 7.559961 4.602619 17 6 0 0.139092 8.436378 4.210717 18 6 0 0.379439 9.855980 4.369415 19 6 0 1.668198 10.259573 4.336082 20 6 0 2.682296 9.397538 4.456956 21 6 0 3.103861 7.548845 6.300878 22 6 0 2.322998 6.880694 7.361964 23 6 0 1.047551 5.474347 8.868856 24 6 0 1.335544 6.724881 9.341057 25 6 0 0.939866 7.282836 10.648894 26 6 0 0.403881 6.470875 11.656261 27 6 0 0.026692 7.010258 12.875439 28 6 0 0.187897 8.381316 13.106367 29 6 0 0.728874 9.202107 12.110876 30 6 0 1.100487 8.651706 10.894283 31 6 0 -0.198981 8.944577 14.368664 32 1 0 4.193099 5.666399 0.385227 33 1 0 5.989590 8.831733 2.412223 34 1 0 0.852063 6.506208 4.686064 35 1 0 -0.453336 10.488404 4.671777 36 1 0 3.744855 8.323861 6.708296 37 1 0 0.485833 4.683665 9.344114 38 1 0 0.287505 5.404400 11.498599 39 1 0 -0.386076 6.374501 13.650286 40 1 0 0.854325 10.263541 12.292033 41 1 0 1.519923 9.281019 10.118624 42 1 0 5.344807 8.140574 4.805519 43 1 0 5.602121 6.386933 4.928648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208311 0.000000 3 F 5.961294 5.294741 0.000000 4 O 2.854505 4.931115 4.231888 0.000000 5 H 3.745249 5.098777 4.336272 0.977940 0.000000 6 N 7.611982 7.011222 4.036846 4.815689 4.105762 7 N 5.596597 5.992510 4.019412 2.743287 1.925501 8 N 5.649475 6.189330 2.981915 2.948637 2.508284 9 N 2.566286 5.587420 5.303617 4.211030 5.163805 10 N 9.355289 11.599371 12.208002 11.763722 12.728394 11 C 6.848957 6.502069 4.477524 4.013418 3.154568 12 C 6.916320 6.794233 3.014994 4.248444 3.757195 13 C 4.688809 6.143553 2.788825 2.416777 2.489215 14 C 3.360716 4.916088 2.989547 1.376066 1.905919 15 C 3.717190 3.692478 2.419361 2.488606 2.934682 16 C 3.602732 2.338434 3.607021 2.807369 3.151845 17 C 4.703185 1.342615 3.994848 4.134297 4.373530 18 C 5.614533 2.404717 3.562152 5.050068 5.326494 19 C 5.817838 3.585935 2.341109 4.869797 5.122688 20 C 5.120120 4.061383 1.350515 3.804655 4.061244 21 C 2.868783 4.866271 3.246857 2.399960 3.205513 22 C 1.742523 5.005653 4.661607 2.913111 3.869538 23 C 1.714526 5.990640 7.050768 4.523139 5.441017 24 C 2.542846 6.110085 6.627186 4.952299 5.916139 25 C 3.989467 7.100084 7.664062 6.408916 7.374512 26 C 4.706027 8.062907 9.010716 7.374336 8.331364 27 C 6.081258 9.114531 10.044800 8.708759 9.670900 28 C 6.767042 9.315663 9.914332 9.180209 10.145695 29 C 6.299632 8.506810 8.714316 8.433877 9.385730 30 C 4.982980 7.370803 7.506924 7.048778 7.999742 31 C 8.198037 10.560957 11.166566 10.608402 11.573450 32 H 7.361089 6.764462 5.441402 4.592286 3.648918 33 H 7.420947 7.281973 2.761476 4.940035 4.601723 34 H 3.020894 2.591967 4.485393 2.428892 2.780225 35 H 6.241908 2.669731 4.491319 6.024021 6.347780 36 H 3.734617 5.610699 3.030625 3.326956 4.057060 37 H 2.446277 6.588369 8.087911 5.294068 6.157610 38 H 4.433331 8.166330 9.363983 7.229408 8.159330 39 H 6.778409 9.926523 11.065472 9.500537 10.452918 40 H 7.123324 8.915745 8.841442 9.050100 9.981235 41 H 4.919313 6.875292 6.569963 6.601846 7.521224 42 H 5.274630 6.506250 2.259316 3.352478 3.524230 43 H 4.702375 6.971450 3.832247 2.599077 2.703590 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181985 6.620939 6.150784 0.000000 10 N 15.678316 14.237927 13.681772 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811968 15.410906 12 C 1.322655 2.200078 1.340549 7.194388 14.602502 13 C 3.609829 2.432717 1.452929 4.912323 12.370957 14 C 4.480618 2.871167 2.438414 3.779511 11.382494 15 C 4.923493 3.735787 3.286257 3.585371 10.939908 16 C 5.545478 4.219102 4.204071 3.989407 11.057462 17 C 6.140327 5.177277 5.143623 4.763525 11.238269 18 C 6.414904 5.851372 5.517208 5.014655 11.064692 19 C 5.670244 5.359350 4.752777 4.981040 11.298330 20 C 4.764355 4.266137 3.537187 4.479228 11.388799 21 C 5.778407 4.332121 3.760721 2.408605 9.954179 22 C 7.084283 5.394091 5.047187 1.301525 8.877407 23 C 9.193503 7.256052 7.183715 2.306981 7.768295 24 C 9.300248 7.567237 7.257598 1.376982 6.865845 25 C 10.626947 8.980619 8.586858 2.459327 5.390087 26 C 11.805648 10.039956 9.744840 3.737048 4.831788 27 C 13.039101 11.342125 10.982048 4.876593 3.509241 28 C 13.212416 11.691302 11.193838 5.074559 2.595219 29 C 12.178952 10.804420 10.209466 4.229190 3.510288 30 C 10.852780 9.431029 8.869502 2.845661 4.833025 31 C 14.570684 13.097427 12.564485 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562972 16.160921 33 H 2.150385 3.228120 2.128975 7.341925 14.525082 34 H 5.852825 4.200530 4.460014 4.096938 11.170386 35 H 7.452083 6.933223 6.600127 5.442135 10.772275 36 H 6.027939 4.878736 4.035735 2.571390 9.727519 37 H 10.054189 8.034315 8.076756 3.349824 7.731179 38 H 11.849546 9.953457 9.787602 4.091066 5.633147 39 H 13.949262 12.179283 11.880663 5.839039 3.491191 40 H 12.494395 11.279034 10.588678 4.862113 3.493132 41 H 10.075950 8.806501 8.150530 2.479005 5.649358 42 H 3.933459 3.307651 2.068636 4.962781 12.160887 43 H 4.155122 2.793249 2.085096 5.134221 12.484665 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056599 3.614554 1.517768 0.000000 15 C 4.658314 4.122771 2.692129 1.572100 0.000000 16 C 5.043882 5.040767 3.893799 2.590433 1.479084 17 C 5.771202 5.740984 4.991032 3.827763 2.451106 18 C 6.345636 5.883185 5.310167 4.373755 2.813111 19 C 5.827599 4.972154 4.517281 3.896145 2.435377 20 C 4.883523 3.909796 3.185587 2.686996 1.469433 21 C 5.477263 4.792689 2.598772 1.469024 1.584592 22 C 6.610914 6.176931 3.886065 2.620847 2.680475 23 C 8.506918 8.407926 6.088532 4.794253 4.887767 24 C 8.796815 8.380952 6.046676 4.835977 4.718629 25 C 10.195681 9.652194 7.329805 6.190552 5.946539 26 C 11.283944 10.869279 8.494504 7.334189 7.186345 27 C 12.574850 12.062240 9.703771 8.585240 8.353610 28 C 12.881641 12.172026 9.897544 8.852862 8.474892 29 C 11.949181 11.105977 8.924906 7.939429 7.460858 30 C 10.585376 9.802728 7.597365 6.570191 6.130786 31 C 14.277592 13.508675 11.258748 10.247890 9.829943 32 H 1.080214 3.136533 4.463221 4.873031 5.426499 33 H 3.150503 1.079563 2.876453 4.063515 4.430804 34 H 5.115687 5.456968 4.160557 2.759299 2.219280 35 H 7.404688 6.933261 6.349495 5.375715 3.807096 36 H 5.950310 4.890337 2.756751 2.177707 2.211851 37 H 9.280715 9.331919 7.031399 5.735404 5.865088 38 H 11.217483 10.981410 8.580627 7.388316 7.382926 39 H 13.427806 12.997886 10.609347 9.477099 9.302812 40 H 12.372937 11.386707 9.318715 8.419666 7.841540 41 H 9.908147 8.997582 6.901906 5.948632 5.402206 42 H 4.145740 2.666378 1.086333 2.176649 2.907520 43 H 3.904295 3.175117 1.092950 2.120432 3.562228 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775087 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336453 0.000000 21 C 2.639520 3.734480 4.059051 3.642746 2.644888 22 C 3.100380 4.137627 4.645977 4.582744 3.860397 23 C 4.748878 5.594389 6.315857 6.620395 6.126066 24 C 4.818071 5.539053 5.952743 6.136325 5.728113 25 C 6.054321 6.589539 6.809332 7.017338 6.771124 26 C 7.169486 7.705157 8.034778 8.338930 8.098551 27 C 8.358112 8.782019 8.976358 9.282952 9.144517 28 C 8.590111 8.895954 8.862598 9.090491 9.059086 29 C 7.693904 7.959064 7.776880 7.902404 7.901679 30 C 6.385706 6.755790 6.674136 6.776247 6.670649 31 C 9.946704 10.176269 10.057346 10.289231 10.331935 32 H 5.571635 6.224317 6.926063 6.563659 5.725635 33 H 5.521538 6.133450 6.029385 4.941092 3.929283 34 H 1.082038 2.111833 3.397737 3.856982 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478728 4.387720 4.375361 3.699579 2.711152 37 H 5.577792 6.368269 7.177172 7.587432 7.136481 38 H 7.268713 7.894817 8.405372 8.762457 8.441854 39 H 9.242539 9.676394 9.941895 10.298943 10.152388 40 H 8.154069 8.316114 7.947295 7.997472 8.091963 41 H 5.794742 6.125642 5.889371 5.866630 5.780932 42 H 4.305709 5.247929 5.271403 4.269424 2.964865 43 H 4.680007 5.878804 6.294716 5.551957 4.220382 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539836 1.475911 0.000000 26 C 6.093606 4.721436 3.029358 2.508522 1.400482 27 C 7.279003 5.973962 4.410656 3.779733 2.421918 28 C 7.450539 6.309413 5.210179 4.270647 2.794868 29 C 6.490756 5.521083 4.950600 3.765181 2.421881 30 C 5.131196 4.136217 3.768390 2.486044 1.399935 31 C 8.828704 7.727474 6.621498 5.706019 4.230253 32 H 6.302774 7.324386 9.050045 9.460069 10.887573 33 H 5.009478 6.461453 8.796811 8.608584 9.784761 34 H 2.960626 3.076415 4.312621 4.685140 6.013834 35 H 4.893733 5.287789 6.708867 6.258304 6.924060 36 H 1.085133 2.128776 4.479196 3.910620 4.947728 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288625 4.840912 2.738268 2.738072 2.162428 39 H 8.220252 6.865735 5.072242 4.653621 3.404636 40 H 6.951541 6.156804 5.889979 4.632703 3.404676 41 H 4.481570 3.742415 4.034329 2.678143 2.147181 42 H 2.758275 4.153798 6.487363 6.216871 7.367785 43 H 3.078045 4.113085 6.091154 6.147133 7.433739 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918119 13.235191 13.610283 12.727644 11.354142 33 H 11.055588 12.180016 12.174860 11.039754 9.791888 34 H 6.984681 8.246281 8.652089 7.900055 6.573192 35 H 8.102986 8.923452 8.717414 7.641490 6.671387 36 H 6.251242 7.320105 7.320558 6.249427 4.962122 37 H 2.923501 4.253716 5.283553 5.303806 4.304204 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145006 1.083332 42 H 8.610071 9.730548 9.775262 8.706430 7.439661 43 H 8.502325 9.727560 10.008320 9.124590 7.809142 31 32 33 34 35 31 C 0.000000 32 H 15.019099 0.000000 33 H 13.463567 4.165985 0.000000 34 H 10.040074 5.510444 6.080510 0.000000 35 H 9.822308 7.950823 7.025769 4.190722 0.000000 36 H 8.638309 6.873443 4.873705 3.970079 5.143682 37 H 6.623477 9.745319 9.774912 5.015298 7.510510 38 H 4.583317 11.782586 11.261554 6.924113 8.544087 39 H 2.675138 14.051051 13.152230 9.050282 9.876353 40 H 2.676101 13.192920 11.226382 8.483414 7.734911 41 H 4.596810 10.721491 8.920112 6.136638 5.917743 42 H 11.083039 5.194897 2.573191 4.782277 6.256889 43 H 11.371378 4.811152 3.529812 4.757744 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589653 2.280482 0.000000 39 H 8.309984 4.707682 2.454499 0.000000 40 H 6.579943 6.321473 4.956013 4.302101 0.000000 41 H 4.182920 4.775444 4.295504 4.955130 2.476303 42 H 2.492789 7.493910 8.823847 10.686063 8.984393 43 H 3.219980 6.969495 8.507336 10.579491 9.580663 41 42 43 41 H 0.000000 42 H 6.645257 0.000000 43 H 7.209433 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251286 0.0642731 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1501525506 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1160267865 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000027 -0.000018 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3337 1233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3139 1148. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001734 -0.000000394 0.000000131 2 9 -0.000000205 -0.000002591 -0.000000215 3 9 -0.000001488 0.000001084 -0.000000051 4 8 0.000001654 0.000000588 0.000000172 5 1 0.000001717 0.000000597 0.000000177 6 7 0.000000398 0.000001853 0.000000198 7 7 0.000001373 0.000001301 0.000000201 8 7 0.000000450 0.000001891 0.000000235 9 7 -0.000000160 0.000000052 0.000000013 10 7 -0.000001715 -0.000001447 -0.000000313 11 6 0.000001213 0.000001376 0.000000178 12 6 0.000000113 0.000002115 0.000000129 13 6 0.000000513 0.000001924 0.000000219 14 6 0.000000400 0.000000722 0.000000097 15 6 -0.000000171 0.000000247 0.000000001 16 6 0.000000158 -0.000000969 -0.000000025 17 6 -0.000000454 -0.000001765 -0.000000150 18 6 -0.000001600 -0.000001462 -0.000000244 19 6 -0.000001774 -0.000000425 -0.000000212 20 6 -0.000001097 0.000000122 -0.000000086 21 6 0.000000194 0.000000658 -0.000000040 22 6 0.000000416 0.000000176 0.000000068 23 6 0.000001475 -0.000000651 0.000000089 24 6 0.000000522 -0.000000431 0.000000049 25 6 0.000000019 -0.000000670 -0.000000042 26 6 0.000000627 -0.000000960 -0.000000111 27 6 0.000000125 -0.000001364 -0.000000097 28 6 -0.000000860 -0.000001084 -0.000000288 29 6 -0.000001413 -0.000000599 -0.000000344 30 6 -0.000001021 -0.000000594 -0.000000158 31 6 -0.000001534 -0.000001083 0.000000126 32 1 0.000001800 0.000001039 0.000000257 33 1 -0.000000723 0.000002544 0.000000133 34 1 0.000000914 -0.000001065 0.000000002 35 1 -0.000002038 -0.000002065 -0.000000342 36 1 -0.000000496 0.000001121 0.000000069 37 1 0.000002018 -0.000001061 0.000000108 38 1 0.000001395 -0.000001057 0.000000070 39 1 0.000000561 -0.000001439 0.000000005 40 1 -0.000002274 -0.000000585 -0.000000226 41 1 -0.000001447 -0.000000256 -0.000000144 42 1 -0.000000353 0.000002190 0.000000124 43 1 0.000001034 0.000002415 0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002591 RMS 0.000001015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000059 Search for a local minimum. Step number 48 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 48 DE= 1.82D-11 DEPred=-2.67D-11 R=-6.81D-01 Trust test=-6.81D-01 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00180 0.00248 0.00360 0.00942 0.01120 Eigenvalues --- 0.01220 0.01549 0.01572 0.01585 0.01806 Eigenvalues --- 0.01871 0.01936 0.01959 0.02047 0.02095 Eigenvalues --- 0.02101 0.02144 0.02154 0.02163 0.02196 Eigenvalues --- 0.02212 0.02216 0.02226 0.02243 0.02380 Eigenvalues --- 0.02454 0.02505 0.02538 0.02594 0.02718 Eigenvalues --- 0.02904 0.03349 0.04727 0.05105 0.05220 Eigenvalues --- 0.05525 0.05850 0.06535 0.06731 0.06931 Eigenvalues --- 0.07739 0.08220 0.09162 0.10043 0.12144 Eigenvalues --- 0.12982 0.14967 0.15821 0.15871 0.15953 Eigenvalues --- 0.15984 0.16001 0.16006 0.16011 0.16108 Eigenvalues --- 0.16674 0.17692 0.19085 0.20458 0.20744 Eigenvalues --- 0.22007 0.22405 0.22818 0.22940 0.23792 Eigenvalues --- 0.23968 0.24341 0.24516 0.24560 0.24929 Eigenvalues --- 0.25002 0.25162 0.25459 0.25978 0.27720 Eigenvalues --- 0.28954 0.29875 0.30426 0.30818 0.32312 Eigenvalues --- 0.33133 0.33388 0.34364 0.34755 0.34979 Eigenvalues --- 0.35088 0.35144 0.35245 0.35355 0.35411 Eigenvalues --- 0.35429 0.35442 0.35624 0.35669 0.35767 Eigenvalues --- 0.35981 0.36055 0.36569 0.40288 0.40702 Eigenvalues --- 0.42088 0.42544 0.43981 0.45818 0.46565 Eigenvalues --- 0.46643 0.47817 0.48286 0.48955 0.50228 Eigenvalues --- 0.50619 0.51235 0.51536 0.52436 0.53322 Eigenvalues --- 0.54930 0.56428 0.56797 0.58134 0.60548 Eigenvalues --- 0.64411 0.67967 1.28344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-6.54073557D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79667389D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 -0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 -0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79506 -0.00000 0.00000 0.00000 0.00000 2.79506 R24 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 0.00000 0.00000 -0.00000 -0.00000 2.54457 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73731 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79148 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 -0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86584 0.00000 0.00000 0.00000 0.00000 1.86584 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 -0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 -0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 -0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 -0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 -0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90510 -0.00000 0.00000 -0.00000 -0.00000 1.90510 A18 1.96091 -0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00702 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 -0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 -0.00000 0.00000 -0.00000 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2.10217 A63 2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 A64 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A65 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A66 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A67 2.09649 -0.00000 0.00000 0.00000 0.00000 2.09649 A68 2.09259 0.00000 0.00000 -0.00000 -0.00000 2.09259 A69 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 -0.00000 0.00000 -0.00000 -0.00000 2.08892 A71 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A72 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A73 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A74 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A75 2.09622 -0.00000 0.00000 0.00000 0.00000 2.09622 A76 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D2 3.13355 -0.00000 0.00000 -0.00001 -0.00001 3.13354 D3 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00838 D4 3.12251 0.00000 0.00000 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1.21679 D23 2.27331 -0.00000 0.00000 0.00000 0.00000 2.27332 D24 0.12135 0.00000 0.00000 0.00000 0.00000 0.12136 D25 -1.95185 0.00000 0.00000 0.00000 0.00000 -1.95184 D26 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00409 D27 -3.13128 0.00000 0.00000 0.00001 0.00001 -3.13127 D28 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D29 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13508 D30 1.17320 -0.00000 0.00000 -0.00000 -0.00000 1.17319 D31 -1.31925 -0.00000 0.00000 -0.00001 -0.00001 -1.31926 D32 -2.62473 0.00000 0.00000 -0.00000 -0.00000 -2.62473 D33 -3.00036 0.00000 0.00000 -0.00000 -0.00000 -3.00036 D34 0.79037 -0.00000 0.00000 -0.00001 -0.00001 0.79037 D35 -0.51510 0.00000 0.00000 -0.00000 -0.00000 -0.51510 D36 -0.90243 0.00000 0.00000 -0.00000 -0.00000 -0.90243 D37 2.88831 -0.00000 0.00000 -0.00001 -0.00001 2.88830 D38 1.58283 0.00000 0.00000 -0.00000 -0.00000 1.58283 D39 -0.03396 -0.00000 0.00000 0.00001 0.00001 -0.03395 D40 -2.58420 -0.00000 0.00000 0.00001 0.00001 -2.58419 D41 2.44758 0.00000 0.00000 0.00001 0.00001 2.44759 D42 -0.10266 0.00000 0.00000 0.00001 0.00001 -0.10265 D43 0.07934 0.00000 0.00000 -0.00001 -0.00001 0.07933 D44 2.67346 -0.00000 0.00000 -0.00000 -0.00000 2.67346 D45 -2.39485 0.00000 0.00000 -0.00000 -0.00000 -2.39485 D46 0.19927 -0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89189 0.00000 0.00000 0.00000 0.00000 -2.89189 D48 0.26651 0.00000 0.00000 0.00000 0.00000 0.26652 D49 -0.27040 0.00000 0.00000 0.00000 0.00000 -0.27040 D50 2.88801 0.00000 0.00000 0.00000 0.00000 2.88801 D51 2.28730 0.00000 0.00000 0.00000 0.00000 2.28730 D52 -0.83748 0.00000 0.00000 0.00000 0.00000 -0.83748 D53 0.05085 0.00000 0.00000 -0.00000 -0.00000 0.05085 D54 3.08344 0.00000 0.00000 -0.00000 -0.00000 3.08343 D55 -2.52205 0.00000 0.00000 0.00000 0.00000 -2.52205 D56 0.51053 0.00000 0.00000 -0.00000 -0.00000 0.51053 D57 1.21008 -0.00000 0.00000 0.00000 0.00000 1.21008 D58 -2.04052 -0.00000 0.00000 -0.00000 -0.00000 -2.04052 D59 -0.22674 0.00000 0.00000 0.00000 0.00000 -0.22674 D60 -2.56738 0.00000 0.00000 0.00000 0.00000 -2.56738 D61 2.28238 0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 0.00000 0.00000 0.00000 0.00000 -0.05826 D63 3.13134 -0.00000 0.00000 0.00000 0.00000 3.13135 D64 -0.20466 0.00000 0.00000 -0.00000 -0.00000 -0.20466 D65 -0.02725 0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 0.00000 0.00000 -0.00000 -0.00000 -2.84012 D68 0.47926 0.00000 0.00000 -0.00000 -0.00000 0.47926 D69 0.49219 -0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47161 -0.00000 0.00000 0.00000 0.00000 -2.47161 D71 -0.25770 0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 0.00000 0.00000 -0.00000 -0.00000 2.69418 D73 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 D74 -0.25339 0.00000 0.00000 0.00000 0.00000 -0.25339 D75 -0.06648 0.00000 0.00000 0.00004 0.00004 -0.06644 D76 3.05891 -0.00000 0.00000 0.00003 0.00003 3.05895 D77 1.26684 0.00000 0.00000 0.00004 0.00004 1.26688 D78 -1.89096 0.00000 0.00000 0.00003 0.00003 -1.89093 D79 -2.68233 0.00000 0.00000 0.00004 0.00004 -2.68229 D80 0.44306 0.00000 0.00000 0.00003 0.00003 0.44309 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D83 -3.12163 -0.00000 0.00000 0.00000 0.00000 -3.12163 D84 0.00999 0.00000 0.00000 0.00000 0.00000 0.00999 D85 -2.95341 0.00000 0.00000 0.00003 0.00003 -2.95338 D86 0.18859 0.00000 0.00000 0.00002 0.00002 0.18861 D87 0.19858 0.00000 0.00000 0.00003 0.00003 0.19860 D88 -2.94261 0.00000 0.00000 0.00002 0.00002 -2.94259 D89 -3.13238 -0.00000 0.00000 -0.00000 -0.00000 -3.13238 D90 0.02164 -0.00000 0.00000 0.00000 0.00000 0.02164 D91 0.00882 -0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12035 0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13578 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.940628D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702889 5.253420 7.299990 2 9 0 -1.095072 8.018806 3.886650 3 9 0 3.921168 9.708282 4.018135 4 8 0 3.114578 5.637903 4.848970 5 1 0 3.291226 5.419320 3.912283 6 7 0 5.239000 7.464260 0.932070 7 7 0 4.373477 6.037458 2.444567 8 7 0 4.968080 7.082774 3.068147 9 7 0 2.058781 7.509277 8.470578 10 7 0 -0.511711 9.399493 15.388690 11 6 0 4.559882 6.315715 1.166689 12 6 0 5.473093 7.920329 2.151339 13 6 0 4.956311 7.167496 4.518556 14 6 0 3.554940 6.926145 5.049148 15 6 0 2.442640 8.032181 4.944389 16 6 0 1.083255 7.559981 4.602645 17 6 0 0.139099 8.436408 4.210756 18 6 0 0.379462 9.856008 4.369455 19 6 0 1.668226 10.259587 4.336108 20 6 0 2.682316 9.397542 4.456970 21 6 0 3.103879 7.548833 6.300880 22 6 0 2.323014 6.880684 7.361966 23 6 0 1.047583 5.474331 8.868866 24 6 0 1.335553 6.724874 9.341057 25 6 0 0.939863 7.282833 10.648888 26 6 0 0.403916 6.470867 11.656270 27 6 0 0.026716 7.010254 12.875443 28 6 0 0.187871 8.381321 13.106349 29 6 0 0.728810 9.202117 12.110843 30 6 0 1.100435 8.651712 10.894255 31 6 0 -0.199017 8.944585 14.368643 32 1 0 4.193073 5.666403 0.385212 33 1 0 5.989593 8.831716 2.412214 34 1 0 0.852055 6.506230 4.686091 35 1 0 -0.453302 10.488439 4.671827 36 1 0 3.744886 8.323838 6.708299 37 1 0 0.485874 4.683646 9.344129 38 1 0 0.287581 5.404385 11.498625 39 1 0 -0.386021 6.374492 13.650303 40 1 0 0.854223 10.263559 12.291984 41 1 0 1.519843 9.281030 10.118584 42 1 0 5.344815 8.140554 4.805509 43 1 0 5.602118 6.386911 4.928629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208342 0.000000 3 F 5.961303 5.294741 0.000000 4 O 2.854504 4.931117 4.231886 0.000000 5 H 3.745250 5.098784 4.336269 0.977940 0.000000 6 N 7.611984 7.011244 4.036845 4.815689 4.105761 7 N 5.596596 5.992526 4.019409 2.743287 1.925500 8 N 5.649470 6.189339 2.981911 2.948636 2.508283 9 N 2.566286 5.587379 5.303617 4.211032 5.163806 10 N 9.355289 11.599290 12.208001 11.763725 12.728394 11 C 6.848960 6.502093 4.477523 4.013418 3.154567 12 C 6.916318 6.794248 3.014992 4.248444 3.757195 13 C 4.688798 6.143556 2.788824 2.416777 2.489216 14 C 3.360713 4.916088 2.989548 1.376066 1.905920 15 C 3.717203 3.692479 2.419361 2.488608 2.934686 16 C 3.602754 2.338435 3.607021 2.807371 3.151851 17 C 4.703214 1.342615 3.994848 4.134298 4.373535 18 C 5.614562 2.404717 3.562152 5.050070 5.326497 19 C 5.817861 3.585935 2.341109 4.869797 5.122689 20 C 5.120136 4.061384 1.350515 3.804655 4.061245 21 C 2.868783 4.866268 3.246862 2.399961 3.205514 22 C 1.742523 5.005642 4.661611 2.913113 3.869539 23 C 1.714526 5.990642 7.050775 4.523139 5.441018 24 C 2.542846 6.110053 6.627188 4.952300 5.916140 25 C 3.989467 7.100033 7.664063 6.408918 7.374513 26 C 4.706027 8.062883 9.010718 7.374337 8.331365 27 C 6.081258 9.114493 10.044801 8.708760 9.670901 28 C 6.767042 9.315590 9.914332 9.180211 10.145695 29 C 6.299631 8.506710 8.714314 8.433879 9.385729 30 C 4.982980 7.370709 7.506924 7.048779 7.999741 31 C 8.198037 10.560879 11.166565 10.608404 11.573451 32 H 7.361095 6.764492 5.441401 4.592287 3.648918 33 H 7.420943 7.281983 2.761473 4.940035 4.601722 34 H 3.020913 2.591968 4.485393 2.428895 2.780235 35 H 6.241941 2.669731 4.491319 6.024023 6.347785 36 H 3.734611 5.610699 3.030634 3.326957 4.057060 37 H 2.446277 6.588380 8.087919 5.294067 6.157611 38 H 4.433331 8.166338 9.363985 7.229409 8.159331 39 H 6.778409 9.926502 11.065474 9.500538 10.452920 40 H 7.123323 8.915621 8.841440 9.050102 9.981234 41 H 4.919311 6.875172 6.569961 6.601847 7.521222 42 H 5.274619 6.506248 2.259314 3.352478 3.524229 43 H 4.702355 6.971453 3.832245 2.599079 2.703592 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181988 6.620942 6.150787 0.000000 10 N 15.678318 14.237930 13.681779 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811970 15.410906 12 C 1.322655 2.200078 1.340549 7.194391 14.602509 13 C 3.609829 2.432717 1.452929 4.912329 12.370970 14 C 4.480620 2.871168 2.438414 3.779513 11.382496 15 C 4.923502 3.735794 3.286260 3.585357 10.939888 16 C 5.545494 4.219116 4.204079 3.989377 11.057418 17 C 6.140346 5.177291 5.143631 4.763490 11.238207 18 C 6.414919 5.851382 5.517213 5.014626 11.064634 19 C 5.670253 5.359355 4.752779 4.981022 11.298294 20 C 4.764361 4.266141 3.537188 4.479218 11.388780 21 C 5.778410 4.332122 3.760721 2.408605 9.954180 22 C 7.084286 5.394093 5.047187 1.301525 8.877407 23 C 9.193504 7.256052 7.183713 2.306981 7.768294 24 C 9.300250 7.567238 7.257599 1.376982 6.865846 25 C 10.626949 8.980620 8.586861 2.459327 5.390087 26 C 11.805649 10.039956 9.744839 3.737046 4.831788 27 C 13.039102 11.342126 10.982049 4.876592 3.509242 28 C 13.212418 11.691304 11.193843 5.074559 2.595220 29 C 12.178955 10.804423 10.209475 4.229192 3.510289 30 C 10.852783 9.431031 8.869510 2.845663 4.833025 31 C 14.570686 13.097430 12.564492 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562974 16.160919 33 H 2.150385 3.228120 2.128975 7.341928 14.525091 34 H 5.852844 4.200546 4.460023 4.096904 11.170337 35 H 7.452098 6.933233 6.600131 5.442103 10.772203 36 H 6.027941 4.878736 4.035734 2.571398 9.727530 37 H 10.054191 8.034315 8.076753 3.349824 7.731178 38 H 11.849545 9.953456 9.787595 4.091062 5.633148 39 H 13.949262 12.179283 11.880661 5.839037 3.491191 40 H 12.494399 11.279038 10.588691 4.862116 3.493132 41 H 10.075954 8.806505 8.150542 2.479010 5.649359 42 H 3.933459 3.307651 2.068636 4.962787 12.160902 43 H 4.155120 2.793249 2.085096 5.134233 12.484688 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056602 3.614555 1.517768 0.000000 15 C 4.658324 4.122777 2.692129 1.572101 0.000000 16 C 5.043900 5.040777 3.893801 2.590433 1.479084 17 C 5.771222 5.740996 4.991033 3.827763 2.451106 18 C 6.345651 5.883194 5.310167 4.373756 2.813112 19 C 5.827608 4.972159 4.517280 3.896146 2.435377 20 C 4.883529 3.909800 3.185585 2.686997 1.469433 21 C 5.477266 4.792690 2.598770 1.469024 1.584591 22 C 6.610917 6.176932 3.886065 2.620846 2.680473 23 C 8.506920 8.407925 6.088527 4.794252 4.887770 24 C 8.796817 8.380954 6.046678 4.835977 4.718620 25 C 10.195682 9.652197 7.329811 6.190552 5.946525 26 C 11.283946 10.869279 8.494502 7.334187 7.186338 27 C 12.574851 12.062241 9.703772 8.585239 8.353600 28 C 12.881641 12.172031 9.897555 8.852863 8.474873 29 C 11.949181 11.105986 8.924925 7.939433 7.460833 30 C 10.585376 9.802736 7.597383 6.570194 6.130761 31 C 14.277593 13.508681 11.258760 10.247892 9.829924 32 H 1.080213 3.136533 4.463221 4.873034 5.426511 33 H 3.150503 1.079563 2.876452 4.063516 4.430807 34 H 5.115707 5.456980 4.160560 2.759298 2.219280 35 H 7.404704 6.933269 6.349494 5.375716 3.807096 36 H 5.950312 4.890338 2.756747 2.177707 2.211851 37 H 9.280717 9.331918 7.031393 5.735402 5.865094 38 H 11.217485 10.981405 8.580616 7.388311 7.382926 39 H 13.427808 12.997885 10.609344 9.477097 9.302806 40 H 12.372936 11.386719 9.318740 8.419672 7.841509 41 H 9.908146 8.997594 6.901932 5.948638 5.402173 42 H 4.145740 2.666378 1.086333 2.176649 2.907516 43 H 3.904294 3.175115 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448525 0.000000 19 C 2.775087 2.382839 1.350888 0.000000 20 C 2.440256 2.729900 2.349677 1.336453 0.000000 21 C 2.639517 3.734478 4.059052 3.642748 2.644891 22 C 3.100371 4.137619 4.645973 4.582745 3.860398 23 C 4.748879 5.594393 6.315867 6.620405 6.126072 24 C 4.818050 5.539029 5.952725 6.136316 5.728109 25 C 6.054290 6.589500 6.809299 7.017318 6.771114 26 C 7.169470 7.705140 8.034766 8.338924 8.098547 27 C 8.358089 8.781990 8.976334 9.282939 9.144509 28 C 8.590070 8.895898 8.862547 9.090460 9.059069 29 C 7.693847 7.958985 7.776805 7.902357 7.901655 30 C 6.385650 6.755715 6.674065 6.776204 6.670626 31 C 9.946661 10.176210 10.057291 10.289197 10.331917 32 H 5.571656 6.224341 6.926082 6.563671 5.725644 33 H 5.521545 6.133458 6.029389 4.941093 3.929284 34 H 1.082038 2.111833 3.397737 3.856982 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478726 4.387721 4.375364 3.699585 2.711158 37 H 5.577799 6.368281 7.177189 7.587447 7.136491 38 H 7.268716 7.894824 8.405382 8.762466 8.441858 39 H 9.242526 9.676379 9.941885 10.298938 10.152384 40 H 8.154000 8.316017 7.947198 7.997410 8.091931 41 H 5.794671 6.125543 5.889275 5.866568 5.780900 42 H 4.305707 5.247927 5.271399 4.269420 2.964861 43 H 4.680009 5.878806 6.294716 5.551956 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217240 1.367388 0.000000 25 C 4.864040 3.588688 2.539835 1.475910 0.000000 26 C 6.093604 4.721434 3.029359 2.508522 1.400482 27 C 7.279002 5.973960 4.410656 3.779733 2.421918 28 C 7.450540 6.309412 5.210179 4.270646 2.794867 29 C 6.490760 5.521084 4.950598 3.765181 2.421881 30 C 5.131201 4.136219 3.768388 2.486044 1.399935 31 C 8.828706 7.727474 6.621497 5.706019 4.230254 32 H 6.302778 7.324390 9.050048 9.460070 10.887574 33 H 5.009478 6.461454 8.796810 8.608585 9.784764 34 H 2.960620 3.076401 4.312615 4.685112 6.013798 35 H 4.893734 5.287786 6.708880 6.258285 6.924021 36 H 1.085133 2.128778 4.479195 3.910625 4.947735 37 H 4.931998 3.482963 1.080081 2.211013 2.943515 38 H 6.288619 4.840908 2.738271 2.738071 2.162428 39 H 8.220249 6.865733 5.072244 4.653621 3.404636 40 H 6.951547 6.156806 5.889977 4.632703 3.404676 41 H 4.481578 3.742417 4.034325 2.678142 2.147181 42 H 2.758272 4.153797 6.487358 6.216874 7.367792 43 H 3.078041 4.113085 6.091146 6.147139 7.433751 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435387 2.454557 3.720984 32 H 11.918122 13.235193 13.610281 12.727640 11.354138 33 H 11.055586 12.180016 12.174867 11.039767 9.791899 34 H 6.984660 8.246254 8.652043 7.899996 6.573133 35 H 8.102972 8.923424 8.717352 7.641398 6.671302 36 H 6.251240 7.320106 7.320568 6.249446 4.962142 37 H 2.923504 4.253717 5.283551 5.303802 4.304199 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407089 3.871833 40 H 3.871876 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145007 1.083332 42 H 8.610068 9.730549 9.775275 8.706453 7.439682 43 H 8.502324 9.727565 10.008339 9.124622 7.809172 31 32 33 34 35 31 C 0.000000 32 H 15.019097 0.000000 33 H 13.463575 4.165985 0.000000 34 H 10.040027 5.510469 6.080518 0.000000 35 H 9.822239 7.950844 7.025773 4.190722 0.000000 36 H 8.638320 6.873446 4.873705 3.970074 5.143685 37 H 6.623475 9.745323 9.774910 5.015298 7.510531 38 H 4.583318 11.782591 11.261546 6.924110 8.544102 39 H 2.675138 14.051054 13.152227 9.050264 9.876342 40 H 2.676101 13.192914 11.226400 8.483344 7.734790 41 H 4.596811 10.721484 8.920129 6.136565 5.917626 42 H 11.083054 5.194897 2.573190 4.782276 6.256884 43 H 11.371400 4.811151 3.529810 4.757747 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551555 0.000000 38 H 6.589642 2.280491 0.000000 39 H 8.309980 4.707685 2.454500 0.000000 40 H 6.579969 6.321468 4.956013 4.302101 0.000000 41 H 4.182951 4.775439 4.295504 4.955130 2.476303 42 H 2.492785 7.493904 8.823833 10.686058 8.984424 43 H 3.219973 6.969484 8.507321 10.579488 9.580705 41 42 43 41 H 0.000000 42 H 6.645289 0.000000 43 H 7.209476 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251292 0.0642733 0.0619066 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1504401628 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1163143932 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000007 0.000011 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1225 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1995 751. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001658 -0.000000220 0.000000113 2 9 -0.000000134 -0.000002587 -0.000000180 3 9 -0.000001241 0.000001155 -0.000000124 4 8 0.000001484 0.000000579 0.000000179 5 1 0.000001767 0.000000656 0.000000226 6 7 0.000000427 0.000001854 0.000000185 7 7 0.000001344 0.000001360 0.000000245 8 7 0.000000541 0.000001793 0.000000157 9 7 0.000000166 0.000000016 0.000000003 10 7 -0.000001812 -0.000001384 -0.000000243 11 6 0.000001248 0.000001413 0.000000180 12 6 0.000000035 0.000002120 0.000000117 13 6 0.000000516 0.000001866 0.000000161 14 6 0.000000652 0.000000961 0.000000174 15 6 -0.000000247 -0.000000126 -0.000000094 16 6 0.000000179 -0.000000966 -0.000000074 17 6 -0.000000478 -0.000001548 -0.000000168 18 6 -0.000001572 -0.000001550 -0.000000245 19 6 -0.000001944 -0.000000422 -0.000000181 20 6 -0.000001303 0.000000095 0.000000023 21 6 -0.000000086 0.000000670 0.000000095 22 6 0.000000584 0.000000159 0.000000043 23 6 0.000001364 -0.000000787 0.000000084 24 6 0.000000536 -0.000000460 -0.000000026 25 6 0.000000022 -0.000000675 -0.000000017 26 6 0.000000545 -0.000001022 0.000000085 27 6 0.000000063 -0.000001117 -0.000000083 28 6 -0.000000925 -0.000001004 -0.000000113 29 6 -0.000001432 -0.000000761 -0.000000101 30 6 -0.000000989 -0.000000396 -0.000000091 31 6 -0.000001301 -0.000001343 -0.000000403 32 1 0.000001720 0.000001070 0.000000237 33 1 -0.000000674 0.000002503 0.000000113 34 1 0.000000929 -0.000001117 0.000000006 35 1 -0.000001977 -0.000002118 -0.000000356 36 1 -0.000000547 0.000001149 0.000000026 37 1 0.000001974 -0.000001058 0.000000105 38 1 0.000001321 -0.000001068 0.000000012 39 1 0.000000496 -0.000001409 -0.000000102 40 1 -0.000002211 -0.000000630 -0.000000244 41 1 -0.000001367 -0.000000270 -0.000000126 42 1 -0.000000287 0.000002197 0.000000137 43 1 0.000000958 0.000002422 0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002587 RMS 0.000001008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000076 Search for a local minimum. Step number 49 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 49 DE= -1.82D-11 DEPred=-1.94D-11 R= 9.37D-01 Trust test= 9.37D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00179 0.00197 0.00323 0.00951 0.01123 Eigenvalues --- 0.01228 0.01535 0.01567 0.01607 0.01806 Eigenvalues --- 0.01871 0.01954 0.01962 0.02056 0.02099 Eigenvalues --- 0.02110 0.02144 0.02154 0.02163 0.02196 Eigenvalues --- 0.02212 0.02217 0.02225 0.02254 0.02373 Eigenvalues --- 0.02453 0.02503 0.02540 0.02598 0.02755 Eigenvalues --- 0.02817 0.03354 0.04920 0.05139 0.05225 Eigenvalues --- 0.05530 0.05891 0.06551 0.06788 0.06979 Eigenvalues --- 0.07758 0.08225 0.09180 0.10085 0.12154 Eigenvalues --- 0.13033 0.15131 0.15835 0.15888 0.15957 Eigenvalues --- 0.15984 0.16001 0.16007 0.16015 0.16110 Eigenvalues --- 0.16717 0.17715 0.19124 0.20386 0.20783 Eigenvalues --- 0.22008 0.22435 0.22822 0.22930 0.23802 Eigenvalues --- 0.23976 0.24346 0.24530 0.24644 0.24933 Eigenvalues --- 0.25004 0.25175 0.25471 0.25981 0.27725 Eigenvalues --- 0.29006 0.30022 0.30531 0.30895 0.32369 Eigenvalues --- 0.33114 0.33455 0.34378 0.34763 0.34984 Eigenvalues --- 0.35076 0.35140 0.35246 0.35353 0.35411 Eigenvalues --- 0.35431 0.35442 0.35627 0.35670 0.35766 Eigenvalues --- 0.35982 0.36061 0.36554 0.40437 0.40797 Eigenvalues --- 0.42112 0.42545 0.44240 0.45816 0.46559 Eigenvalues --- 0.46679 0.47907 0.48430 0.49048 0.50289 Eigenvalues --- 0.50698 0.51261 0.51657 0.52466 0.53324 Eigenvalues --- 0.54899 0.56497 0.56796 0.58166 0.60617 Eigenvalues --- 0.64420 0.67992 1.28361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.37579954D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.38410 0.61590 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 0.00000 -0.00000 3.29289 R2 3.23998 0.00000 -0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 0.00000 -0.00000 2.53717 R4 2.55210 0.00000 -0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 0.00000 2.60039 R7 2.56014 -0.00000 -0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 -0.00000 -0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 -0.00000 0.00000 2.74564 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 -0.00000 0.00000 2.19177 R16 2.04131 0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86817 0.00000 -0.00000 0.00000 -0.00000 2.86817 R19 2.05287 0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 -0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 -0.00000 -0.00000 0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 -0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 -0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54457 -0.00000 0.00000 -0.00000 0.00000 2.54457 R27 2.04476 0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 -0.00000 0.00000 -0.00000 2.73731 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79148 -0.00000 -0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 0.00000 -0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 0.00000 0.00000 -0.00000 0.00000 2.78907 R37 2.64653 0.00000 0.00000 -0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 0.00000 -0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 -0.00000 -0.00000 0.00000 0.00000 2.64502 R42 2.04837 -0.00000 -0.00000 0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 -0.00000 0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 -0.00000 0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 -0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R47 2.04720 -0.00000 -0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 0.00000 0.00000 -0.00000 0.00000 1.55395 A2 1.86584 -0.00000 -0.00000 -0.00000 -0.00000 1.86584 A3 1.79405 -0.00000 -0.00000 0.00000 0.00000 1.79405 A4 1.79344 0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 -0.00000 -0.00000 0.00000 -0.00000 1.90991 A6 2.09551 0.00000 -0.00000 0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 -0.00000 0.00000 2.27751 A8 1.94977 0.00000 0.00000 -0.00000 0.00000 1.94977 A9 2.00075 0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 -0.00000 -0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 -0.00000 -0.00000 0.00000 -0.00000 2.21247 A14 2.14412 0.00000 0.00000 -0.00000 0.00000 2.14412 A15 1.92537 -0.00000 -0.00000 -0.00000 -0.00000 1.92537 A16 1.88917 -0.00000 0.00000 -0.00000 0.00000 1.88917 A17 1.90510 0.00000 0.00000 0.00000 0.00000 1.90510 A18 1.96091 0.00000 0.00000 -0.00000 0.00000 1.96091 A19 1.87636 -0.00000 -0.00000 0.00000 -0.00000 1.87636 A20 1.90636 -0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 0.00000 -0.00000 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2.12817 -0.00000 -0.00000 -0.00000 -0.00000 2.12817 A41 2.06145 0.00000 -0.00000 0.00000 -0.00000 2.06145 A42 2.11561 0.00000 0.00000 -0.00000 0.00000 2.11561 A43 2.10084 -0.00000 0.00000 -0.00000 0.00000 2.10084 A44 2.19278 0.00000 0.00000 0.00000 0.00000 2.19278 A45 2.02782 -0.00000 -0.00000 -0.00000 -0.00000 2.02782 A46 2.13211 -0.00000 0.00000 -0.00000 0.00000 2.13211 A47 1.92843 0.00000 -0.00000 0.00000 -0.00000 1.92843 A48 1.94509 -0.00000 -0.00000 -0.00000 -0.00000 1.94508 A49 1.99223 0.00000 -0.00000 0.00000 -0.00000 1.99223 A50 2.19564 0.00000 0.00000 0.00000 0.00000 2.19564 A51 2.09522 -0.00000 -0.00000 -0.00000 -0.00000 2.09522 A52 1.93193 -0.00000 -0.00000 -0.00000 -0.00000 1.93193 A53 2.10261 0.00000 -0.00000 0.00000 -0.00000 2.10260 A54 2.24859 0.00000 0.00000 -0.00000 0.00000 2.24859 A55 1.99686 0.00000 -0.00000 0.00000 -0.00000 1.99686 A56 2.07788 -0.00000 -0.00000 -0.00000 -0.00000 2.07788 A57 2.20841 0.00000 0.00000 0.00000 0.00000 2.20841 A58 2.11860 0.00000 0.00000 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3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D1 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D2 3.13354 0.00000 0.00001 -0.00000 0.00000 3.13355 D3 -0.00838 -0.00000 -0.00000 -0.00000 -0.00000 -0.00838 D4 3.12251 -0.00000 0.00000 -0.00000 0.00000 3.12251 D5 -0.85004 0.00000 -0.00000 -0.00000 -0.00000 -0.85005 D6 1.68447 0.00000 -0.00000 -0.00000 -0.00000 1.68447 D7 2.90725 -0.00000 -0.00000 -0.00000 -0.00000 2.90724 D8 -0.00806 -0.00000 -0.00000 0.00000 -0.00000 -0.00806 D9 3.13425 -0.00000 -0.00000 0.00000 -0.00000 3.13424 D10 0.00716 0.00000 0.00000 -0.00000 0.00000 0.00716 D11 -3.13135 0.00000 -0.00000 0.00000 -0.00000 -3.13135 D12 -0.00068 -0.00000 0.00000 -0.00000 0.00000 -0.00068 D13 3.11911 -0.00000 -0.00000 0.00000 -0.00000 3.11911 D14 0.00553 0.00000 -0.00000 0.00000 -0.00000 0.00553 D15 -3.13676 0.00000 0.00000 -0.00000 0.00000 -3.13676 D16 -0.00433 -0.00000 -0.00000 0.00000 -0.00000 -0.00433 D17 3.13432 -0.00000 0.00000 -0.00000 0.00000 3.13432 D18 -3.12111 0.00000 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0.00000 -0.90243 D37 2.88830 0.00000 0.00000 -0.00000 0.00000 2.88830 D38 1.58283 -0.00000 0.00000 -0.00000 0.00000 1.58283 D39 -0.03395 0.00000 -0.00000 0.00000 -0.00000 -0.03396 D40 -2.58419 0.00000 -0.00000 -0.00000 -0.00000 -2.58420 D41 2.44759 0.00000 -0.00000 0.00000 -0.00000 2.44758 D42 -0.10265 0.00000 -0.00001 0.00000 -0.00001 -0.10266 D43 0.07933 -0.00000 0.00000 -0.00000 0.00000 0.07933 D44 2.67346 -0.00000 0.00000 -0.00000 0.00000 2.67346 D45 -2.39485 -0.00000 0.00000 -0.00000 0.00000 -2.39485 D46 0.19927 -0.00000 0.00000 -0.00000 0.00000 0.19927 D47 -2.89189 -0.00000 -0.00000 -0.00000 -0.00000 -2.89189 D48 0.26652 -0.00000 -0.00000 -0.00000 -0.00000 0.26652 D49 -0.27040 -0.00000 -0.00000 -0.00000 -0.00000 -0.27040 D50 2.88801 -0.00000 -0.00000 -0.00000 -0.00000 2.88801 D51 2.28730 -0.00000 -0.00000 -0.00000 -0.00000 2.28730 D52 -0.83748 -0.00000 -0.00000 -0.00000 -0.00000 -0.83748 D53 0.05085 -0.00000 0.00000 0.00000 0.00000 0.05085 D54 3.08343 -0.00000 0.00000 0.00000 0.00000 3.08344 D55 -2.52205 0.00000 -0.00000 0.00000 0.00000 -2.52205 D56 0.51053 -0.00000 0.00000 0.00000 0.00000 0.51053 D57 1.21008 0.00000 -0.00000 0.00000 0.00000 1.21008 D58 -2.04052 0.00000 0.00000 0.00000 0.00000 -2.04052 D59 -0.22674 -0.00000 -0.00000 0.00000 -0.00000 -0.22674 D60 -2.56738 -0.00000 -0.00000 0.00000 -0.00000 -2.56738 D61 2.28238 -0.00000 -0.00000 -0.00000 -0.00000 2.28238 D62 -0.05826 -0.00000 -0.00000 -0.00000 -0.00000 -0.05827 D63 3.13135 -0.00000 -0.00000 0.00000 -0.00000 3.13135 D64 -0.20466 -0.00000 0.00000 0.00000 0.00000 -0.20466 D65 -0.02725 0.00000 0.00000 -0.00000 0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 0.00000 0.00000 2.91993 D67 -2.84012 -0.00000 0.00000 -0.00000 0.00000 -2.84012 D68 0.47926 -0.00000 0.00000 -0.00000 -0.00000 0.47926 D69 0.49219 0.00000 -0.00000 -0.00000 -0.00000 0.49219 D70 -2.47161 0.00000 -0.00000 -0.00000 -0.00000 -2.47161 D71 -0.25770 0.00000 0.00000 0.00000 0.00000 -0.25770 D72 2.69418 0.00000 0.00000 0.00000 0.00000 2.69418 D73 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 D74 -0.25339 -0.00000 -0.00000 -0.00000 -0.00000 -0.25339 D75 -0.06644 -0.00000 -0.00002 0.00000 -0.00002 -0.06646 D76 3.05895 0.00000 -0.00002 -0.00000 -0.00002 3.05893 D77 1.26688 -0.00000 -0.00002 -0.00000 -0.00002 1.26685 D78 -1.89093 -0.00000 -0.00002 -0.00000 -0.00002 -1.89094 D79 -2.68229 -0.00000 -0.00002 -0.00000 -0.00002 -2.68232 D80 0.44309 -0.00000 -0.00002 -0.00000 -0.00002 0.44307 D81 0.00812 0.00000 0.00000 0.00000 0.00000 0.00812 D82 3.13974 -0.00000 -0.00000 0.00000 0.00000 3.13974 D83 -3.12163 0.00000 -0.00000 0.00000 -0.00000 -3.12163 D84 0.00999 -0.00000 -0.00000 0.00000 -0.00000 0.00999 D85 -2.95338 -0.00000 -0.00002 0.00000 -0.00002 -2.95340 D86 0.18861 -0.00000 -0.00002 0.00000 -0.00001 0.18860 D87 0.19860 -0.00000 -0.00002 0.00000 -0.00001 0.19859 D88 -2.94259 -0.00000 -0.00001 0.00000 -0.00001 -2.94260 D89 -3.13238 0.00000 0.00000 -0.00000 0.00000 -3.13238 D90 0.02164 0.00000 -0.00000 -0.00000 -0.00000 0.02164 D91 0.00882 0.00000 -0.00000 -0.00000 -0.00000 0.00882 D92 -3.12035 -0.00000 -0.00000 0.00000 -0.00000 -3.12035 D93 3.13435 -0.00000 -0.00000 0.00000 0.00000 3.13435 D94 -0.00620 -0.00000 -0.00000 0.00000 -0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13578 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D99 3.12459 0.00000 0.00000 -0.00000 0.00000 3.12459 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 -0.00000 -0.00000 0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 0.00000 -0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 -0.00000 0.00000 0.00326 D106 -3.14004 0.00000 -0.00000 0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 -0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.061366D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702861 5.253432 7.299981 2 9 0 -1.095073 8.018778 3.886619 3 9 0 3.921155 9.708286 4.018132 4 8 0 3.114585 5.637904 4.848977 5 1 0 3.291237 5.419319 3.912290 6 7 0 5.239012 7.464263 0.932078 7 7 0 4.373488 6.037462 2.444576 8 7 0 4.968086 7.082782 3.068155 9 7 0 2.058779 7.509279 8.470580 10 7 0 -0.511678 9.399486 15.388707 11 6 0 4.559896 6.315717 1.166698 12 6 0 5.473099 7.920336 2.151348 13 6 0 4.956311 7.167507 4.518564 14 6 0 3.554939 6.926150 5.049151 15 6 0 2.442632 8.032177 4.944381 16 6 0 1.083252 7.559968 4.602628 17 6 0 0.139093 8.436388 4.210732 18 6 0 0.379446 9.855990 4.369431 19 6 0 1.668207 10.259578 4.336093 20 6 0 2.682302 9.397539 4.456961 21 6 0 3.103866 7.548840 6.300878 22 6 0 2.323002 6.880690 7.361964 23 6 0 1.047560 5.474341 8.868859 24 6 0 1.335545 6.724879 9.341056 25 6 0 0.939864 7.282836 10.648891 26 6 0 0.403895 6.470872 11.656265 27 6 0 0.026702 7.010257 12.875441 28 6 0 0.187889 8.381318 13.106361 29 6 0 0.728850 9.202111 12.110863 30 6 0 1.100466 8.651709 10.894271 31 6 0 -0.198991 8.944580 14.368658 32 1 0 4.193093 5.666402 0.385221 33 1 0 5.989596 8.831726 2.412222 34 1 0 0.852060 6.506216 4.686073 35 1 0 -0.453325 10.488416 4.671797 36 1 0 3.744866 8.323851 6.708297 37 1 0 0.485845 4.683659 9.344119 38 1 0 0.287533 5.404395 11.498609 39 1 0 -0.386053 6.374498 13.650294 40 1 0 0.854287 10.263548 12.292014 41 1 0 1.519890 9.281023 10.118608 42 1 0 5.344808 8.140567 4.805516 43 1 0 5.602120 6.386925 4.928642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208321 0.000000 3 F 5.961298 5.294740 0.000000 4 O 2.854506 4.931117 4.231887 0.000000 5 H 3.745250 5.098780 4.336270 0.977940 0.000000 6 N 7.611985 7.011235 4.036845 4.815690 4.105762 7 N 5.596597 5.992517 4.019408 2.743287 1.925501 8 N 5.649474 6.189335 2.981912 2.948637 2.508285 9 N 2.566286 5.587402 5.303618 4.211031 5.163805 10 N 9.355290 11.599342 12.208003 11.763724 12.728394 11 C 6.848960 6.502081 4.477521 4.013419 3.154569 12 C 6.916321 6.794243 3.014994 4.248445 3.757196 13 C 4.688805 6.143555 2.788825 2.416777 2.489216 14 C 3.360716 4.916089 2.989548 1.376066 1.905919 15 C 3.717195 3.692478 2.419361 2.488607 2.934683 16 C 3.602739 2.338435 3.607021 2.807370 3.151846 17 C 4.703194 1.342615 3.994847 4.134298 4.373532 18 C 5.614542 2.404717 3.562152 5.050069 5.326495 19 C 5.817845 3.585935 2.341109 4.869797 5.122688 20 C 5.120126 4.061383 1.350515 3.804655 4.061244 21 C 2.868783 4.866270 3.246860 2.399960 3.205513 22 C 1.742523 5.005647 4.661609 2.913113 3.869539 23 C 1.714526 5.990638 7.050772 4.523140 5.441018 24 C 2.542846 6.110071 6.627188 4.952300 5.916140 25 C 3.989467 7.100064 7.664064 6.408918 7.374513 26 C 4.706027 8.062897 9.010718 7.374337 8.331365 27 C 6.081258 9.114517 10.044801 8.708760 9.670901 28 C 6.767042 9.315635 9.914333 9.180210 10.145695 29 C 6.299631 8.506772 8.714317 8.433878 9.385730 30 C 4.982980 7.370766 7.506925 7.048779 7.999742 31 C 8.198037 10.560929 11.166567 10.608403 11.573451 32 H 7.361093 6.764477 5.441399 4.592287 3.648919 33 H 7.420947 7.281982 2.761477 4.940036 4.601724 34 H 3.020901 2.591968 4.485393 2.428894 2.780228 35 H 6.241918 2.669730 4.491319 6.024022 6.347782 36 H 3.734615 5.610699 3.030631 3.326956 4.057060 37 H 2.446277 6.588371 8.087915 5.294069 6.157612 38 H 4.433331 8.166332 9.363985 7.229409 8.159331 39 H 6.778409 9.926516 11.065474 9.500538 10.452920 40 H 7.123323 8.915698 8.841443 9.050102 9.981235 41 H 4.919312 6.875244 6.569964 6.601847 7.521224 42 H 5.274626 6.506249 2.259315 3.352478 3.524230 43 H 4.702369 6.971452 3.832246 2.599079 2.703592 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181987 6.620940 6.150785 0.000000 10 N 15.678317 14.237928 13.681774 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811970 15.410907 12 C 1.322655 2.200078 1.340549 7.194390 14.602504 13 C 3.609829 2.432717 1.452929 4.912325 12.370960 14 C 4.480620 2.871167 2.438414 3.779512 11.382495 15 C 4.923498 3.735788 3.286258 3.585366 10.939901 16 C 5.545487 4.219107 4.204075 3.989395 11.057447 17 C 6.140339 5.177282 5.143627 4.763510 11.238247 18 C 6.414914 5.851375 5.517211 5.014642 11.064671 19 C 5.670251 5.359351 4.752778 4.981031 11.298316 20 C 4.764359 4.266137 3.537187 4.479224 11.388792 21 C 5.778409 4.332121 3.760721 2.408605 9.954179 22 C 7.084285 5.394092 5.047187 1.301525 8.877407 23 C 9.193505 7.256053 7.183715 2.306981 7.768295 24 C 9.300250 7.567237 7.257598 1.376982 6.865846 25 C 10.626949 8.980619 8.586859 2.459327 5.390087 26 C 11.805650 10.039957 9.744840 3.737047 4.831788 27 C 13.039103 11.342126 10.982048 4.876593 3.509242 28 C 13.212418 11.691302 11.193839 5.074558 2.595220 29 C 12.178953 10.804420 10.209468 4.229191 3.510289 30 C 10.852782 9.431029 8.869504 2.845661 4.833025 31 C 14.570685 13.097428 12.564487 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562974 16.160921 33 H 2.150385 3.228120 2.128975 7.341927 14.525085 34 H 5.852835 4.200535 4.460018 4.096925 11.170370 35 H 7.452093 6.933226 6.600129 5.442120 10.772248 36 H 6.027940 4.878735 4.035734 2.571392 9.727522 37 H 10.054192 8.034316 8.076756 3.349824 7.731179 38 H 11.849547 9.953457 9.787599 4.091064 5.633148 39 H 13.949263 12.179283 11.880662 5.839038 3.491191 40 H 12.494397 11.279034 10.588682 4.862114 3.493132 41 H 10.075952 8.806502 8.150534 2.479007 5.649358 42 H 3.933459 3.307651 2.068636 4.962782 12.160890 43 H 4.155120 2.793250 2.085096 5.134226 12.484671 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056601 3.614555 1.517768 0.000000 15 C 4.658318 4.122775 2.692128 1.572100 0.000000 16 C 5.043890 5.040773 3.893800 2.590433 1.479084 17 C 5.771212 5.740992 4.991033 3.827763 2.451106 18 C 6.345644 5.883192 5.310167 4.373755 2.813112 19 C 5.827604 4.972159 4.517281 3.896146 2.435377 20 C 4.883525 3.909799 3.185586 2.686996 1.469433 21 C 5.477264 4.792690 2.598771 1.469024 1.584592 22 C 6.610916 6.176933 3.886065 2.620847 2.680474 23 C 8.506921 8.407927 6.088531 4.794253 4.887768 24 C 8.796817 8.380954 6.046677 4.835977 4.718626 25 C 10.195683 9.652196 7.329807 6.190552 5.946534 26 C 11.283946 10.869279 8.494502 7.334188 7.186342 27 C 12.574851 12.062241 9.703770 8.585239 8.353607 28 C 12.881642 12.172028 9.897547 8.852862 8.474885 29 C 11.949181 11.105980 8.924912 7.939431 7.460849 30 C 10.585377 9.802731 7.597371 6.570192 6.130777 31 C 14.277593 13.508677 11.258751 10.247890 9.829936 32 H 1.080213 3.136533 4.463221 4.873033 5.426503 33 H 3.150503 1.079563 2.876452 4.063517 4.430807 34 H 5.115696 5.456975 4.160558 2.759298 2.219280 35 H 7.404696 6.933268 6.349494 5.375715 3.807096 36 H 5.950311 4.890338 2.756749 2.177707 2.211851 37 H 9.280718 9.331920 7.031397 5.735403 5.865091 38 H 11.217485 10.981409 8.580622 7.388314 7.382926 39 H 13.427808 12.997886 10.609345 9.477098 9.302811 40 H 12.372937 11.386711 9.318723 8.419668 7.841529 41 H 9.908147 8.997587 6.901915 5.948634 5.402194 42 H 4.145740 2.666378 1.086333 2.176649 2.907517 43 H 3.904295 3.175115 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775087 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639519 3.734479 4.059051 3.642746 2.644889 22 C 3.100376 4.137622 4.645974 4.582743 3.860397 23 C 4.748877 5.594388 6.315859 6.620397 6.126068 24 C 4.818063 5.539043 5.952734 6.136320 5.728111 25 C 6.054309 6.589523 6.809318 7.017329 6.771120 26 C 7.169480 7.705150 8.034773 8.338927 8.098549 27 C 8.358104 8.782008 8.976348 9.282946 9.144514 28 C 8.590097 8.895933 8.862578 9.090479 9.059079 29 C 7.693883 7.959034 7.776851 7.902385 7.901670 30 C 6.385685 6.755761 6.674107 6.776229 6.670640 31 C 9.946690 10.176248 10.057325 10.289218 10.331929 32 H 5.571644 6.224329 6.926072 6.563665 5.725639 33 H 5.521544 6.133458 6.029391 4.941097 3.929287 34 H 1.082038 2.111833 3.397737 3.856982 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478727 4.387720 4.375362 3.699581 2.711155 37 H 5.577794 6.368271 7.177176 7.587436 7.136484 38 H 7.268715 7.894819 8.405374 8.762459 8.441855 39 H 9.242535 9.676389 9.941891 10.298940 10.152387 40 H 8.154044 8.316077 7.947257 7.997448 8.091951 41 H 5.794715 6.125603 5.889332 5.866605 5.780919 42 H 4.305708 5.247928 5.271401 4.269421 2.964862 43 H 4.680008 5.878805 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093605 4.721435 3.029358 2.508522 1.400482 27 C 7.279003 5.973961 4.410656 3.779733 2.421918 28 C 7.450539 6.309412 5.210179 4.270646 2.794867 29 C 6.490757 5.521083 4.950599 3.765181 2.421881 30 C 5.131198 4.136218 3.768389 2.486044 1.399935 31 C 8.828704 7.727474 6.621498 5.706019 4.230254 32 H 6.302776 7.324389 9.050048 9.460070 10.887575 33 H 5.009479 6.461454 8.796812 8.608585 9.784763 34 H 2.960624 3.076409 4.312619 4.685130 6.013821 35 H 4.893733 5.287785 6.708869 6.258295 6.924043 36 H 1.085133 2.128777 4.479195 3.910622 4.947730 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288622 4.840910 2.738269 2.738072 2.162428 39 H 8.220251 6.865734 5.072243 4.653621 3.404636 40 H 6.951543 6.156805 5.889978 4.632703 3.404676 41 H 4.481573 3.742416 4.034327 2.678142 2.147181 42 H 2.758273 4.153797 6.487361 6.216872 7.367786 43 H 3.078043 4.113086 6.091152 6.147136 7.433744 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399684 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435387 2.454556 3.720984 32 H 11.918121 13.235193 13.610283 12.727643 11.354142 33 H 11.055588 12.180016 12.174862 11.039759 9.791892 34 H 6.984674 8.246273 8.652073 7.900034 6.573171 35 H 8.102979 8.923440 8.717389 7.641454 6.671353 36 H 6.251241 7.320105 7.320560 6.249433 4.962129 37 H 2.923502 4.253717 5.283552 5.303804 4.304202 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407089 3.871833 40 H 3.871876 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145006 1.083332 42 H 8.610068 9.730547 9.775265 8.706437 7.439667 43 H 8.502324 9.727561 10.008326 9.124601 7.809153 31 32 33 34 35 31 C 0.000000 32 H 15.019099 0.000000 33 H 13.463569 4.165985 0.000000 34 H 10.040058 5.510455 6.080516 0.000000 35 H 9.822282 7.950833 7.025776 4.190722 0.000000 36 H 8.638312 6.873444 4.873706 3.970077 5.143683 37 H 6.623477 9.745323 9.774913 5.015298 7.510515 38 H 4.583317 11.782590 11.261551 6.924113 8.544091 39 H 2.675138 14.051054 13.152229 9.050277 9.876348 40 H 2.676101 13.192918 11.226389 8.483389 7.734864 41 H 4.596811 10.721489 8.920119 6.136611 5.917696 42 H 11.083042 5.194897 2.573190 4.782276 6.256886 43 H 11.371385 4.811152 3.529809 4.757745 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589648 2.280486 0.000000 39 H 8.309981 4.707684 2.454499 0.000000 40 H 6.579952 6.321471 4.956013 4.302101 0.000000 41 H 4.182931 4.775442 4.295504 4.955130 2.476303 42 H 2.492786 7.493908 8.823840 10.686059 8.984402 43 H 3.219976 6.969492 8.507330 10.579489 9.580677 41 42 43 41 H 0.000000 42 H 6.645268 0.000000 43 H 7.209449 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251288 0.0642732 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1502234144 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1160976480 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000002 -0.000007 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1874 1313. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1806. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2527 1769. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001720 -0.000000356 0.000000165 2 9 -0.000000071 -0.000002565 -0.000000153 3 9 -0.000001586 0.000001038 -0.000000002 4 8 0.000001540 0.000000542 0.000000133 5 1 0.000001744 0.000000653 0.000000251 6 7 0.000000401 0.000001891 0.000000123 7 7 0.000001371 0.000001403 0.000000245 8 7 0.000000535 0.000001787 0.000000140 9 7 -0.000000084 0.000000087 0.000000071 10 7 -0.000001860 -0.000001345 -0.000000177 11 6 0.000001207 0.000001374 0.000000240 12 6 0.000000058 0.000002058 0.000000222 13 6 0.000000511 0.000001915 0.000000138 14 6 0.000000569 0.000000730 0.000000092 15 6 -0.000000056 0.000000294 0.000000016 16 6 0.000000129 -0.000000988 -0.000000059 17 6 -0.000000722 -0.000001739 -0.000000211 18 6 -0.000001450 -0.000001401 -0.000000246 19 6 -0.000001631 -0.000000708 -0.000000149 20 6 -0.000001198 0.000000408 -0.000000273 21 6 0.000000067 0.000000689 0.000000030 22 6 0.000000513 0.000000093 0.000000029 23 6 0.000001498 -0.000000650 0.000000103 24 6 0.000000475 -0.000000526 -0.000000003 25 6 0.000000062 -0.000000640 -0.000000061 26 6 0.000000617 -0.000000984 0.000000004 27 6 0.000000138 -0.000001032 -0.000000004 28 6 -0.000000972 -0.000001009 -0.000000040 29 6 -0.000001556 -0.000000761 -0.000000098 30 6 -0.000001016 -0.000000519 -0.000000116 31 6 -0.000001241 -0.000001412 -0.000000550 32 1 0.000001721 0.000001077 0.000000224 33 1 -0.000000669 0.000002519 0.000000116 34 1 0.000000894 -0.000001189 0.000000016 35 1 -0.000002075 -0.000002052 -0.000000305 36 1 -0.000000528 0.000001155 0.000000054 37 1 0.000002021 -0.000001054 0.000000094 38 1 0.000001412 -0.000001093 0.000000056 39 1 0.000000575 -0.000001426 -0.000000075 40 1 -0.000002301 -0.000000617 -0.000000281 41 1 -0.000001439 -0.000000253 -0.000000161 42 1 -0.000000306 0.000002202 0.000000134 43 1 0.000000983 0.000002403 0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002565 RMS 0.000001015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000083 Search for a local minimum. Step number 50 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 50 DE= 1.23D-11 DEPred=-3.06D-11 R=-4.01D-01 Trust test=-4.01D-01 RLast= 6.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00184 0.00244 0.00497 0.00939 0.01129 Eigenvalues --- 0.01218 0.01545 0.01573 0.01597 0.01807 Eigenvalues --- 0.01872 0.01924 0.01954 0.02043 0.02099 Eigenvalues --- 0.02112 0.02138 0.02154 0.02163 0.02196 Eigenvalues --- 0.02212 0.02218 0.02231 0.02245 0.02369 Eigenvalues --- 0.02468 0.02514 0.02551 0.02583 0.02757 Eigenvalues --- 0.02866 0.03366 0.04758 0.05126 0.05245 Eigenvalues --- 0.05448 0.05841 0.06515 0.06687 0.06944 Eigenvalues --- 0.07698 0.08214 0.09137 0.09926 0.12104 Eigenvalues --- 0.13028 0.14814 0.15814 0.15859 0.15950 Eigenvalues --- 0.15984 0.16000 0.16007 0.16009 0.16108 Eigenvalues --- 0.16631 0.17664 0.19118 0.20506 0.20773 Eigenvalues --- 0.22002 0.22191 0.22795 0.22939 0.23801 Eigenvalues --- 0.23968 0.24340 0.24523 0.24576 0.24930 Eigenvalues --- 0.25006 0.25133 0.25517 0.25982 0.27675 Eigenvalues --- 0.28976 0.29745 0.30419 0.30771 0.32327 Eigenvalues --- 0.33132 0.33436 0.34333 0.34738 0.34974 Eigenvalues --- 0.35083 0.35150 0.35245 0.35356 0.35409 Eigenvalues --- 0.35434 0.35442 0.35623 0.35684 0.35772 Eigenvalues --- 0.35982 0.36060 0.36522 0.40394 0.40631 Eigenvalues --- 0.42118 0.42543 0.44009 0.45806 0.46434 Eigenvalues --- 0.46615 0.47792 0.48289 0.48939 0.50251 Eigenvalues --- 0.50464 0.51252 0.51495 0.52439 0.53327 Eigenvalues --- 0.54958 0.56451 0.56825 0.58122 0.60614 Eigenvalues --- 0.64408 0.67939 1.28330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.54320600D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83888775D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73731 0.00000 0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79148 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 -0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86584 -0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 -0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 -0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 -0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 -0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 -0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 -0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90510 0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 -0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 -0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 -0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 -0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 0.00000 0.00000 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2.19278 -0.00000 0.00000 -0.00000 -0.00000 2.19278 A45 2.02782 0.00000 0.00000 0.00000 0.00000 2.02782 A46 2.13211 0.00000 0.00000 -0.00000 -0.00000 2.13210 A47 1.92843 -0.00000 0.00000 0.00000 0.00000 1.92843 A48 1.94508 0.00000 0.00000 0.00000 0.00000 1.94509 A49 1.99223 -0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19564 -0.00000 0.00000 -0.00000 -0.00000 2.19564 A51 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A52 1.93193 0.00000 0.00000 -0.00000 -0.00000 1.93193 A53 2.10260 -0.00000 0.00000 0.00000 0.00000 2.10260 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99686 0.00000 0.00000 0.00000 0.00000 1.99686 A56 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A57 2.20841 -0.00000 0.00000 -0.00000 -0.00000 2.20841 A58 2.11860 -0.00000 0.00000 -0.00000 -0.00000 2.11860 A59 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A60 2.07686 -0.00000 0.00000 0.00000 0.00000 2.07686 A61 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A62 2.10217 -0.00000 0.00000 -0.00000 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1.21681 D23 2.27332 0.00000 0.00000 0.00003 0.00003 2.27335 D24 0.12136 0.00000 0.00000 0.00003 0.00003 0.12139 D25 -1.95184 0.00000 0.00000 0.00003 0.00003 -1.95181 D26 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00409 D27 -3.13128 0.00000 0.00000 0.00000 0.00000 -3.13127 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D30 1.17320 0.00000 0.00000 0.00000 0.00000 1.17320 D31 -1.31926 0.00000 0.00000 0.00000 0.00000 -1.31925 D32 -2.62473 0.00000 0.00000 0.00000 0.00000 -2.62473 D33 -3.00036 0.00000 0.00000 0.00000 0.00000 -3.00036 D34 0.79037 0.00000 0.00000 0.00000 0.00000 0.79037 D35 -0.51510 0.00000 0.00000 0.00000 0.00000 -0.51510 D36 -0.90243 0.00000 0.00000 0.00000 0.00000 -0.90243 D37 2.88830 0.00000 0.00000 0.00000 0.00000 2.88830 D38 1.58283 0.00000 0.00000 0.00000 0.00000 1.58283 D39 -0.03396 0.00000 0.00000 0.00000 0.00000 -0.03395 D40 -2.58420 -0.00000 0.00000 0.00001 0.00001 -2.58419 D41 2.44758 -0.00000 0.00000 0.00001 0.00001 2.44759 D42 -0.10266 -0.00000 0.00000 0.00001 0.00001 -0.10265 D43 0.07933 0.00000 0.00000 -0.00001 -0.00001 0.07933 D44 2.67346 0.00000 0.00000 -0.00000 -0.00000 2.67346 D45 -2.39485 0.00000 0.00000 -0.00000 -0.00000 -2.39485 D46 0.19927 0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89189 -0.00000 0.00000 0.00000 0.00000 -2.89189 D48 0.26652 -0.00000 0.00000 0.00001 0.00001 0.26652 D49 -0.27040 -0.00000 0.00000 -0.00000 -0.00000 -0.27040 D50 2.88801 0.00000 0.00000 0.00000 0.00000 2.88801 D51 2.28730 -0.00000 0.00000 0.00000 0.00000 2.28730 D52 -0.83748 0.00000 0.00000 0.00001 0.00001 -0.83748 D53 0.05085 -0.00000 0.00000 -0.00000 -0.00000 0.05085 D54 3.08344 0.00000 0.00000 -0.00000 -0.00000 3.08343 D55 -2.52205 0.00000 0.00000 0.00000 0.00000 -2.52205 D56 0.51053 0.00000 0.00000 0.00000 0.00000 0.51054 D57 1.21008 0.00000 0.00000 0.00000 0.00000 1.21008 D58 -2.04052 0.00000 0.00000 0.00000 0.00000 -2.04052 D59 -0.22674 0.00000 0.00000 0.00000 0.00000 -0.22674 D60 -2.56738 0.00000 0.00000 0.00000 0.00000 -2.56738 D61 2.28238 0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 0.00000 0.00000 0.00000 0.00000 -0.05826 D63 3.13135 0.00000 0.00000 0.00000 0.00000 3.13135 D64 -0.20466 0.00000 0.00000 0.00000 0.00000 -0.20466 D65 -0.02725 0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 -0.00000 0.00000 -0.00000 -0.00000 -2.84012 D68 0.47926 -0.00000 0.00000 0.00000 0.00000 0.47926 D69 0.49219 -0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47161 -0.00000 0.00000 0.00000 0.00000 -2.47161 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 0.00000 -0.00000 -0.00000 2.69418 D73 2.77576 0.00000 0.00000 -0.00000 -0.00000 2.77576 D74 -0.25339 -0.00000 0.00000 0.00000 0.00000 -0.25339 D75 -0.06646 0.00000 0.00000 0.00005 0.00005 -0.06641 D76 3.05893 0.00000 0.00000 0.00004 0.00004 3.05897 D77 1.26685 0.00000 0.00000 0.00004 0.00004 1.26690 D78 -1.89094 0.00000 0.00000 0.00004 0.00004 -1.89090 D79 -2.68232 0.00000 0.00000 0.00004 0.00004 -2.68227 D80 0.44307 0.00000 0.00000 0.00004 0.00004 0.44311 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13973 D83 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12162 D84 0.00999 -0.00000 0.00000 0.00000 0.00000 0.00999 D85 -2.95340 0.00000 0.00000 0.00002 0.00002 -2.95338 D86 0.18860 0.00000 0.00000 0.00002 0.00002 0.18862 D87 0.19859 0.00000 0.00000 0.00002 0.00002 0.19861 D88 -2.94260 0.00000 0.00000 0.00002 0.00002 -2.94258 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13238 D90 0.02164 0.00000 0.00000 0.00000 0.00000 0.02164 D91 0.00882 0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12035 0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 0.00000 0.00000 0.00000 0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 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 0.000053 0.000004 NO Predicted change in Energy=-4.716447D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702936 5.253399 7.300007 2 9 0 -1.095073 8.018820 3.886710 3 9 0 3.921177 9.708269 4.018128 4 8 0 3.114580 5.637895 4.848966 5 1 0 3.291204 5.419323 3.912272 6 7 0 5.238989 7.464271 0.932055 7 7 0 4.373428 6.037483 2.444543 8 7 0 4.968068 7.082774 3.068130 9 7 0 2.058800 7.509268 8.470581 10 7 0 -0.511786 9.399518 15.388649 11 6 0 4.559835 6.315746 1.166667 12 6 0 5.473105 7.920320 2.151328 13 6 0 4.956316 7.167482 4.518540 14 6 0 3.554950 6.926135 5.049145 15 6 0 2.442653 8.032175 4.944403 16 6 0 1.083261 7.559982 4.602674 17 6 0 0.139105 8.436416 4.210799 18 6 0 0.379478 9.856014 4.369498 19 6 0 1.668243 10.259585 4.336135 20 6 0 2.682331 9.397536 4.456981 21 6 0 3.103903 7.548820 6.300885 22 6 0 2.323044 6.880670 7.361974 23 6 0 1.047624 5.474314 8.868880 24 6 0 1.335578 6.724864 9.341063 25 6 0 0.939872 7.282830 10.648886 26 6 0 0.403930 6.470866 11.656273 27 6 0 0.026710 7.010260 12.875436 28 6 0 0.187839 8.381332 13.106329 29 6 0 0.728773 9.202127 12.110818 30 6 0 1.100419 8.651715 10.894239 31 6 0 -0.199072 8.944605 14.368611 32 1 0 4.193001 5.666454 0.385185 33 1 0 5.989634 8.831690 2.412208 34 1 0 0.852057 6.506233 4.686124 35 1 0 -0.453279 10.488450 4.671883 36 1 0 3.744918 8.323822 6.708300 37 1 0 0.485920 4.683626 9.344146 38 1 0 0.287613 5.404381 11.498637 39 1 0 -0.386023 6.374500 13.650300 40 1 0 0.854165 10.263572 12.291948 41 1 0 1.519822 9.281031 10.118565 42 1 0 5.344828 8.140535 4.805497 43 1 0 5.602123 6.386889 4.928600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208359 0.000000 3 F 5.961308 5.294741 0.000000 4 O 2.854501 4.931118 4.231884 0.000000 5 H 3.745247 5.098771 4.336258 0.977940 0.000000 6 N 7.611993 7.011266 4.036831 4.815699 4.105773 7 N 5.596592 5.992499 4.019375 2.743286 1.925502 8 N 5.649467 6.189340 2.981896 2.948639 2.508289 9 N 2.566286 5.587345 5.303620 4.211033 5.163804 10 N 9.355289 11.599188 12.207999 11.763726 12.728390 11 C 6.848964 6.502083 4.477492 4.013424 3.154575 12 C 6.916324 6.794278 3.014994 4.248453 3.757206 13 C 4.688790 6.143557 2.788822 2.416777 2.489220 14 C 3.360711 4.916089 2.989547 1.376067 1.905919 15 C 3.717210 3.692479 2.419361 2.488609 2.934677 16 C 3.602766 2.338435 3.607021 2.807372 3.151839 17 C 4.703229 1.342615 3.994847 4.134299 4.373522 18 C 5.614578 2.404717 3.562152 5.050069 5.326484 19 C 5.817872 3.585934 2.341109 4.869796 5.122675 20 C 5.120145 4.061385 1.350514 3.804654 4.061233 21 C 2.868782 4.866266 3.246866 2.399962 3.205513 22 C 1.742522 5.005634 4.661615 2.913113 3.869537 23 C 1.714526 5.990632 7.050779 4.523138 5.441015 24 C 2.542846 6.110020 6.627191 4.952300 5.916137 25 C 3.989467 7.099979 7.664064 6.408918 7.374510 26 C 4.706027 8.062833 9.010719 7.374340 8.331365 27 C 6.081258 9.114427 10.044801 8.708762 9.670900 28 C 6.767042 9.315505 9.914331 9.180212 10.145691 29 C 6.299630 8.506619 8.714313 8.433878 9.385724 30 C 4.982979 7.370631 7.506923 7.048778 7.999735 31 C 8.198036 10.560784 11.166563 10.608405 11.573447 32 H 7.361100 6.764468 5.441363 4.592292 3.648925 33 H 7.420952 7.282032 2.761500 4.940046 4.601735 34 H 3.020923 2.591967 4.485394 2.428897 2.780227 35 H 6.241959 2.669732 4.491319 6.024023 6.347772 36 H 3.734608 5.610695 3.030641 3.326958 4.057061 37 H 2.446277 6.588373 8.087923 5.294065 6.157607 38 H 4.433332 8.166306 9.363987 7.229412 8.159334 39 H 6.778410 9.926440 11.065474 9.500541 10.452921 40 H 7.123322 8.915518 8.841437 9.050101 9.981226 41 H 4.919310 6.875090 6.569960 6.601845 7.521214 42 H 5.274610 6.506252 2.259319 3.352477 3.524233 43 H 4.702343 6.971454 3.832245 2.599077 2.703600 6 7 8 9 10 6 N 0.000000 7 N 2.252230 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181992 6.620935 6.150789 0.000000 10 N 15.678319 14.237924 13.681787 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410898 12 C 1.322655 2.200077 1.340549 7.194400 14.602521 13 C 3.609828 2.432718 1.452929 4.912336 12.370990 14 C 4.480626 2.871160 2.438414 3.779514 11.382500 15 C 4.923509 3.735771 3.286257 3.585345 10.939863 16 C 5.545510 4.219091 4.204079 3.989354 11.057365 17 C 6.140362 5.177261 5.143629 4.763462 11.238130 18 C 6.414928 5.851347 5.517207 5.014601 11.064558 19 C 5.670253 5.359318 4.752769 4.981006 11.298244 20 C 4.764359 4.266108 3.537178 4.479211 11.388756 21 C 5.778415 4.332113 3.760720 2.408606 9.954182 22 C 7.084291 5.394086 5.047187 1.301525 8.877407 23 C 9.193512 7.256048 7.183713 2.306981 7.768293 24 C 9.300255 7.567232 7.257601 1.376982 6.865845 25 C 10.626953 8.980614 8.586865 2.459327 5.390087 26 C 11.805655 10.039955 9.744844 3.737046 4.831788 27 C 13.039107 11.342124 10.982055 4.876592 3.509241 28 C 13.212420 11.691298 11.193850 5.074559 2.595220 29 C 12.178954 10.804413 10.209480 4.229193 3.510289 30 C 10.852783 9.431021 8.869514 2.845664 4.833025 31 C 14.570688 13.097424 12.564499 6.476492 1.159833 32 H 2.150652 2.100279 3.131275 8.562966 16.160901 33 H 2.150385 3.228120 2.128976 7.341943 14.525113 34 H 5.852866 4.200531 4.460028 4.096880 11.170283 35 H 7.452106 6.933199 6.600125 5.442074 10.772106 36 H 6.027941 4.878728 4.035732 2.571405 9.727544 37 H 10.054199 8.034311 8.076753 3.349824 7.731176 38 H 11.849554 9.953458 9.787600 4.091061 5.633148 39 H 13.949269 12.179283 11.880668 5.839037 3.491190 40 H 12.494396 11.279025 10.588696 4.862117 3.493132 41 H 10.075951 8.806491 8.150544 2.479011 5.649359 42 H 3.933457 3.307650 2.068635 4.962793 12.160924 43 H 4.155115 2.793262 2.085097 5.134248 12.484729 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537228 0.000000 14 C 4.056601 3.614563 1.517768 0.000000 15 C 4.658313 4.122792 2.692128 1.572100 0.000000 16 C 5.043891 5.040801 3.893802 2.590433 1.479085 17 C 5.771207 5.741022 4.991034 3.827763 2.451106 18 C 6.345629 5.883216 5.310166 4.373755 2.813112 19 C 5.827581 4.972175 4.517278 3.896144 2.435376 20 C 4.883505 3.909811 3.185584 2.686996 1.469434 21 C 5.477263 4.792698 2.598770 1.469024 1.584590 22 C 6.610916 6.176940 3.886065 2.620847 2.680470 23 C 8.506922 8.407933 6.088526 4.794251 4.887769 24 C 8.796815 8.380962 6.046684 4.835977 4.718611 25 C 10.195679 9.652206 7.329821 6.190554 5.946511 26 C 11.283946 10.869288 8.494511 7.334189 7.186326 27 C 12.574850 12.062252 9.703785 8.585242 8.353584 28 C 12.881635 12.172042 9.897571 8.852866 8.474852 29 C 11.949170 11.105996 8.924942 7.939435 7.460809 30 C 10.585366 9.802745 7.597396 6.570195 6.130740 31 C 14.277585 13.508692 11.258779 10.247895 9.829900 32 H 1.080214 3.136533 4.463223 4.873031 5.426492 33 H 3.150503 1.079563 2.876451 4.063529 4.430836 34 H 5.115709 5.457006 4.160563 2.759299 2.219280 35 H 7.404682 6.933291 6.349493 5.375715 3.807095 36 H 5.950307 4.890341 2.756748 2.177707 2.211850 37 H 9.280720 9.331925 7.031391 5.735400 5.865094 38 H 11.217490 10.981415 8.580622 7.388313 7.382919 39 H 13.427809 12.997896 10.609357 9.477100 9.302792 40 H 12.372922 11.386729 9.318760 8.419674 7.841482 41 H 9.908132 8.997602 6.901946 5.948638 5.402148 42 H 4.145739 2.666376 1.086333 2.176648 2.907517 43 H 3.904300 3.175105 1.092950 2.120433 3.562228 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448525 0.000000 19 C 2.775086 2.382838 1.350888 0.000000 20 C 2.440257 2.729900 2.349678 1.336453 0.000000 21 C 2.639515 3.734476 4.059051 3.642748 2.644893 22 C 3.100365 4.137612 4.645969 4.582743 3.860400 23 C 4.748873 5.594387 6.315865 6.620406 6.126075 24 C 4.818030 5.539003 5.952704 6.136304 5.728104 25 C 6.054258 6.589457 6.809260 7.017294 6.771102 26 C 7.169443 7.705102 8.034732 8.338903 8.098538 27 C 8.358055 8.781941 8.976288 9.282909 9.144495 28 C 8.590025 8.895833 8.862484 9.090420 9.059049 29 C 7.693797 7.958914 7.776735 7.902311 7.901632 30 C 6.385606 6.755653 6.674005 6.776165 6.670606 31 C 9.946612 10.176137 10.057219 10.289151 10.331895 32 H 5.571638 6.224313 6.926046 6.563631 5.725611 33 H 5.521583 6.133503 6.029434 4.941134 3.929317 34 H 1.082038 2.111833 3.397736 3.856981 3.429583 35 H 3.307819 2.185031 1.088529 2.160083 3.326909 36 H 3.478724 4.387718 4.375362 3.699585 2.711161 37 H 5.577795 6.368277 7.177189 7.587449 7.136494 38 H 7.268699 7.894801 8.405362 8.762454 8.441853 39 H 9.242494 9.676333 9.941842 10.298911 10.152372 40 H 8.153944 8.315935 7.947115 7.997356 8.091904 41 H 5.794622 6.125475 5.889207 5.866524 5.780877 42 H 4.305709 5.247930 5.271401 4.269421 2.964862 43 H 4.680009 5.878806 6.294716 5.551955 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217240 1.367387 0.000000 25 C 4.864041 3.588688 2.539835 1.475910 0.000000 26 C 6.093605 4.721434 3.029359 2.508522 1.400482 27 C 7.279003 5.973960 4.410656 3.779733 2.421917 28 C 7.450541 6.309413 5.210178 4.270646 2.794868 29 C 6.490761 5.521084 4.950597 3.765181 2.421881 30 C 5.131201 4.136219 3.768387 2.486044 1.399935 31 C 8.828707 7.727474 6.621496 5.706019 4.230254 32 H 6.302772 7.324387 9.050049 9.460065 10.887565 33 H 5.009492 6.461466 8.796821 8.608599 9.784780 34 H 2.960617 3.076391 4.312604 4.685088 6.013763 35 H 4.893732 5.287781 6.708878 6.258260 6.923974 36 H 1.085133 2.128779 4.479196 3.910630 4.947743 37 H 4.931998 3.482963 1.080081 2.211013 2.943515 38 H 6.288620 4.840908 2.738271 2.738071 2.162427 39 H 8.220250 6.865733 5.072244 4.653621 3.404636 40 H 6.951549 6.156806 5.889976 4.632703 3.404676 41 H 4.481579 3.742417 4.034325 2.678142 2.147181 42 H 2.758271 4.153796 6.487356 6.216878 7.367801 43 H 3.078044 4.113088 6.091147 6.147151 7.433772 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918119 13.235186 13.610267 12.727620 11.354121 33 H 11.055601 12.180033 12.174886 11.039788 9.791919 34 H 6.984629 8.246216 8.651996 7.899944 6.573087 35 H 8.102931 8.923366 8.717272 7.641310 6.671228 36 H 6.251246 7.320115 7.320579 6.249460 4.962154 37 H 2.923505 4.253717 5.283550 5.303800 4.304198 38 H 1.084329 2.131313 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156988 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084066 2.147630 41 H 3.392165 3.871191 3.392693 2.145007 1.083332 42 H 8.610076 9.730561 9.775292 8.706472 7.439698 43 H 8.502344 9.727591 10.008373 9.124657 7.809202 31 32 33 34 35 31 C 0.000000 32 H 15.019081 0.000000 33 H 13.463596 4.165985 0.000000 34 H 10.039975 5.510464 6.080554 0.000000 35 H 9.822149 7.950807 7.025818 4.190722 0.000000 36 H 8.638333 6.873439 4.873714 3.970072 5.143682 37 H 6.623474 9.745326 9.774920 5.015289 7.510533 38 H 4.583318 11.782595 11.261558 6.924090 8.544077 39 H 2.675138 14.051052 13.152243 9.050229 9.876288 40 H 2.676101 13.192889 11.226423 8.483287 7.734685 41 H 4.596811 10.721461 8.920150 6.136516 5.917544 42 H 11.083074 5.194895 2.573188 4.782279 6.256884 43 H 11.371438 4.811161 3.529793 4.757748 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589645 2.280493 0.000000 39 H 8.309987 4.707685 2.454500 0.000000 40 H 6.579985 6.321467 4.956013 4.302101 0.000000 41 H 4.182967 4.775438 4.295504 4.955130 2.476303 42 H 2.492783 7.493901 8.823837 10.686070 8.984447 43 H 3.219977 6.969483 8.507334 10.579514 9.580745 41 42 43 41 H 0.000000 42 H 6.645307 0.000000 43 H 7.209506 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251309 0.0642735 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1516920460 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1175662428 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000034 -0.000013 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2704 2504. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1806 1768. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 4 cycles NFock= 4 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001582 -0.000000398 0.000000171 2 9 -0.000000034 -0.000002524 -0.000000171 3 9 -0.000001025 0.000001170 -0.000000258 4 8 0.000001530 0.000000664 -0.000000103 5 1 0.000001761 0.000000690 0.000000490 6 7 0.000000666 0.000002060 0.000000100 7 7 0.000001290 0.000001165 0.000000231 8 7 0.000000915 0.000001809 0.000000197 9 7 0.000000182 0.000000148 0.000000070 10 7 -0.000001795 -0.000001295 -0.000000049 11 6 0.000001174 0.000001385 0.000000423 12 6 -0.000000369 0.000002271 -0.000000246 13 6 0.000000510 0.000001983 0.000000059 14 6 0.000000432 0.000000760 0.000000404 15 6 -0.000000242 -0.000000099 -0.000000415 16 6 0.000000146 -0.000000795 -0.000000047 17 6 -0.000000602 -0.000001901 -0.000000183 18 6 -0.000001627 -0.000001284 -0.000000237 19 6 -0.000002025 -0.000000158 -0.000000303 20 6 -0.000001460 -0.000000340 0.000000474 21 6 0.000000284 0.000000788 -0.000000019 22 6 0.000000412 0.000000207 0.000000051 23 6 0.000001294 -0.000000832 -0.000000053 24 6 0.000000600 -0.000000456 0.000000021 25 6 -0.000000065 -0.000000718 -0.000000083 26 6 0.000000537 -0.000001185 0.000000039 27 6 -0.000000044 -0.000001243 0.000000057 28 6 -0.000000891 -0.000000944 -0.000000052 29 6 -0.000001351 -0.000000549 -0.000000178 30 6 -0.000001001 -0.000000320 -0.000000071 31 6 -0.000001326 -0.000001501 -0.000000645 32 1 0.000001783 0.000001055 0.000000341 33 1 -0.000000656 0.000002390 0.000000197 34 1 0.000000998 -0.000001050 -0.000000017 35 1 -0.000001967 -0.000002226 -0.000000358 36 1 -0.000000565 0.000001046 0.000000068 37 1 0.000002030 -0.000000997 0.000000110 38 1 0.000001350 -0.000000979 0.000000051 39 1 0.000000543 -0.000001409 -0.000000146 40 1 -0.000002180 -0.000000682 -0.000000261 41 1 -0.000001370 -0.000000289 -0.000000084 42 1 -0.000000270 0.000002123 0.000000168 43 1 0.000000845 0.000002464 0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002524 RMS 0.000001019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000463 RMS 0.000000113 Search for a local minimum. Step number 51 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 51 DE= 5.55D-11 DEPred=-4.72D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00182 0.00202 0.00312 0.00961 0.01125 Eigenvalues --- 0.01230 0.01533 0.01560 0.01591 0.01808 Eigenvalues --- 0.01873 0.01945 0.01966 0.02050 0.02097 Eigenvalues --- 0.02108 0.02140 0.02154 0.02163 0.02196 Eigenvalues --- 0.02212 0.02218 0.02228 0.02252 0.02370 Eigenvalues --- 0.02452 0.02502 0.02539 0.02598 0.02726 Eigenvalues --- 0.02825 0.03358 0.05010 0.05230 0.05274 Eigenvalues --- 0.05516 0.05917 0.06546 0.06856 0.07008 Eigenvalues --- 0.07742 0.08230 0.09171 0.10030 0.12124 Eigenvalues --- 0.12961 0.15130 0.15834 0.15893 0.15961 Eigenvalues --- 0.15988 0.16001 0.16007 0.16018 0.16109 Eigenvalues --- 0.16745 0.17759 0.19163 0.20295 0.20767 Eigenvalues --- 0.22008 0.22430 0.22806 0.22931 0.23787 Eigenvalues --- 0.23981 0.24348 0.24530 0.24680 0.24929 Eigenvalues --- 0.25007 0.25162 0.25481 0.25985 0.27803 Eigenvalues --- 0.28900 0.30035 0.30472 0.30871 0.32320 Eigenvalues --- 0.32982 0.33311 0.34387 0.34750 0.34998 Eigenvalues --- 0.35087 0.35143 0.35246 0.35351 0.35408 Eigenvalues --- 0.35438 0.35446 0.35619 0.35671 0.35769 Eigenvalues --- 0.35982 0.36055 0.36492 0.40498 0.40743 Eigenvalues --- 0.42131 0.42542 0.44085 0.45811 0.46544 Eigenvalues --- 0.46670 0.47876 0.48378 0.49021 0.50264 Eigenvalues --- 0.50600 0.51250 0.51763 0.52419 0.53321 Eigenvalues --- 0.54958 0.56516 0.56827 0.58207 0.60606 Eigenvalues --- 0.64435 0.67802 1.28419 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.18415800D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.49827 0.50173 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 -0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 -0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 -0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 -0.00000 0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 -0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 -0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 -0.00000 0.00000 -0.00000 2.79507 R24 2.77683 -0.00000 -0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54457 -0.00000 -0.00000 -0.00000 -0.00000 2.54457 R27 2.04476 -0.00000 -0.00000 0.00000 -0.00000 2.04476 R28 2.73731 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79148 0.00000 -0.00000 0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 -0.00000 -0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 -0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 -0.00000 0.00000 2.64502 R42 2.04837 -0.00000 -0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 0.00000 0.00000 -0.00000 0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 -0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 -0.00000 -0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 0.00000 1.55395 A2 1.86583 -0.00000 0.00000 0.00000 0.00000 1.86583 A3 1.79405 -0.00000 -0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 -0.00000 -0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 0.00000 -0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 -0.00000 -0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94977 -0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 -0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 -0.00000 -0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 -0.00000 -0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 0.00000 -0.00000 -0.00000 -0.00000 1.92537 A16 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 -0.00000 -0.00000 0.00000 -0.00000 1.90511 A18 1.96091 -0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87636 -0.00000 -0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 -0.00000 -0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00001 3.08344 D55 -2.52205 0.00000 -0.00000 0.00000 0.00000 -2.52204 D56 0.51054 -0.00000 -0.00000 0.00000 0.00000 0.51054 D57 1.21008 -0.00000 -0.00000 0.00001 0.00001 1.21009 D58 -2.04052 -0.00000 -0.00000 0.00000 0.00000 -2.04052 D59 -0.22674 -0.00000 -0.00000 0.00000 -0.00000 -0.22674 D60 -2.56738 -0.00000 -0.00000 0.00000 0.00000 -2.56738 D61 2.28238 -0.00000 -0.00000 -0.00000 -0.00000 2.28238 D62 -0.05826 -0.00000 -0.00000 -0.00000 -0.00000 -0.05827 D63 3.13135 -0.00000 -0.00000 0.00000 -0.00000 3.13135 D64 -0.20466 -0.00000 -0.00000 0.00000 0.00000 -0.20465 D65 -0.02725 0.00000 0.00000 0.00000 0.00000 -0.02725 D66 2.91993 0.00000 0.00000 0.00000 0.00000 2.91993 D67 -2.84012 -0.00000 0.00000 -0.00000 0.00000 -2.84012 D68 0.47926 -0.00000 -0.00000 -0.00000 -0.00000 0.47926 D69 0.49219 -0.00000 -0.00000 -0.00000 -0.00000 0.49219 D70 -2.47161 -0.00000 -0.00000 -0.00000 -0.00000 -2.47161 D71 -0.25770 0.00000 0.00000 0.00000 0.00000 -0.25770 D72 2.69418 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0.02164 -0.00000 -0.00000 0.00000 -0.00000 0.02164 D91 0.00882 0.00000 -0.00000 0.00000 0.00000 0.00882 D92 -3.12035 -0.00000 -0.00000 0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 0.00000 -0.00000 0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 -0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 -0.00000 -0.00000 -0.00000 3.13578 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 -0.00000 -0.00000 0.00000 -0.00000 3.12459 D100 -0.01075 0.00000 0.00000 -0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 -0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 -0.00000 0.00000 -0.00419 D105 0.00326 0.00000 -0.00000 0.00000 0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 -0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 0.00000 0.00000 0.00155 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 0.000024 0.000004 NO Predicted change in Energy=-4.628056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702900 5.253415 7.299993 2 9 0 -1.095073 8.018800 3.886679 3 9 0 3.921165 9.708278 4.018128 4 8 0 3.114586 5.637898 4.848971 5 1 0 3.291224 5.419320 3.912281 6 7 0 5.238993 7.464268 0.932063 7 7 0 4.373458 6.037471 2.444558 8 7 0 4.968077 7.082778 3.068140 9 7 0 2.058796 7.509272 8.470581 10 7 0 -0.511745 9.399506 15.388670 11 6 0 4.559861 6.315731 1.166681 12 6 0 5.473097 7.920329 2.151333 13 6 0 4.956316 7.167494 4.518549 14 6 0 3.554948 6.926141 5.049148 15 6 0 2.442647 8.032175 4.944393 16 6 0 1.083259 7.559974 4.602655 17 6 0 0.139100 8.436402 4.210776 18 6 0 0.379463 9.856002 4.369478 19 6 0 1.668226 10.259581 4.336124 20 6 0 2.682318 9.397537 4.456974 21 6 0 3.103890 7.548828 6.300882 22 6 0 2.323028 6.880679 7.361970 23 6 0 1.047593 5.474328 8.868868 24 6 0 1.335565 6.724870 9.341059 25 6 0 0.939870 7.282833 10.648888 26 6 0 0.403912 6.470869 11.656267 27 6 0 0.026702 7.010260 12.875435 28 6 0 0.187859 8.381327 13.106340 29 6 0 0.728810 9.202120 12.110837 30 6 0 1.100444 8.651712 10.894254 31 6 0 -0.199041 8.944595 14.368628 32 1 0 4.193041 5.666427 0.385202 33 1 0 5.989609 8.831710 2.412209 34 1 0 0.852062 6.506223 4.686100 35 1 0 -0.453300 10.488431 4.671859 36 1 0 3.744898 8.323834 6.708299 37 1 0 0.485881 4.683644 9.344130 38 1 0 0.287573 5.404388 11.498622 39 1 0 -0.386045 6.374501 13.650293 40 1 0 0.854224 10.263561 12.291978 41 1 0 1.519860 9.281027 10.118586 42 1 0 5.344821 8.140551 4.805503 43 1 0 5.602125 6.386907 4.928616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208332 0.000000 3 F 5.961304 5.294739 0.000000 4 O 2.854504 4.931118 4.231886 0.000000 5 H 3.745249 5.098780 4.336265 0.977940 0.000000 6 N 7.611988 7.011252 4.036836 4.815693 4.105766 7 N 5.596595 5.992513 4.019392 2.743286 1.925500 8 N 5.649472 6.189340 2.981904 2.948638 2.508287 9 N 2.566286 5.587367 5.303621 4.211032 5.163805 10 N 9.355288 11.599243 12.208001 11.763725 12.728392 11 C 6.848961 6.502085 4.477505 4.013420 3.154570 12 C 6.916322 6.794261 3.014991 4.248449 3.757200 13 C 4.688800 6.143557 2.788824 2.416777 2.489218 14 C 3.360714 4.916089 2.989549 1.376066 1.905919 15 C 3.717201 3.692479 2.419361 2.488607 2.934681 16 C 3.602749 2.338435 3.607020 2.807371 3.151845 17 C 4.703205 1.342615 3.994847 4.134299 4.373531 18 C 5.614553 2.404717 3.562151 5.050070 5.326493 19 C 5.817854 3.585935 2.341109 4.869797 5.122685 20 C 5.120133 4.061384 1.350514 3.804655 4.061240 21 C 2.868783 4.866266 3.246865 2.399961 3.205513 22 C 1.742523 5.005635 4.661613 2.913113 3.869538 23 C 1.714526 5.990623 7.050775 4.523139 5.441017 24 C 2.542846 6.110035 6.627190 4.952301 5.916139 25 C 3.989467 7.100008 7.664065 6.408918 7.374512 26 C 4.706027 8.062850 9.010719 7.374339 8.331366 27 C 6.081258 9.114454 10.044802 8.708762 9.670901 28 C 6.767041 9.315552 9.914332 9.180211 10.145693 29 C 6.299630 8.506679 8.714315 8.433879 9.385727 30 C 4.982979 7.370684 7.506924 7.048779 7.999739 31 C 8.198036 10.560835 11.166565 10.608404 11.573449 32 H 7.361094 6.764476 5.441380 4.592288 3.648920 33 H 7.420950 7.282006 2.761486 4.940040 4.601728 34 H 3.020909 2.591968 4.485392 2.428895 2.780228 35 H 6.241929 2.669730 4.491319 6.024022 6.347780 36 H 3.734612 5.610695 3.030639 3.326957 4.057060 37 H 2.446277 6.588358 8.087919 5.294067 6.157610 38 H 4.433331 8.166305 9.363987 7.229411 8.159333 39 H 6.778409 9.926459 11.065475 9.500540 10.452921 40 H 7.123322 8.915591 8.841440 9.050102 9.981231 41 H 4.919311 6.875155 6.569962 6.601846 7.521219 42 H 5.274620 6.506251 2.259319 3.352478 3.524231 43 H 4.702359 6.971454 3.832247 2.599078 2.703595 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181988 6.620937 6.150788 0.000000 10 N 15.678317 14.237926 13.681782 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410900 12 C 1.322655 2.200078 1.340549 7.194395 14.602513 13 C 3.609829 2.432717 1.452929 4.912331 12.370979 14 C 4.480622 2.871163 2.438414 3.779513 11.382498 15 C 4.923501 3.735779 3.286256 3.585355 10.939879 16 C 5.545496 4.219100 4.204077 3.989372 11.057397 17 C 6.140351 5.177275 5.143631 4.763480 11.238171 18 C 6.414923 5.851366 5.517212 5.014613 11.064594 19 C 5.670254 5.359339 4.752776 4.981013 11.298265 20 C 4.764358 4.266124 3.537183 4.479215 11.388768 21 C 5.778411 4.332117 3.760721 2.408605 9.954181 22 C 7.084287 5.394089 5.047188 1.301525 8.877407 23 C 9.193507 7.256050 7.183715 2.306981 7.768293 24 C 9.300251 7.567234 7.257600 1.376982 6.865845 25 C 10.626950 8.980617 8.586863 2.459327 5.390086 26 C 11.805651 10.039956 9.744843 3.737046 4.831788 27 C 13.039104 11.342125 10.982053 4.876593 3.509241 28 C 13.212418 11.691300 11.193846 5.074559 2.595219 29 C 12.178952 10.804417 10.209475 4.229192 3.510289 30 C 10.852781 9.431025 8.869510 2.845663 4.833025 31 C 14.570685 13.097426 12.564494 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562968 16.160907 33 H 2.150385 3.228120 2.128975 7.341935 14.525100 34 H 5.852846 4.200532 4.460022 4.096903 11.170321 35 H 7.452102 6.933217 6.600130 5.442087 10.772150 36 H 6.027941 4.878732 4.035734 2.571398 9.727534 37 H 10.054194 8.034314 8.076756 3.349824 7.731175 38 H 11.849550 9.953457 9.787601 4.091063 5.633148 39 H 13.949265 12.179283 11.880666 5.839038 3.491191 40 H 12.494395 11.279030 10.588690 4.862116 3.493132 41 H 10.075950 8.806496 8.150539 2.479009 5.649358 42 H 3.933459 3.307651 2.068635 4.962789 12.160911 43 H 4.155119 2.793255 2.085096 5.134238 12.484706 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056600 3.614559 1.517768 0.000000 15 C 4.658313 4.122781 2.692128 1.572100 0.000000 16 C 5.043890 5.040785 3.893801 2.590433 1.479085 17 C 5.771212 5.741007 4.991034 3.827763 2.451106 18 C 6.345640 5.883205 5.310167 4.373755 2.813111 19 C 5.827596 4.972168 4.517280 3.896145 2.435377 20 C 4.883516 3.909804 3.185585 2.686997 1.469433 21 C 5.477262 4.792694 2.598771 1.469024 1.584592 22 C 6.610915 6.176936 3.886066 2.620847 2.680472 23 C 8.506920 8.407930 6.088531 4.794252 4.887767 24 C 8.796815 8.380958 6.046682 4.835977 4.718617 25 C 10.195679 9.652201 7.329816 6.190553 5.946521 26 C 11.283945 10.869284 8.494510 7.334189 7.186332 27 C 12.574849 12.062247 9.703781 8.585241 8.353594 28 C 12.881637 12.172035 9.897562 8.852864 8.474867 29 C 11.949174 11.105988 8.924929 7.939433 7.460827 30 C 10.585370 9.802738 7.597386 6.570194 6.130757 31 C 14.277587 13.508685 11.258768 10.247893 9.829916 32 H 1.080213 3.136533 4.463221 4.873030 5.426496 33 H 3.150503 1.079563 2.876452 4.063522 4.430819 34 H 5.115699 5.456987 4.160560 2.759298 2.219280 35 H 7.404693 6.933280 6.349494 5.375715 3.807095 36 H 5.950309 4.890340 2.756748 2.177707 2.211851 37 H 9.280717 9.331923 7.031397 5.735402 5.865090 38 H 11.217486 10.981412 8.580625 7.388314 7.382921 39 H 13.427807 12.997892 10.609354 9.477100 9.302799 40 H 12.372928 11.386720 9.318744 8.419671 7.841503 41 H 9.908138 8.997594 6.901932 5.948636 5.402170 42 H 4.145740 2.666378 1.086333 2.176649 2.907516 43 H 3.904298 3.175111 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775087 2.382839 1.350888 0.000000 20 C 2.440256 2.729900 2.349677 1.336453 0.000000 21 C 2.639517 3.734476 4.059048 3.642745 2.644890 22 C 3.100369 4.137613 4.645966 4.582739 3.860397 23 C 4.748870 5.594378 6.315851 6.620393 6.126068 24 C 4.818042 5.539014 5.952708 6.136304 5.728104 25 C 6.054279 6.589479 6.809275 7.017302 6.771107 26 C 7.169456 7.705114 8.034738 8.338905 8.098539 27 C 8.358073 8.781960 8.976301 9.282916 9.144499 28 C 8.590054 8.895869 8.862513 9.090436 9.059059 29 C 7.693834 7.958960 7.776776 7.902335 7.901646 30 C 6.385640 6.755695 6.674041 6.776186 6.670619 31 C 9.946643 10.176176 10.057253 10.289170 10.331906 32 H 5.571639 6.224324 6.926063 6.563652 5.725625 33 H 5.521561 6.133479 6.029412 4.941115 3.929300 34 H 1.082038 2.111833 3.397737 3.856982 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478726 4.387718 4.375359 3.699581 2.711158 37 H 5.577788 6.368263 7.177170 7.587433 7.136485 38 H 7.268701 7.894799 8.405355 8.762447 8.441850 39 H 9.242507 9.676347 9.941849 10.298914 10.152374 40 H 8.153988 8.315993 7.947169 7.997389 8.091922 41 H 5.794664 6.125529 5.889256 5.866554 5.780894 42 H 4.305708 5.247929 5.271400 4.269421 2.964862 43 H 4.680009 5.878806 6.294716 5.551956 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539835 1.475911 0.000000 26 C 6.093605 4.721434 3.029358 2.508522 1.400482 27 C 7.279003 5.973961 4.410656 3.779733 2.421918 28 C 7.450540 6.309413 5.210178 4.270646 2.794867 29 C 6.490760 5.521084 4.950598 3.765181 2.421881 30 C 5.131200 4.136218 3.768388 2.486044 1.399935 31 C 8.828706 7.727474 6.621496 5.706018 4.230253 32 H 6.302773 7.324386 9.050046 9.460065 10.887567 33 H 5.009485 6.461460 8.796816 8.608592 9.784772 34 H 2.960621 3.076400 4.312608 4.685107 6.013790 35 H 4.893729 5.287776 6.708860 6.258263 6.923991 36 H 1.085133 2.128778 4.479196 3.910626 4.947737 37 H 4.931998 3.482963 1.080081 2.211013 2.943515 38 H 6.288621 4.840909 2.738270 2.738071 2.162428 39 H 8.220251 6.865734 5.072243 4.653621 3.404636 40 H 6.951547 6.156806 5.889977 4.632703 3.404676 41 H 4.481576 3.742417 4.034326 2.678142 2.147181 42 H 2.758272 4.153797 6.487361 6.216876 7.367796 43 H 3.078043 4.113088 6.091153 6.147146 7.433762 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918117 13.235187 13.610272 12.727629 11.354129 33 H 11.055595 12.180026 12.174875 11.039774 9.791905 34 H 6.984649 8.246240 8.652030 7.899986 6.573126 35 H 8.102936 8.923382 8.717308 7.641360 6.671271 36 H 6.251244 7.320111 7.320571 6.249448 4.962143 37 H 2.923503 4.253716 5.283550 5.303801 4.304199 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145007 1.083332 42 H 8.610075 9.730557 9.775281 8.706457 7.439684 43 H 8.502338 9.727581 10.008354 9.124633 7.809181 31 32 33 34 35 31 C 0.000000 32 H 15.019087 0.000000 33 H 13.463584 4.165985 0.000000 34 H 10.040012 5.510455 6.080531 0.000000 35 H 9.822190 7.950825 7.025796 4.190722 0.000000 36 H 8.638324 6.873441 4.873710 3.970075 5.143678 37 H 6.623474 9.745321 9.774917 5.015289 7.510508 38 H 4.583317 11.782590 11.261556 6.924098 8.544067 39 H 2.675137 14.051050 13.152237 9.050249 9.876296 40 H 2.676101 13.192901 11.226406 8.483335 7.734752 41 H 4.596811 10.721473 8.920134 6.136562 5.917602 42 H 11.083061 5.194896 2.573190 4.782277 6.256884 43 H 11.371417 4.811156 3.529803 4.757746 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589647 2.280489 0.000000 39 H 8.309986 4.707684 2.454499 0.000000 40 H 6.579970 6.321468 4.956013 4.302101 0.000000 41 H 4.182950 4.775439 4.295504 4.955130 2.476303 42 H 2.492785 7.493907 8.823841 10.686068 8.984427 43 H 3.219977 6.969492 8.507336 10.579507 9.580715 41 42 43 41 H 0.000000 42 H 6.645288 0.000000 43 H 7.209480 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251303 0.0642733 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1513437721 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1172179768 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000014 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2426 2271. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2504 1732. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001718 -0.000000280 0.000000132 2 9 -0.000000145 -0.000002594 -0.000000210 3 9 -0.000001427 0.000001088 -0.000000029 4 8 0.000001563 0.000000535 0.000000207 5 1 0.000001739 0.000000646 0.000000185 6 7 0.000000443 0.000001873 0.000000236 7 7 0.000001312 0.000001320 0.000000218 8 7 0.000000642 0.000001809 0.000000138 9 7 0.000000015 0.000000009 -0.000000072 10 7 -0.000001774 -0.000001409 -0.000000273 11 6 0.000001245 0.000001388 0.000000231 12 6 -0.000000028 0.000002138 0.000000077 13 6 0.000000413 0.000001884 0.000000172 14 6 0.000000596 0.000000910 0.000000182 15 6 -0.000000224 0.000000123 0.000000016 16 6 0.000000088 -0.000000918 -0.000000082 17 6 -0.000000462 -0.000001717 -0.000000149 18 6 -0.000001486 -0.000001424 -0.000000241 19 6 -0.000001817 -0.000000637 -0.000000203 20 6 -0.000001236 0.000000267 -0.000000122 21 6 0.000000070 0.000000648 0.000000047 22 6 0.000000484 0.000000163 0.000000039 23 6 0.000001417 -0.000000707 0.000000062 24 6 0.000000508 -0.000000439 0.000000037 25 6 0.000000022 -0.000000642 -0.000000051 26 6 0.000000540 -0.000000993 -0.000000005 27 6 0.000000087 -0.000001185 -0.000000076 28 6 -0.000000900 -0.000001064 -0.000000155 29 6 -0.000001434 -0.000000703 -0.000000202 30 6 -0.000000972 -0.000000506 -0.000000126 31 6 -0.000001407 -0.000001226 -0.000000169 32 1 0.000001746 0.000001059 0.000000240 33 1 -0.000000657 0.000002487 0.000000126 34 1 0.000000915 -0.000001110 0.000000002 35 1 -0.000002028 -0.000002072 -0.000000328 36 1 -0.000000549 0.000001128 0.000000024 37 1 0.000002012 -0.000001077 0.000000122 38 1 0.000001371 -0.000001080 0.000000041 39 1 0.000000532 -0.000001427 -0.000000062 40 1 -0.000002233 -0.000000603 -0.000000240 41 1 -0.000001394 -0.000000269 -0.000000138 42 1 -0.000000294 0.000002212 0.000000139 43 1 0.000000989 0.000002397 0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002594 RMS 0.000001009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000022 Search for a local minimum. Step number 52 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 52 DE= -1.46D-11 DEPred=-4.63D-11 R= 3.14D-01 Trust test= 3.14D-01 RLast= 7.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00177 0.00236 0.00316 0.00951 0.01122 Eigenvalues --- 0.01231 0.01539 0.01573 0.01583 0.01807 Eigenvalues --- 0.01875 0.01936 0.01959 0.02051 0.02099 Eigenvalues --- 0.02111 0.02140 0.02154 0.02162 0.02196 Eigenvalues --- 0.02212 0.02218 0.02228 0.02247 0.02377 Eigenvalues --- 0.02459 0.02522 0.02544 0.02603 0.02748 Eigenvalues --- 0.02861 0.03357 0.04975 0.05162 0.05260 Eigenvalues --- 0.05546 0.05878 0.06542 0.06733 0.07004 Eigenvalues --- 0.07718 0.08236 0.09177 0.10031 0.12162 Eigenvalues --- 0.13022 0.15052 0.15831 0.15881 0.15957 Eigenvalues --- 0.15988 0.16001 0.16007 0.16015 0.16109 Eigenvalues --- 0.16716 0.17691 0.19173 0.20403 0.20769 Eigenvalues --- 0.22012 0.22427 0.22829 0.22936 0.23822 Eigenvalues --- 0.23978 0.24342 0.24542 0.24604 0.24942 Eigenvalues --- 0.25008 0.25168 0.25561 0.25987 0.27819 Eigenvalues --- 0.29078 0.29976 0.30519 0.30866 0.32349 Eigenvalues --- 0.33187 0.33421 0.34371 0.34732 0.34982 Eigenvalues --- 0.35079 0.35158 0.35249 0.35355 0.35414 Eigenvalues --- 0.35434 0.35451 0.35630 0.35693 0.35771 Eigenvalues --- 0.35983 0.36066 0.36660 0.40424 0.40738 Eigenvalues --- 0.42120 0.42545 0.44137 0.45819 0.46577 Eigenvalues --- 0.46674 0.47911 0.48508 0.48996 0.50325 Eigenvalues --- 0.50680 0.51271 0.51670 0.52453 0.53344 Eigenvalues --- 0.55124 0.56449 0.56817 0.58169 0.60633 Eigenvalues --- 0.64423 0.68235 1.28414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.02236384D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76855456D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002311 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79507 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 -0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54457 -0.00000 0.00000 -0.00000 -0.00000 2.54457 R27 2.04476 0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86583 -0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 -0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 0.00000 0.00000 0.00000 0.00000 1.94977 A9 2.00075 0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 -0.00000 0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 -0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88917 -0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 -0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 -0.00000 0.00000 -0.00000 -0.00000 2.00703 A23 2.00702 -0.00000 0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A26 2.02757 -0.00000 0.00000 0.00000 0.00000 2.02757 A27 2.16568 0.00000 0.00000 -0.00000 -0.00000 2.16568 A28 1.94971 -0.00000 0.00000 -0.00000 -0.00000 1.94971 A29 2.07594 0.00000 0.00000 0.00000 0.00000 2.07594 A30 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A31 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A32 2.08227 -0.00000 0.00000 0.00000 0.00000 2.08227 A33 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A34 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A36 2.08248 -0.00000 0.00000 0.00000 0.00000 2.08248 A37 2.03576 -0.00000 0.00000 -0.00000 -0.00000 2.03576 A38 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A39 2.16897 0.00000 0.00000 0.00000 0.00000 2.16897 A40 2.12817 0.00000 0.00000 0.00000 0.00000 2.12817 A41 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 A42 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A43 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A44 2.19278 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2.10217 A63 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 -0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A67 2.09649 -0.00000 0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A70 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A71 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A72 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09956 A73 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A74 2.07937 -0.00000 0.00000 0.00000 0.00000 2.07937 A75 2.09622 0.00000 0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A77 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D2 3.13355 0.00000 0.00000 0.00000 0.00000 3.13355 D3 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D4 3.12251 0.00000 0.00000 0.00000 0.00000 3.12251 D5 -0.85005 -0.00000 0.00000 -0.00001 -0.00001 -0.85006 D6 1.68446 -0.00000 0.00000 -0.00001 -0.00001 1.68446 D7 2.90724 -0.00000 0.00000 -0.00001 -0.00001 2.90723 D8 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D9 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D10 0.00716 0.00000 0.00000 0.00000 0.00000 0.00716 D11 -3.13134 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D12 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D13 3.11911 0.00000 0.00000 0.00000 0.00000 3.11911 D14 0.00553 0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13676 0.00000 0.00000 0.00000 0.00000 -3.13676 D16 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D17 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D18 -3.12111 -0.00000 0.00000 -0.00000 -0.00000 -3.12112 D19 0.01754 0.00000 0.00000 0.00000 0.00000 0.01754 D20 -0.84123 0.00000 0.00000 0.00001 0.00001 -0.84122 D21 -2.99319 0.00000 0.00000 0.00001 0.00001 -2.99318 D22 1.21680 0.00000 0.00000 0.00001 0.00001 1.21681 D23 2.27333 0.00000 0.00000 0.00001 0.00001 2.27334 D24 0.12137 0.00000 0.00000 0.00001 0.00001 0.12138 D25 -1.95183 0.00000 0.00000 0.00001 0.00001 -1.95182 D26 -0.00409 -0.00000 0.00000 -0.00000 -0.00000 -0.00409 D27 -3.13128 -0.00000 0.00000 -0.00000 -0.00000 -3.13128 D28 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D29 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D30 1.17320 -0.00000 0.00000 0.00000 0.00000 1.17320 D31 -1.31925 0.00000 0.00000 0.00000 0.00000 -1.31925 D32 -2.62473 -0.00000 0.00000 0.00000 0.00000 -2.62472 D33 -3.00036 0.00000 0.00000 0.00000 0.00000 -3.00036 D34 0.79037 0.00000 0.00000 0.00000 0.00000 0.79038 D35 -0.51510 -0.00000 0.00000 0.00000 0.00000 -0.51510 D36 -0.90243 0.00000 0.00000 0.00000 0.00000 -0.90243 D37 2.88830 0.00000 0.00000 0.00000 0.00000 2.88831 D38 1.58283 -0.00000 0.00000 0.00000 0.00000 1.58283 D39 -0.03395 0.00000 0.00000 -0.00000 -0.00000 -0.03395 D40 -2.58419 0.00000 0.00000 -0.00000 -0.00000 -2.58419 D41 2.44759 -0.00000 0.00000 -0.00000 -0.00000 2.44758 D42 -0.10265 0.00000 0.00000 -0.00000 -0.00000 -0.10266 D43 0.07933 -0.00000 0.00000 0.00000 0.00000 0.07933 D44 2.67346 -0.00000 0.00000 0.00000 0.00000 2.67346 D45 -2.39485 0.00000 0.00000 0.00000 0.00000 -2.39485 D46 0.19927 0.00000 0.00000 0.00000 0.00000 0.19927 D47 -2.89189 -0.00000 0.00000 0.00000 0.00000 -2.89189 D48 0.26651 -0.00000 0.00000 0.00000 0.00000 0.26651 D49 -0.27040 -0.00000 0.00000 -0.00000 -0.00000 -0.27040 D50 2.88801 -0.00000 0.00000 -0.00000 -0.00000 2.88801 D51 2.28729 0.00000 0.00000 -0.00000 -0.00000 2.28729 D52 -0.83748 0.00000 0.00000 -0.00000 -0.00000 -0.83749 D53 0.05086 -0.00000 0.00000 0.00000 0.00000 0.05086 D54 3.08344 -0.00000 0.00000 -0.00000 -0.00000 3.08344 D55 -2.52204 0.00000 0.00000 0.00000 0.00000 -2.52204 D56 0.51054 0.00000 0.00000 0.00000 0.00000 0.51054 D57 1.21009 -0.00000 0.00000 -0.00000 -0.00000 1.21009 D58 -2.04052 -0.00000 0.00000 -0.00000 -0.00000 -2.04052 D59 -0.22674 -0.00000 0.00000 0.00000 0.00000 -0.22674 D60 -2.56738 -0.00000 0.00000 -0.00000 -0.00000 -2.56738 D61 2.28238 -0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 -0.00000 0.00000 0.00000 0.00000 -0.05827 D63 3.13135 -0.00000 0.00000 -0.00000 -0.00000 3.13135 D64 -0.20465 -0.00000 0.00000 -0.00000 -0.00000 -0.20466 D65 -0.02725 -0.00000 0.00000 0.00000 0.00000 -0.02725 D66 2.91993 0.00000 0.00000 0.00000 0.00000 2.91993 D67 -2.84012 0.00000 0.00000 0.00000 0.00000 -2.84012 D68 0.47926 0.00000 0.00000 0.00000 0.00000 0.47926 D69 0.49219 0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47161 -0.00000 0.00000 0.00000 0.00000 -2.47161 D71 -0.25770 -0.00000 0.00000 0.00000 0.00000 -0.25770 D72 2.69418 -0.00000 0.00000 -0.00000 -0.00000 2.69418 D73 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 D74 -0.25339 -0.00000 0.00000 -0.00000 -0.00000 -0.25339 D75 -0.06644 -0.00000 0.00000 -0.00002 -0.00002 -0.06646 D76 3.05895 -0.00000 0.00000 -0.00002 -0.00002 3.05893 D77 1.26687 -0.00000 0.00000 -0.00002 -0.00002 1.26685 D78 -1.89092 -0.00000 0.00000 -0.00002 -0.00002 -1.89094 D79 -2.68230 -0.00000 0.00000 -0.00002 -0.00002 -2.68232 D80 0.44309 -0.00000 0.00000 -0.00002 -0.00002 0.44307 D81 0.00812 0.00000 0.00000 0.00000 0.00000 0.00812 D82 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D83 -3.12162 -0.00000 0.00000 -0.00000 -0.00000 -3.12163 D84 0.00999 -0.00000 0.00000 -0.00000 -0.00000 0.00999 D85 -2.95339 -0.00000 0.00000 -0.00002 -0.00002 -2.95340 D86 0.18861 -0.00000 0.00000 -0.00002 -0.00002 0.18859 D87 0.19860 -0.00000 0.00000 -0.00002 -0.00002 0.19859 D88 -2.94259 -0.00000 0.00000 -0.00002 -0.00002 -2.94260 D89 -3.13238 0.00000 0.00000 -0.00000 -0.00000 -3.13238 D90 0.02164 -0.00000 0.00000 -0.00000 -0.00000 0.02164 D91 0.00882 0.00000 0.00000 -0.00000 -0.00000 0.00882 D92 -3.12035 0.00000 0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 0.00000 0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 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 0.000023 0.000004 NO Predicted change in Energy=-5.783892D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702876 5.253428 7.299986 2 9 0 -1.095074 8.018772 3.886639 3 9 0 3.921153 9.708280 4.018123 4 8 0 3.114591 5.637900 4.848979 5 1 0 3.291230 5.419321 3.912289 6 7 0 5.239011 7.464270 0.932074 7 7 0 4.373462 6.037479 2.444567 8 7 0 4.968082 7.082785 3.068150 9 7 0 2.058789 7.509277 8.470582 10 7 0 -0.511709 9.399496 15.388692 11 6 0 4.559874 6.315736 1.166690 12 6 0 5.473111 7.920332 2.151345 13 6 0 4.956314 7.167504 4.518559 14 6 0 3.554944 6.926147 5.049151 15 6 0 2.442637 8.032172 4.944384 16 6 0 1.083255 7.559962 4.602636 17 6 0 0.139094 8.436383 4.210745 18 6 0 0.379447 9.855985 4.369444 19 6 0 1.668208 10.259572 4.336099 20 6 0 2.682304 9.397534 4.456961 21 6 0 3.103874 7.548837 6.300880 22 6 0 2.323014 6.880687 7.361967 23 6 0 1.047574 5.474338 8.868864 24 6 0 1.335556 6.724876 9.341060 25 6 0 0.939869 7.282835 10.648892 26 6 0 0.403892 6.470874 11.656263 27 6 0 0.026692 7.010261 12.875435 28 6 0 0.187878 8.381322 13.106354 29 6 0 0.728848 9.202113 12.110860 30 6 0 1.100473 8.651708 10.894272 31 6 0 -0.199012 8.944587 14.368646 32 1 0 4.193055 5.666432 0.385211 33 1 0 5.989626 8.831711 2.412222 34 1 0 0.852063 6.506210 4.686082 35 1 0 -0.453322 10.488410 4.671816 36 1 0 3.744874 8.323850 6.708296 37 1 0 0.485860 4.683655 9.344124 38 1 0 0.287531 5.404397 11.498608 39 1 0 -0.386070 6.374504 13.650286 40 1 0 0.854285 10.263550 12.292010 41 1 0 1.519903 9.281021 10.118610 42 1 0 5.344814 8.140563 4.805513 43 1 0 5.602124 6.386921 4.928632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208319 0.000000 3 F 5.961299 5.294739 0.000000 4 O 2.854504 4.931118 4.231886 0.000000 5 H 3.745247 5.098771 4.336263 0.977940 0.000000 6 N 7.611989 7.011245 4.036834 4.815697 4.105770 7 N 5.596594 5.992493 4.019383 2.743286 1.925501 8 N 5.649474 6.189334 2.981901 2.948639 2.508289 9 N 2.566286 5.587394 5.303622 4.211030 5.163803 10 N 9.355289 11.599308 12.208007 11.763724 12.728391 11 C 6.848960 6.502068 4.477498 4.013422 3.154573 12 C 6.916326 6.794261 3.014995 4.248452 3.757205 13 C 4.688804 6.143556 2.788824 2.416777 2.489219 14 C 3.360715 4.916089 2.989547 1.376067 1.905918 15 C 3.717194 3.692479 2.419361 2.488606 2.934676 16 C 3.602739 2.338435 3.607020 2.807371 3.151837 17 C 4.703193 1.342615 3.994846 4.134299 4.373522 18 C 5.614541 2.404717 3.562151 5.050069 5.326486 19 C 5.817844 3.585934 2.341109 4.869796 5.122679 20 C 5.120126 4.061383 1.350514 3.804654 4.061236 21 C 2.868783 4.866268 3.246863 2.399960 3.205512 22 C 1.742523 5.005644 4.661612 2.913112 3.869536 23 C 1.714526 5.990630 7.050774 4.523139 5.441015 24 C 2.542846 6.110060 6.627191 4.952299 5.916137 25 C 3.989467 7.100047 7.664068 6.408917 7.374510 26 C 4.706027 8.062875 9.010722 7.374337 8.331363 27 C 6.081258 9.114490 10.044805 8.708760 9.670899 28 C 6.767042 9.315609 9.914338 9.180210 10.145692 29 C 6.299631 8.506750 8.714322 8.433878 9.385727 30 C 4.982980 7.370750 7.506930 7.048778 7.999739 31 C 8.198036 10.560897 11.166572 10.608403 11.573448 32 H 7.361092 6.764451 5.441371 4.592289 3.648922 33 H 7.420955 7.282015 2.761498 4.940044 4.601733 34 H 3.020900 2.591968 4.485391 2.428894 2.780219 35 H 6.241916 2.669731 4.491319 6.024022 6.347773 36 H 3.734614 5.610697 3.030636 3.326957 4.057060 37 H 2.446277 6.588362 8.087916 5.294067 6.157608 38 H 4.433330 8.166311 9.363988 7.229409 8.159330 39 H 6.778408 9.926486 11.065478 9.500538 10.452918 40 H 7.123323 8.915677 8.841448 9.050101 9.981231 41 H 4.919312 6.875234 6.569969 6.601846 7.521220 42 H 5.274624 6.506252 2.259320 3.352478 3.524233 43 H 4.702368 6.971452 3.832247 2.599076 2.703596 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181989 6.620933 6.150785 0.000000 10 N 15.678319 14.237921 13.681777 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410900 12 C 1.322655 2.200078 1.340549 7.194396 14.602512 13 C 3.609829 2.432717 1.452929 4.912326 12.370968 14 C 4.480623 2.871160 2.438414 3.779512 11.382496 15 C 4.923500 3.735769 3.286254 3.585364 10.939895 16 C 5.545493 4.219085 4.204073 3.989391 11.057431 17 C 6.140346 5.177258 5.143625 4.763503 11.238221 18 C 6.414918 5.851349 5.517207 5.014635 11.064645 19 C 5.670250 5.359324 4.752772 4.981027 11.298300 20 C 4.764357 4.266112 3.537180 4.479224 11.388787 21 C 5.778412 4.332113 3.760721 2.408605 9.954180 22 C 7.084288 5.394086 5.047187 1.301525 8.877407 23 C 9.193509 7.256049 7.183715 2.306981 7.768294 24 C 9.300253 7.567232 7.257599 1.376982 6.865845 25 C 10.626951 8.980613 8.586860 2.459327 5.390086 26 C 11.805653 10.039953 9.744843 3.737048 4.831788 27 C 13.039106 11.342122 10.982051 4.876594 3.509241 28 C 13.212420 11.691296 11.193842 5.074559 2.595219 29 C 12.178954 10.804412 10.209469 4.229191 3.510288 30 C 10.852783 9.431021 8.869504 2.845661 4.833025 31 C 14.570687 13.097422 12.564490 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562966 16.160909 33 H 2.150385 3.228120 2.128975 7.341937 14.525099 34 H 5.852843 4.200518 4.460017 4.096922 11.170355 35 H 7.452097 6.933200 6.600125 5.442111 10.772213 36 H 6.027941 4.878729 4.035734 2.571393 9.727527 37 H 10.054196 8.034313 8.076757 3.349824 7.731177 38 H 11.849552 9.953456 9.787603 4.091065 5.633148 39 H 13.949267 12.179280 11.880666 5.839039 3.491191 40 H 12.494396 11.279025 10.588682 4.862115 3.493131 41 H 10.075952 8.806492 8.150532 2.479006 5.649358 42 H 3.933459 3.307650 2.068636 4.962783 12.160898 43 H 4.155118 2.793259 2.085097 5.134230 12.484687 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537229 0.000000 14 C 4.056598 3.614561 1.517768 0.000000 15 C 4.658306 4.122784 2.692128 1.572100 0.000000 16 C 5.043878 5.040787 3.893800 2.590433 1.479085 17 C 5.771196 5.741008 4.991033 3.827763 2.451106 18 C 6.345625 5.883207 5.310167 4.373755 2.813111 19 C 5.827583 4.972170 4.517280 3.896144 2.435376 20 C 4.883506 3.909808 3.185585 2.686996 1.469433 21 C 5.477260 4.792696 2.598772 1.469024 1.584592 22 C 6.610913 6.176938 3.886066 2.620847 2.680474 23 C 8.506919 8.407932 6.088531 4.794253 4.887767 24 C 8.796814 8.380959 6.046679 4.835977 4.718624 25 C 10.195679 9.652202 7.329810 6.190552 5.946531 26 C 11.283944 10.869286 8.494508 7.334189 7.186339 27 C 12.574849 12.062248 9.703777 8.585241 8.353603 28 C 12.881637 12.172035 9.897553 8.852863 8.474881 29 C 11.949175 11.105986 8.924916 7.939431 7.460845 30 C 10.585370 9.802737 7.597374 6.570192 6.130775 31 C 14.277587 13.508684 11.258758 10.247891 9.829931 32 H 1.080213 3.136533 4.463221 4.873028 5.426485 33 H 3.150503 1.079563 2.876452 4.063526 4.430828 34 H 5.115688 5.456988 4.160559 2.759299 2.219280 35 H 7.404677 6.933282 6.349494 5.375714 3.807095 36 H 5.950306 4.890341 2.756750 2.177707 2.211851 37 H 9.280717 9.331926 7.031398 5.735403 5.865089 38 H 11.217485 10.981416 8.580628 7.388315 7.382922 39 H 13.427806 12.997894 10.609353 9.477100 9.302805 40 H 12.372929 11.386717 9.318728 8.419669 7.841525 41 H 9.908139 8.997591 6.901916 5.948633 5.402192 42 H 4.145740 2.666378 1.086333 2.176649 2.907519 43 H 3.904300 3.175109 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639518 3.734478 4.059049 3.642744 2.644889 22 C 3.100375 4.137619 4.645970 4.582741 3.860398 23 C 4.748873 5.594382 6.315853 6.620393 6.126067 24 C 4.818058 5.539034 5.952726 6.136315 5.728110 25 C 6.054302 6.589510 6.809305 7.017321 6.771118 26 C 7.169470 7.705133 8.034756 8.338917 8.098546 27 C 8.358092 8.781988 8.976328 9.282934 9.144510 28 C 8.590084 8.895913 8.862557 9.090466 9.059075 29 C 7.693873 7.959017 7.776834 7.902374 7.901667 30 C 6.385678 6.755748 6.674094 6.776221 6.670638 31 C 9.946675 10.176224 10.057301 10.289203 10.331924 32 H 5.571623 6.224302 6.926042 6.563634 5.725612 33 H 5.521570 6.133489 6.029424 4.941127 3.929312 34 H 1.082038 2.111833 3.397737 3.856982 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478727 4.387718 4.375358 3.699579 2.711155 37 H 5.577790 6.368265 7.177170 7.587432 7.136483 38 H 7.268704 7.894803 8.405359 8.762450 8.441853 39 H 9.242521 9.676367 9.941869 10.298927 10.152382 40 H 8.154035 8.316061 7.947240 7.997437 8.091948 41 H 5.794711 6.125595 5.889324 5.866600 5.780919 42 H 4.305710 5.247931 5.271403 4.269423 2.964865 43 H 4.680008 5.878805 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093606 4.721435 3.029358 2.508522 1.400482 27 C 7.279004 5.973961 4.410655 3.779733 2.421918 28 C 7.450540 6.309413 5.210179 4.270646 2.794868 29 C 6.490758 5.521084 4.950599 3.765181 2.421881 30 C 5.131198 4.136218 3.768390 2.486044 1.399935 31 C 8.828705 7.727474 6.621497 5.706018 4.230253 32 H 6.302769 7.324383 9.050044 9.460064 10.887567 33 H 5.009490 6.461464 8.796821 8.608595 9.784774 34 H 2.960624 3.076408 4.312614 4.685125 6.013814 35 H 4.893730 5.287781 6.708862 6.258284 6.924026 36 H 1.085133 2.128777 4.479196 3.910623 4.947732 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288624 4.840911 2.738268 2.738072 2.162428 39 H 8.220252 6.865735 5.072242 4.653621 3.404636 40 H 6.951544 6.156805 5.889978 4.632703 3.404676 41 H 4.481573 3.742415 4.034328 2.678143 2.147181 42 H 2.758274 4.153797 6.487361 6.216873 7.367789 43 H 3.078046 4.113088 6.091154 6.147141 7.433751 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918116 13.235186 13.610273 12.727631 11.354131 33 H 11.055599 12.180029 12.174875 11.039772 9.791904 34 H 6.984664 8.246260 8.652061 7.900025 6.573164 35 H 8.102958 8.923414 8.717362 7.641431 6.671335 36 H 6.251244 7.320109 7.320565 6.249436 4.962130 37 H 2.923501 4.253715 5.283551 5.303804 4.304202 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145007 1.083332 42 H 8.610073 9.730553 9.775271 8.706441 7.439670 43 H 8.502334 9.727574 10.008339 9.124611 7.809160 31 32 33 34 35 31 C 0.000000 32 H 15.019088 0.000000 33 H 13.463583 4.165985 0.000000 34 H 10.040044 5.510439 6.080538 0.000000 35 H 9.822250 7.950803 7.025809 4.190722 0.000000 36 H 8.638317 6.873437 4.873714 3.970078 5.143678 37 H 6.623475 9.745320 9.774921 5.015293 7.510507 38 H 4.583317 11.782587 11.261562 6.924102 8.544071 39 H 2.675138 14.051048 13.152242 9.050264 9.876319 40 H 2.676101 13.192904 11.226402 8.483380 7.734841 41 H 4.596810 10.721476 8.920130 6.136607 5.917683 42 H 11.083050 5.194896 2.573191 4.782278 6.256887 43 H 11.371399 4.811159 3.529798 4.757745 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589652 2.280483 0.000000 39 H 8.309986 4.707681 2.454499 0.000000 40 H 6.579954 6.321471 4.956013 4.302101 0.000000 41 H 4.182931 4.775443 4.295504 4.955130 2.476303 42 H 2.492787 7.493908 8.823845 10.686066 8.984407 43 H 3.219981 6.969494 8.507341 10.579503 9.580687 41 42 43 41 H 0.000000 42 H 6.645268 0.000000 43 H 7.209454 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251297 0.0642732 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1509244976 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1167987106 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000003 -0.000007 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 605. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2870 1792. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 605. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2495 1744. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001657 -0.000000431 0.000000161 2 9 -0.000000106 -0.000002580 -0.000000171 3 9 -0.000001255 0.000001161 -0.000000097 4 8 0.000001611 0.000000629 0.000000107 5 1 0.000001738 0.000000615 0.000000241 6 7 0.000000390 0.000001962 -0.000000007 7 7 0.000001495 0.000001396 0.000000194 8 7 0.000000558 0.000001751 0.000000220 9 7 -0.000000120 0.000000053 0.000000086 10 7 -0.000001763 -0.000001445 -0.000000357 11 6 0.000001155 0.000001274 0.000000355 12 6 -0.000000028 0.000002069 0.000000265 13 6 0.000000430 0.000001926 0.000000104 14 6 0.000000441 0.000000670 0.000000050 15 6 -0.000000117 0.000000148 -0.000000009 16 6 0.000000102 -0.000000907 -0.000000042 17 6 -0.000000526 -0.000001687 -0.000000189 18 6 -0.000001482 -0.000001418 -0.000000184 19 6 -0.000001931 -0.000000513 -0.000000198 20 6 -0.000001386 0.000000139 -0.000000095 21 6 0.000000248 0.000000693 -0.000000066 22 6 0.000000423 0.000000142 0.000000123 23 6 0.000001522 -0.000000655 0.000000053 24 6 0.000000497 -0.000000435 -0.000000002 25 6 0.000000036 -0.000000656 -0.000000023 26 6 0.000000630 -0.000000967 -0.000000118 27 6 0.000000120 -0.000001359 -0.000000088 28 6 -0.000000862 -0.000001134 -0.000000346 29 6 -0.000001419 -0.000000564 -0.000000344 30 6 -0.000001008 -0.000000620 -0.000000158 31 6 -0.000001515 -0.000001047 0.000000221 32 1 0.000001771 0.000001065 0.000000219 33 1 -0.000000670 0.000002570 0.000000138 34 1 0.000000919 -0.000001124 0.000000006 35 1 -0.000001977 -0.000002105 -0.000000334 36 1 -0.000000495 0.000001161 0.000000086 37 1 0.000002016 -0.000001052 0.000000093 38 1 0.000001392 -0.000001052 0.000000078 39 1 0.000000542 -0.000001432 -0.000000006 40 1 -0.000002282 -0.000000586 -0.000000225 41 1 -0.000001440 -0.000000255 -0.000000146 42 1 -0.000000309 0.000002195 0.000000136 43 1 0.000000997 0.000002404 0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002580 RMS 0.000001015 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 0.000000059 Search for a local minimum. Step number 53 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 53 DE= -5.00D-11 DEPred=-5.78D-12 R= 8.65D+00 Trust test= 8.65D+00 RLast= 6.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00181 0.00247 0.00444 0.00955 0.01124 Eigenvalues --- 0.01220 0.01540 0.01558 0.01587 0.01807 Eigenvalues --- 0.01875 0.01925 0.01955 0.02046 0.02098 Eigenvalues --- 0.02115 0.02136 0.02154 0.02163 0.02196 Eigenvalues --- 0.02212 0.02219 0.02231 0.02248 0.02367 Eigenvalues --- 0.02460 0.02520 0.02546 0.02587 0.02757 Eigenvalues --- 0.02835 0.03361 0.04917 0.05171 0.05274 Eigenvalues --- 0.05479 0.05872 0.06525 0.06749 0.06997 Eigenvalues --- 0.07711 0.08233 0.09145 0.09945 0.12116 Eigenvalues --- 0.12993 0.14866 0.15789 0.15861 0.15952 Eigenvalues --- 0.15988 0.16000 0.16008 0.16009 0.16108 Eigenvalues --- 0.16674 0.17690 0.19185 0.20371 0.20763 Eigenvalues --- 0.22001 0.22258 0.22803 0.22934 0.23799 Eigenvalues --- 0.23974 0.24347 0.24557 0.24573 0.24951 Eigenvalues --- 0.25009 0.25170 0.25469 0.25990 0.27798 Eigenvalues --- 0.29052 0.29782 0.30453 0.30793 0.32320 Eigenvalues --- 0.33154 0.33526 0.34339 0.34765 0.34971 Eigenvalues --- 0.35070 0.35147 0.35245 0.35353 0.35408 Eigenvalues --- 0.35422 0.35440 0.35624 0.35674 0.35771 Eigenvalues --- 0.35984 0.36069 0.36547 0.40320 0.40767 Eigenvalues --- 0.42117 0.42543 0.44068 0.45820 0.46554 Eigenvalues --- 0.46635 0.47844 0.48332 0.48975 0.50283 Eigenvalues --- 0.50433 0.51273 0.51688 0.52455 0.53289 Eigenvalues --- 0.55086 0.56468 0.56818 0.58164 0.60718 Eigenvalues --- 0.64432 0.68164 1.28268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-6.47337838D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80822711D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 -0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 0.00000 -0.00000 -0.00000 2.79507 R24 2.77683 0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 0.00000 0.00000 -0.00000 -0.00000 2.54457 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 0.00000 0.00000 -0.00000 -0.00000 2.73732 R29 2.55281 -0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79148 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 -0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86584 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94977 -0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 -0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 0.00000 0.00000 -0.00000 -0.00000 1.90511 A18 1.96091 -0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00703 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 -0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.19278 A45 2.02782 0.00000 0.00000 0.00000 0.00000 2.02782 A46 2.13211 0.00000 0.00000 -0.00000 -0.00000 2.13210 A47 1.92843 -0.00000 0.00000 0.00000 0.00000 1.92843 A48 1.94508 0.00000 0.00000 0.00000 0.00000 1.94509 A49 1.99223 -0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19564 -0.00000 0.00000 -0.00000 -0.00000 2.19564 A51 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A52 1.93193 0.00000 0.00000 0.00000 0.00000 1.93193 A53 2.10260 -0.00000 0.00000 0.00000 0.00000 2.10261 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99686 0.00000 0.00000 0.00000 0.00000 1.99686 A56 2.07788 -0.00000 0.00000 0.00000 0.00000 2.07788 A57 2.20841 0.00000 0.00000 -0.00000 -0.00000 2.20841 A58 2.11860 0.00000 0.00000 -0.00000 -0.00000 2.11860 A59 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 0.00000 0.00000 0.00000 0.00000 2.07686 A61 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A62 2.10217 0.00000 0.00000 -0.00000 -0.00000 2.10217 A63 2.07330 -0.00000 0.00000 0.00000 0.00000 2.07331 A64 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A65 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A66 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A67 2.09649 -0.00000 0.00000 0.00000 0.00000 2.09649 A68 2.09259 0.00000 0.00000 -0.00000 -0.00000 2.09259 A69 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 -0.00000 0.00000 -0.00000 -0.00000 2.08892 A71 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A72 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A73 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A74 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A75 2.09622 -0.00000 0.00000 0.00000 0.00000 2.09622 A76 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A77 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D2 3.13355 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D3 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00838 D4 3.12251 -0.00000 0.00000 -0.00000 -0.00000 3.12251 D5 -0.85006 0.00000 0.00000 0.00001 0.00001 -0.85005 D6 1.68446 -0.00000 0.00000 0.00001 0.00001 1.68446 D7 2.90723 -0.00000 0.00000 0.00001 0.00001 2.90724 D8 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D9 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D10 0.00716 -0.00000 0.00000 -0.00000 -0.00000 0.00716 D11 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13134 D12 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D13 3.11911 -0.00000 0.00000 -0.00000 -0.00000 3.11911 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13676 0.00000 0.00000 -0.00000 -0.00000 -3.13676 D16 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D17 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D18 -3.12112 0.00000 0.00000 0.00000 0.00000 -3.12111 D19 0.01754 0.00000 0.00000 -0.00000 -0.00000 0.01754 D20 -0.84122 -0.00000 0.00000 -0.00001 -0.00001 -0.84123 D21 -2.99318 -0.00000 0.00000 -0.00001 -0.00001 -2.99319 D22 1.21681 -0.00000 0.00000 -0.00001 -0.00001 1.21680 D23 2.27334 -0.00000 0.00000 -0.00001 -0.00001 2.27333 D24 0.12138 -0.00000 0.00000 -0.00001 -0.00001 0.12137 D25 -1.95182 -0.00000 0.00000 -0.00001 -0.00001 -1.95183 D26 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00409 D27 -3.13128 0.00000 0.00000 0.00000 0.00000 -3.13128 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D30 1.17320 -0.00000 0.00000 -0.00000 -0.00000 1.17320 D31 -1.31925 -0.00000 0.00000 -0.00001 -0.00001 -1.31926 D32 -2.62472 0.00000 0.00000 -0.00000 -0.00000 -2.62473 D33 -3.00036 -0.00000 0.00000 -0.00000 -0.00000 -3.00036 D34 0.79038 -0.00000 0.00000 -0.00001 -0.00001 0.79037 D35 -0.51510 0.00000 0.00000 -0.00000 -0.00000 -0.51510 D36 -0.90243 -0.00000 0.00000 -0.00000 -0.00000 -0.90243 D37 2.88831 -0.00000 0.00000 -0.00001 -0.00001 2.88830 D38 1.58283 0.00000 0.00000 -0.00000 -0.00000 1.58283 D39 -0.03395 0.00000 0.00000 0.00000 0.00000 -0.03395 D40 -2.58419 -0.00000 0.00000 0.00000 0.00000 -2.58419 D41 2.44758 0.00000 0.00000 0.00001 0.00001 2.44759 D42 -0.10266 -0.00000 0.00000 0.00000 0.00000 -0.10265 D43 0.07933 -0.00000 0.00000 -0.00001 -0.00001 0.07933 D44 2.67346 0.00000 0.00000 -0.00000 -0.00000 2.67346 D45 -2.39485 -0.00000 0.00000 -0.00001 -0.00001 -2.39486 D46 0.19927 -0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89189 -0.00000 0.00000 -0.00000 -0.00000 -2.89190 D48 0.26651 -0.00000 0.00000 -0.00000 -0.00000 0.26651 D49 -0.27040 -0.00000 0.00000 0.00000 0.00000 -0.27040 D50 2.88801 0.00000 0.00000 0.00000 0.00000 2.88801 D51 2.28729 -0.00000 0.00000 0.00000 0.00000 2.28729 D52 -0.83749 -0.00000 0.00000 0.00000 0.00000 -0.83748 D53 0.05086 0.00000 0.00000 -0.00000 -0.00000 0.05086 D54 3.08344 0.00000 0.00000 0.00000 0.00000 3.08344 D55 -2.52204 -0.00000 0.00000 -0.00000 -0.00000 -2.52205 D56 0.51054 0.00000 0.00000 -0.00000 -0.00000 0.51054 D57 1.21009 0.00000 0.00000 -0.00000 -0.00000 1.21009 D58 -2.04052 0.00000 0.00000 0.00000 0.00000 -2.04051 D59 -0.22674 0.00000 0.00000 -0.00000 -0.00000 -0.22674 D60 -2.56738 0.00000 0.00000 0.00000 0.00000 -2.56738 D61 2.28238 0.00000 0.00000 -0.00000 -0.00000 2.28238 D62 -0.05827 0.00000 0.00000 0.00000 0.00000 -0.05827 D63 3.13135 0.00000 0.00000 0.00000 0.00000 3.13135 D64 -0.20466 0.00000 0.00000 -0.00000 -0.00000 -0.20466 D65 -0.02725 0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 0.00000 0.00000 -0.00000 -0.00000 -2.84012 D68 0.47926 -0.00000 0.00000 -0.00000 -0.00000 0.47926 D69 0.49219 0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47161 0.00000 0.00000 -0.00000 -0.00000 -2.47161 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 0.00000 0.00000 0.00000 2.69418 D73 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 D74 -0.25339 -0.00000 0.00000 0.00000 0.00000 -0.25339 D75 -0.06646 0.00000 0.00000 0.00003 0.00003 -0.06643 D76 3.05893 0.00000 0.00000 0.00003 0.00003 3.05896 D77 1.26685 0.00000 0.00000 0.00003 0.00003 1.26689 D78 -1.89094 0.00000 0.00000 0.00003 0.00003 -1.89091 D79 -2.68232 0.00000 0.00000 0.00003 0.00003 -2.68229 D80 0.44307 0.00000 0.00000 0.00003 0.00003 0.44310 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D83 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12162 D84 0.00999 -0.00000 0.00000 0.00000 0.00000 0.00999 D85 -2.95340 0.00000 0.00000 0.00002 0.00002 -2.95338 D86 0.18859 0.00000 0.00000 0.00002 0.00002 0.18861 D87 0.19859 0.00000 0.00000 0.00002 0.00002 0.19861 D88 -2.94260 0.00000 0.00000 0.00002 0.00002 -2.94258 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02164 0.00000 0.00000 0.00000 0.00000 0.02165 D91 0.00882 -0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12035 0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13578 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12459 0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 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 0.000038 0.000004 NO Predicted change in Energy=-2.323681D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702920 5.253406 7.299999 2 9 0 -1.095072 8.018814 3.886706 3 9 0 3.921173 9.708276 4.018133 4 8 0 3.114586 5.637895 4.848967 5 1 0 3.291219 5.419319 3.912275 6 7 0 5.238978 7.464272 0.932055 7 7 0 4.373450 6.037470 2.444550 8 7 0 4.968073 7.082775 3.068132 9 7 0 2.058803 7.509267 8.470581 10 7 0 -0.511776 9.399517 15.388652 11 6 0 4.559847 6.315734 1.166673 12 6 0 5.473089 7.920329 2.151326 13 6 0 4.956319 7.167487 4.518541 14 6 0 3.554952 6.926136 5.049146 15 6 0 2.442654 8.032174 4.944400 16 6 0 1.083263 7.559979 4.602669 17 6 0 0.139104 8.436411 4.210798 18 6 0 0.379473 9.856009 4.369503 19 6 0 1.668237 10.259585 4.336141 20 6 0 2.682327 9.397537 4.456983 21 6 0 3.103902 7.548821 6.300884 22 6 0 2.323041 6.880671 7.361972 23 6 0 1.047609 5.474320 8.868873 24 6 0 1.335574 6.724866 9.341060 25 6 0 0.939872 7.282831 10.648885 26 6 0 0.403920 6.470868 11.656268 27 6 0 0.026703 7.010262 12.875432 28 6 0 0.187845 8.381332 13.106330 29 6 0 0.728789 9.202125 12.110823 30 6 0 1.100432 8.651713 10.894244 31 6 0 -0.199064 8.944604 14.368614 32 1 0 4.193023 5.666432 0.385194 33 1 0 5.989602 8.831709 2.412202 34 1 0 0.852062 6.506228 4.686112 35 1 0 -0.453286 10.488441 4.671890 36 1 0 3.744914 8.323824 6.708300 37 1 0 0.485898 4.683636 9.344136 38 1 0 0.287594 5.404385 11.498629 39 1 0 -0.386039 6.374503 13.650293 40 1 0 0.854193 10.263568 12.291958 41 1 0 1.519843 9.281028 10.118573 42 1 0 5.344826 8.140543 4.805496 43 1 0 5.602128 6.386898 4.928604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208340 0.000000 3 F 5.961306 5.294740 0.000000 4 O 2.854504 4.931119 4.231887 0.000000 5 H 3.745250 5.098783 4.336266 0.977940 0.000000 6 N 7.611987 7.011254 4.036835 4.815692 4.105765 7 N 5.596595 5.992518 4.019394 2.743286 1.925500 8 N 5.649471 6.189343 2.981905 2.948638 2.508286 9 N 2.566286 5.587350 5.303617 4.211033 5.163805 10 N 9.355289 11.599196 12.207993 11.763727 12.728393 11 C 6.848961 6.502090 4.477507 4.013419 3.154570 12 C 6.916321 6.794261 3.014990 4.248447 3.757199 13 C 4.688797 6.143558 2.788825 2.416777 2.489218 14 C 3.360713 4.916090 2.989550 1.376066 1.905919 15 C 3.717205 3.692479 2.419361 2.488608 2.934682 16 C 3.602755 2.338435 3.607021 2.807372 3.151847 17 C 4.703213 1.342615 3.994847 4.134300 4.373533 18 C 5.614560 2.404717 3.562152 5.050070 5.326495 19 C 5.817860 3.585935 2.341109 4.869798 5.122686 20 C 5.120137 4.061384 1.350515 3.804656 4.061241 21 C 2.868783 4.866265 3.246865 2.399961 3.205514 22 C 1.742523 5.005631 4.661613 2.913114 3.869539 23 C 1.714526 5.990618 7.050775 4.523140 5.441018 24 C 2.542846 6.110018 6.627188 4.952301 5.916140 25 C 3.989467 7.099981 7.664060 6.408919 7.374512 26 C 4.706027 8.062829 9.010715 7.374341 8.331367 27 C 6.081258 9.114425 10.044796 8.708763 9.670902 28 C 6.767041 9.315512 9.914326 9.180213 10.145694 29 C 6.299630 8.506632 8.714307 8.433879 9.385726 30 C 4.982979 7.370643 7.506917 7.048779 7.999738 31 C 8.198036 10.560791 11.166558 10.608406 11.573450 32 H 7.361096 6.764483 5.441382 4.592288 3.648920 33 H 7.420948 7.282003 2.761482 4.940039 4.601727 34 H 3.020915 2.591968 4.485393 2.428896 2.780231 35 H 6.241937 2.669730 4.491319 6.024023 6.347782 36 H 3.734610 5.610694 3.030640 3.326957 4.057061 37 H 2.446277 6.588355 8.087919 5.294068 6.157610 38 H 4.433332 8.166294 9.363984 7.229413 8.159335 39 H 6.778409 9.926435 11.065470 9.500542 10.452923 40 H 7.123322 8.915537 8.841431 9.050102 9.981229 41 H 4.919310 6.875109 6.569954 6.601846 7.521217 42 H 5.274618 6.506250 2.259318 3.352478 3.524231 43 H 4.702355 6.971455 3.832247 2.599079 2.703596 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181987 6.620938 6.150789 0.000000 10 N 15.678315 14.237927 13.681786 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410898 12 C 1.322655 2.200078 1.340549 7.194394 14.602514 13 C 3.609828 2.432717 1.452929 4.912334 12.370987 14 C 4.480621 2.871164 2.438414 3.779514 11.382499 15 C 4.923500 3.735782 3.286257 3.585349 10.939867 16 C 5.545497 4.219104 4.204078 3.989360 11.057373 17 C 6.140352 5.177280 5.143632 4.763465 11.238134 18 C 6.414923 5.851370 5.517213 5.014598 11.064555 19 C 5.670253 5.359342 4.752777 4.981002 11.298238 20 C 4.764357 4.266126 3.537184 4.479209 11.388753 21 C 5.778410 4.332117 3.760720 2.408606 9.954182 22 C 7.084286 5.394090 5.047188 1.301525 8.877408 23 C 9.193506 7.256051 7.183715 2.306981 7.768293 24 C 9.300250 7.567235 7.257601 1.376982 6.865846 25 C 10.626948 8.980618 8.586865 2.459327 5.390087 26 C 11.805650 10.039957 9.744845 3.737046 4.831788 27 C 13.039103 11.342126 10.982055 4.876592 3.509242 28 C 13.212415 11.691301 11.193849 5.074559 2.595220 29 C 12.178949 10.804417 10.209478 4.229192 3.510289 30 C 10.852778 9.431025 8.869512 2.845663 4.833025 31 C 14.570683 13.097428 12.564498 6.476492 1.159833 32 H 2.150652 2.100279 3.131275 8.562967 16.160904 33 H 2.150385 3.228120 2.128976 7.341934 14.525102 34 H 5.852847 4.200537 4.460023 4.096891 11.170297 35 H 7.452102 6.933222 6.600131 5.442070 10.772102 36 H 6.027940 4.878732 4.035733 2.571401 9.727540 37 H 10.054193 8.034314 8.076756 3.349824 7.731175 38 H 11.849549 9.953459 9.787602 4.091062 5.633148 39 H 13.949265 12.179285 11.880669 5.839037 3.491191 40 H 12.494390 11.279030 10.588693 4.862117 3.493132 41 H 10.075945 8.806495 8.150541 2.479010 5.649359 42 H 3.933458 3.307650 2.068635 4.962792 12.160921 43 H 4.155119 2.793255 2.085096 5.134244 12.484723 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056600 3.614558 1.517768 0.000000 15 C 4.658315 4.122779 2.692128 1.572100 0.000000 16 C 5.043893 5.040784 3.893801 2.590433 1.479085 17 C 5.771216 5.741007 4.991035 3.827763 2.451106 18 C 6.345644 5.883204 5.310167 4.373755 2.813111 19 C 5.827598 4.972166 4.517280 3.896146 2.435377 20 C 4.883517 3.909802 3.185585 2.686997 1.469433 21 C 5.477262 4.792692 2.598770 1.469024 1.584592 22 C 6.610915 6.176935 3.886067 2.620847 2.680471 23 C 8.506920 8.407929 6.088531 4.794252 4.887766 24 C 8.796814 8.380957 6.046684 4.835978 4.718612 25 C 10.195678 9.652200 7.329820 6.190554 5.946513 26 C 11.283945 10.869284 8.494513 7.334190 7.186326 27 C 12.574848 12.062247 9.703786 8.585242 8.353586 28 C 12.881635 12.172035 9.897569 8.852865 8.474856 29 C 11.949171 11.105988 8.924937 7.939434 7.460814 30 C 10.585367 9.802738 7.597392 6.570195 6.130745 31 C 14.277585 13.508686 11.258776 10.247894 9.829904 32 H 1.080214 3.136533 4.463221 4.873031 5.426498 33 H 3.150503 1.079563 2.876452 4.063521 4.430815 34 H 5.115703 5.456987 4.160561 2.759299 2.219280 35 H 7.404697 6.933279 6.349494 5.375715 3.807095 36 H 5.950309 4.890339 2.756748 2.177707 2.211851 37 H 9.280717 9.331922 7.031397 5.735402 5.865090 38 H 11.217487 10.981412 8.580626 7.388314 7.382918 39 H 13.427807 12.997892 10.609359 9.477101 9.302793 40 H 12.372923 11.386720 9.318753 8.419672 7.841488 41 H 9.908133 8.997593 6.901940 5.948636 5.402155 42 H 4.145740 2.666377 1.086333 2.176649 2.907515 43 H 3.904298 3.175112 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448525 0.000000 19 C 2.775087 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336453 0.000000 21 C 2.639516 3.734475 4.059048 3.642745 2.644891 22 C 3.100365 4.137609 4.645962 4.582737 3.860396 23 C 4.748867 5.594374 6.315848 6.620392 6.126067 24 C 4.818031 5.539000 5.952695 6.136295 5.728099 25 C 6.054263 6.589457 6.809254 7.017287 6.771098 26 C 7.169444 7.705097 8.034720 8.338893 8.098532 27 C 8.358057 8.781938 8.976278 9.282900 9.144490 28 C 8.590032 8.895836 8.862480 9.090413 9.059046 29 C 7.693808 7.958923 7.776737 7.902307 7.901630 30 C 6.385616 6.755661 6.674006 6.776161 6.670605 31 C 9.946619 10.176141 10.057216 10.289145 10.331892 32 H 5.571644 6.224329 6.926069 6.563656 5.725627 33 H 5.521558 6.133476 6.029408 4.941110 3.929296 34 H 1.082038 2.111833 3.397737 3.856982 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478725 4.387717 4.375358 3.699581 2.711158 37 H 5.577787 6.368261 7.177168 7.587433 7.136485 38 H 7.268696 7.894790 8.405346 8.762441 8.441847 39 H 9.242494 9.676327 9.941829 10.298899 10.152366 40 H 8.153958 8.315949 7.947123 7.997356 8.091904 41 H 5.794636 6.125490 5.889215 5.866524 5.780877 42 H 4.305707 5.247928 5.271399 4.269419 2.964861 43 H 4.680010 5.878807 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217240 1.367388 0.000000 25 C 4.864040 3.588688 2.539835 1.475910 0.000000 26 C 6.093605 4.721434 3.029359 2.508522 1.400482 27 C 7.279003 5.973960 4.410656 3.779733 2.421918 28 C 7.450541 6.309413 5.210178 4.270646 2.794867 29 C 6.490760 5.521084 4.950597 3.765181 2.421881 30 C 5.131200 4.136218 3.768387 2.486043 1.399935 31 C 8.828707 7.727474 6.621496 5.706019 4.230254 32 H 6.302773 7.324387 9.050046 9.460065 10.887565 33 H 5.009482 6.461458 8.796815 8.608591 9.784771 34 H 2.960620 3.076396 4.312604 4.685096 6.013774 35 H 4.893729 5.287772 6.708857 6.258248 6.923965 36 H 1.085133 2.128778 4.479196 3.910628 4.947740 37 H 4.931998 3.482963 1.080081 2.211013 2.943515 38 H 6.288620 4.840908 2.738271 2.738071 2.162427 39 H 8.220251 6.865733 5.072243 4.653621 3.404636 40 H 6.951547 6.156806 5.889976 4.632703 3.404676 41 H 4.481577 3.742417 4.034325 2.678142 2.147181 42 H 2.758271 4.153797 6.487361 6.216879 7.367800 43 H 3.078043 4.113089 6.091154 6.147152 7.433770 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435387 2.454557 3.720984 32 H 11.918117 13.235186 13.610269 12.727624 11.354124 33 H 11.055594 12.180026 12.174876 11.039774 9.791906 34 H 6.984637 8.246225 8.652009 7.899961 6.573103 35 H 8.102915 8.923353 8.717267 7.641312 6.671229 36 H 6.251245 7.320113 7.320576 6.249454 4.962149 37 H 2.923504 4.253716 5.283549 5.303800 4.304198 38 H 1.084329 2.131312 3.384799 3.871985 3.401636 39 H 2.146964 1.083953 2.156989 3.407089 3.871833 40 H 3.871876 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145007 1.083332 42 H 8.610078 9.730562 9.775289 8.706466 7.439692 43 H 8.502345 9.727591 10.008368 9.124648 7.809194 31 32 33 34 35 31 C 0.000000 32 H 15.019083 0.000000 33 H 13.463585 4.165985 0.000000 34 H 10.039989 5.510460 6.080530 0.000000 35 H 9.822145 7.950831 7.025792 4.190722 0.000000 36 H 8.638330 6.873441 4.873708 3.970074 5.143678 37 H 6.623473 9.745322 9.774915 5.015287 7.510507 38 H 4.583318 11.782592 11.261554 6.924093 8.544056 39 H 2.675138 14.051050 13.152237 9.050236 9.876271 40 H 2.676101 13.192894 11.226408 8.483307 7.734695 41 H 4.596811 10.721467 8.920134 6.136536 5.917554 42 H 11.083071 5.194896 2.573190 4.782276 6.256883 43 H 11.371432 4.811156 3.529804 4.757748 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589646 2.280492 0.000000 39 H 8.309987 4.707684 2.454500 0.000000 40 H 6.579978 6.321466 4.956013 4.302101 0.000000 41 H 4.182958 4.775438 4.295504 4.955130 2.476303 42 H 2.492784 7.493907 8.823842 10.686072 8.984438 43 H 3.219975 6.969493 8.507340 10.579516 9.580733 41 42 43 41 H 0.000000 42 H 6.645298 0.000000 43 H 7.209494 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251308 0.0642735 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1517773283 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1176515217 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000003 0.000006 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1225 241. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2153 1833. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001711 -0.000000244 0.000000095 2 9 -0.000000210 -0.000002592 -0.000000225 3 9 -0.000001325 0.000001102 -0.000000136 4 8 0.000001510 0.000000561 0.000000120 5 1 0.000001762 0.000000663 0.000000275 6 7 0.000000503 0.000001868 0.000000320 7 7 0.000001218 0.000001191 0.000000216 8 7 0.000000713 0.000001868 0.000000191 9 7 0.000000119 0.000000016 -0.000000101 10 7 -0.000001772 -0.000001370 -0.000000173 11 6 0.000001293 0.000001461 0.000000145 12 6 -0.000000066 0.000002222 -0.000000119 13 6 0.000000445 0.000001927 0.000000233 14 6 0.000000564 0.000001010 0.000000288 15 6 -0.000000346 -0.000000117 -0.000000079 16 6 0.000000219 -0.000000921 -0.000000061 17 6 -0.000000416 -0.000001785 -0.000000138 18 6 -0.000001656 -0.000001399 -0.000000316 19 6 -0.000001875 -0.000000401 -0.000000271 20 6 -0.000001121 0.000000061 0.000000191 21 6 0.000000038 0.000000689 0.000000055 22 6 0.000000484 0.000000211 0.000000032 23 6 0.000001344 -0.000000778 0.000000073 24 6 0.000000541 -0.000000426 0.000000030 25 6 -0.000000018 -0.000000693 -0.000000049 26 6 0.000000529 -0.000001027 0.000000046 27 6 0.000000054 -0.000001130 -0.000000044 28 6 -0.000000901 -0.000000973 -0.000000085 29 6 -0.000001436 -0.000000734 -0.000000089 30 6 -0.000000982 -0.000000403 -0.000000083 31 6 -0.000001330 -0.000001392 -0.000000510 32 1 0.000001751 0.000001059 0.000000282 33 1 -0.000000685 0.000002407 0.000000126 34 1 0.000000939 -0.000001036 -0.000000011 35 1 -0.000002007 -0.000002107 -0.000000312 36 1 -0.000000550 0.000001089 0.000000020 37 1 0.000002010 -0.000001070 0.000000119 38 1 0.000001328 -0.000001054 0.000000029 39 1 0.000000524 -0.000001414 -0.000000099 40 1 -0.000002195 -0.000000647 -0.000000244 41 1 -0.000001373 -0.000000274 -0.000000120 42 1 -0.000000270 0.000002176 0.000000136 43 1 0.000000937 0.000002408 0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002592 RMS 0.000001009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000072 Search for a local minimum. Step number 54 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 54 DE= 6.37D-12 DEPred=-2.32D-11 R=-2.74D-01 Trust test=-2.74D-01 RLast= 9.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00171 0.00197 0.00319 0.00971 0.01119 Eigenvalues --- 0.01240 0.01539 0.01567 0.01590 0.01808 Eigenvalues --- 0.01873 0.01952 0.01974 0.02052 0.02098 Eigenvalues --- 0.02109 0.02140 0.02154 0.02163 0.02196 Eigenvalues --- 0.02212 0.02218 0.02228 0.02252 0.02379 Eigenvalues --- 0.02454 0.02505 0.02541 0.02600 0.02731 Eigenvalues --- 0.02866 0.03364 0.05011 0.05223 0.05261 Eigenvalues --- 0.05576 0.05928 0.06549 0.06833 0.07046 Eigenvalues --- 0.07722 0.08246 0.09176 0.10071 0.12161 Eigenvalues --- 0.12996 0.15129 0.15831 0.15884 0.15956 Eigenvalues --- 0.15990 0.16001 0.16008 0.16021 0.16111 Eigenvalues --- 0.16746 0.17754 0.19219 0.20313 0.20775 Eigenvalues --- 0.22006 0.22456 0.22829 0.22936 0.23795 Eigenvalues --- 0.23979 0.24363 0.24542 0.24667 0.24943 Eigenvalues --- 0.25009 0.25196 0.25560 0.25992 0.27822 Eigenvalues --- 0.28870 0.30104 0.30555 0.30922 0.32340 Eigenvalues --- 0.33034 0.33359 0.34398 0.34749 0.34981 Eigenvalues --- 0.35083 0.35151 0.35247 0.35350 0.35412 Eigenvalues --- 0.35428 0.35441 0.35622 0.35658 0.35770 Eigenvalues --- 0.35984 0.36067 0.36561 0.40500 0.40879 Eigenvalues --- 0.42144 0.42543 0.44089 0.45817 0.46582 Eigenvalues --- 0.46698 0.47935 0.48394 0.49035 0.50303 Eigenvalues --- 0.50782 0.51321 0.51773 0.52510 0.53326 Eigenvalues --- 0.54984 0.56488 0.56792 0.58189 0.60679 Eigenvalues --- 0.64443 0.67914 1.28386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.12602548D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.45027 0.54973 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002145 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 0.00000 -0.00000 3.29289 R2 3.23998 0.00000 -0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 0.00000 -0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 -0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 0.00000 2.60039 R7 2.56014 -0.00000 -0.00000 0.00000 0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 -0.00000 0.00000 0.00000 2.55993 R10 2.49640 0.00000 0.00000 -0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 -0.00000 0.00000 2.74564 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 0.00000 -0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 -0.00000 0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 -0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 -0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 -0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 0.00000 -0.00000 0.00000 2.77605 R23 2.79507 -0.00000 0.00000 -0.00000 0.00000 2.79507 R24 2.77683 -0.00000 0.00000 -0.00000 0.00000 2.77683 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54457 -0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 0.00000 -0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 -0.00000 0.00000 0.00000 2.52553 R32 2.79148 -0.00000 -0.00000 0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 0.00000 -0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 0.00000 0.00000 -0.00000 0.00000 2.78907 R37 2.64653 0.00000 0.00000 -0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 -0.00000 0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 -0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 -0.00000 -0.00000 0.00000 0.00000 2.64502 R42 2.04837 -0.00000 -0.00000 0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 -0.00000 0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 -0.00000 0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 -0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 -0.00000 -0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 0.00000 0.00000 -0.00000 0.00000 1.55395 A2 1.86584 -0.00000 -0.00000 0.00000 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2.11860 -0.00000 0.00000 0.00000 0.00000 2.11860 A59 2.08773 0.00000 0.00000 -0.00000 0.00000 2.08773 A60 2.07686 -0.00000 -0.00000 0.00000 -0.00000 2.07686 A61 2.10765 -0.00000 0.00000 -0.00000 0.00000 2.10765 A62 2.10217 0.00000 0.00000 0.00000 0.00000 2.10217 A63 2.07331 0.00000 -0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A65 2.09943 -0.00000 -0.00000 0.00000 -0.00000 2.09943 A66 2.09491 0.00000 0.00000 -0.00000 0.00000 2.09491 A67 2.09649 0.00000 -0.00000 0.00000 0.00000 2.09649 A68 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A69 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A70 2.08892 -0.00000 0.00000 -0.00000 -0.00000 2.08892 A71 2.09471 0.00000 0.00000 -0.00000 0.00000 2.09471 A72 2.09956 -0.00000 -0.00000 0.00000 -0.00000 2.09956 A73 2.10759 -0.00000 -0.00000 0.00000 0.00000 2.10759 A74 2.07937 0.00000 0.00000 -0.00000 0.00000 2.07937 A75 2.09622 0.00000 -0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 0.00000 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 0.02164 D91 0.00882 0.00000 -0.00000 0.00000 -0.00000 0.00882 D92 -3.12035 -0.00000 -0.00000 0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 0.00000 -0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 -0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 -0.00000 0.00000 -0.00685 D96 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 -0.00000 0.00000 3.12459 D100 -0.01075 0.00000 0.00000 -0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 0.00000 0.00000 -0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 -0.00000 0.00000 0.00000 0.00326 D106 -3.14004 0.00000 -0.00000 0.00000 0.00000 -3.14004 D107 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.866161D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702893 5.253418 7.299990 2 9 0 -1.095073 8.018790 3.886672 3 9 0 3.921161 9.708280 4.018127 4 8 0 3.114590 5.637898 4.848973 5 1 0 3.291229 5.419319 3.912283 6 7 0 5.238993 7.464271 0.932065 7 7 0 4.373463 6.037472 2.444560 8 7 0 4.968079 7.082780 3.068141 9 7 0 2.058797 7.509272 8.470582 10 7 0 -0.511738 9.399506 15.388674 11 6 0 4.559865 6.315732 1.166683 12 6 0 5.473097 7.920333 2.151335 13 6 0 4.956317 7.167497 4.518551 14 6 0 3.554949 6.926142 5.049148 15 6 0 2.442645 8.032173 4.944391 16 6 0 1.083259 7.559969 4.602651 17 6 0 0.139098 8.436395 4.210771 18 6 0 0.379458 9.855995 4.369475 19 6 0 1.668220 10.259578 4.336122 20 6 0 2.682314 9.397536 4.456973 21 6 0 3.103888 7.548829 6.300882 22 6 0 2.323026 6.880679 7.361969 23 6 0 1.047587 5.474331 8.868866 24 6 0 1.335563 6.724872 9.341059 25 6 0 0.939870 7.282834 10.648888 26 6 0 0.403903 6.470872 11.656264 27 6 0 0.026694 7.010262 12.875432 28 6 0 0.187864 8.381327 13.106343 29 6 0 0.728825 9.202118 12.110843 30 6 0 1.100457 8.651710 10.894259 31 6 0 -0.199035 8.944595 14.368631 32 1 0 4.193046 5.666427 0.385205 33 1 0 5.989606 8.831715 2.412211 34 1 0 0.852064 6.506217 4.686094 35 1 0 -0.453307 10.488422 4.671856 36 1 0 3.744893 8.323837 6.708298 37 1 0 0.485872 4.683648 9.344127 38 1 0 0.287554 5.404392 11.498615 39 1 0 -0.386060 6.374505 13.650287 40 1 0 0.854249 10.263558 12.291987 41 1 0 1.519881 9.281023 10.118594 42 1 0 5.344819 8.140556 4.805505 43 1 0 5.602127 6.386913 4.928619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208324 0.000000 3 F 5.961302 5.294739 0.000000 4 O 2.854505 4.931119 4.231887 0.000000 5 H 3.745250 5.098779 4.336266 0.977940 0.000000 6 N 7.611988 7.011248 4.036835 4.815693 4.105766 7 N 5.596596 5.992512 4.019393 2.743286 1.925500 8 N 5.649473 6.189340 2.981905 2.948638 2.508287 9 N 2.566286 5.587373 5.303620 4.211032 5.163805 10 N 9.355289 11.599254 12.208000 11.763726 12.728393 11 C 6.848961 6.502082 4.477506 4.013420 3.154570 12 C 6.916323 6.794258 3.014991 4.248448 3.757200 13 C 4.688803 6.143557 2.788825 2.416777 2.489218 14 C 3.360715 4.916090 2.989549 1.376066 1.905919 15 C 3.717198 3.692479 2.419361 2.488607 2.934680 16 C 3.602744 2.338435 3.607020 2.807371 3.151844 17 C 4.703197 1.342615 3.994847 4.134300 4.373530 18 C 5.614545 2.404717 3.562151 5.050070 5.326493 19 C 5.817848 3.585934 2.341109 4.869797 5.122685 20 C 5.120129 4.061383 1.350515 3.804655 4.061240 21 C 2.868783 4.866266 3.246865 2.399961 3.205513 22 C 1.742523 5.005636 4.661613 2.913113 3.869538 23 C 1.714526 5.990620 7.050774 4.523140 5.441018 24 C 2.542846 6.110038 6.627189 4.952301 5.916139 25 C 3.989467 7.100014 7.664064 6.408919 7.374512 26 C 4.706027 8.062850 9.010719 7.374340 8.331366 27 C 6.081258 9.114456 10.044801 8.708762 9.670902 28 C 6.767042 9.315562 9.914332 9.180212 10.145694 29 C 6.299631 8.506695 8.714314 8.433879 9.385727 30 C 4.982979 7.370700 7.506923 7.048779 7.999739 31 C 8.198036 10.560846 11.166565 10.608405 11.573450 32 H 7.361093 6.764473 5.441380 4.592287 3.648920 33 H 7.420951 7.282003 2.761485 4.940040 4.601728 34 H 3.020905 2.591968 4.485391 2.428894 2.780225 35 H 6.241919 2.669731 4.491319 6.024022 6.347779 36 H 3.734613 5.610695 3.030639 3.326957 4.057060 37 H 2.446277 6.588352 8.087917 5.294068 6.157611 38 H 4.433331 8.166298 9.363986 7.229412 8.159333 39 H 6.778409 9.926457 11.065474 9.500541 10.452921 40 H 7.123323 8.915614 8.841439 9.050101 9.981231 41 H 4.919311 6.875178 6.569961 6.601846 7.521219 42 H 5.274623 6.506251 2.259319 3.352478 3.524231 43 H 4.702365 6.971454 3.832248 2.599079 2.703595 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181987 6.620937 6.150787 0.000000 10 N 15.678316 14.237926 13.681781 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410900 12 C 1.322655 2.200078 1.340549 7.194394 14.602511 13 C 3.609829 2.432717 1.452929 4.912330 12.370976 14 C 4.480621 2.871163 2.438414 3.779513 11.382498 15 C 4.923499 3.735778 3.286255 3.585358 10.939882 16 C 5.545493 4.219098 4.204076 3.989378 11.057405 17 C 6.140348 5.177275 5.143630 4.763484 11.238179 18 C 6.414922 5.851366 5.517212 5.014615 11.064599 19 C 5.670253 5.359340 4.752777 4.981013 11.298267 20 C 4.764357 4.266124 3.537184 4.479216 11.388769 21 C 5.778410 4.332117 3.760721 2.408605 9.954181 22 C 7.084287 5.394089 5.047188 1.301525 8.877407 23 C 9.193507 7.256051 7.183716 2.306981 7.768294 24 C 9.300251 7.567235 7.257600 1.376982 6.865846 25 C 10.626949 8.980617 8.586863 2.459327 5.390087 26 C 11.805651 10.039956 9.744844 3.737047 4.831788 27 C 13.039104 11.342125 10.982053 4.876593 3.509242 28 C 13.212416 11.691300 11.193845 5.074559 2.595220 29 C 12.178950 10.804416 10.209473 4.229191 3.510289 30 C 10.852779 9.431024 8.869507 2.845662 4.833025 31 C 14.570684 13.097426 12.564493 6.476492 1.159833 32 H 2.150652 2.100279 3.131275 8.562968 16.160908 33 H 2.150385 3.228120 2.128975 7.341933 14.525098 34 H 5.852841 4.200529 4.460019 4.096910 11.170331 35 H 7.452101 6.933218 6.600130 5.442088 10.772155 36 H 6.027940 4.878732 4.035734 2.571397 9.727532 37 H 10.054194 8.034315 8.076757 3.349824 7.731176 38 H 11.849550 9.953459 9.787603 4.091064 5.633148 39 H 13.949265 12.179284 11.880668 5.839038 3.491191 40 H 12.494392 11.279028 10.588686 4.862115 3.493132 41 H 10.075947 8.806495 8.150535 2.479008 5.649358 42 H 3.933459 3.307651 2.068636 4.962787 12.160908 43 H 4.155119 2.793255 2.085096 5.134236 12.484703 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056599 3.614558 1.517768 0.000000 15 C 4.658311 4.122779 2.692127 1.572100 0.000000 16 C 5.043886 5.040782 3.893801 2.590433 1.479085 17 C 5.771210 5.741005 4.991034 3.827763 2.451106 18 C 6.345640 5.883204 5.310168 4.373755 2.813111 19 C 5.827596 4.972168 4.517281 3.896145 2.435377 20 C 4.883515 3.909804 3.185585 2.686997 1.469433 21 C 5.477262 4.792693 2.598771 1.469024 1.584592 22 C 6.610914 6.176936 3.886066 2.620847 2.680472 23 C 8.506920 8.407930 6.088533 4.794253 4.887765 24 C 8.796814 8.380957 6.046682 4.835977 4.718618 25 C 10.195679 9.652200 7.329815 6.190553 5.946523 26 C 11.283945 10.869284 8.494511 7.334190 7.186332 27 C 12.574849 12.062247 9.703781 8.585242 8.353595 28 C 12.881636 12.172033 9.897560 8.852864 8.474869 29 C 11.949173 11.105985 8.924925 7.939432 7.460831 30 C 10.585369 9.802735 7.597381 6.570193 6.130761 31 C 14.277587 13.508683 11.258766 10.247893 9.829919 32 H 1.080213 3.136533 4.463221 4.873030 5.426494 33 H 3.150503 1.079563 2.876452 4.063522 4.430817 34 H 5.115694 5.456983 4.160559 2.759299 2.219280 35 H 7.404693 6.933280 6.349494 5.375714 3.807095 36 H 5.950308 4.890339 2.756749 2.177707 2.211852 37 H 9.280717 9.331923 7.031399 5.735403 5.865088 38 H 11.217486 10.981414 8.580628 7.388316 7.382920 39 H 13.427807 12.997892 10.609356 9.477101 9.302799 40 H 12.372927 11.386716 9.318738 8.419670 7.841509 41 H 9.908137 8.997590 6.901925 5.948634 5.402176 42 H 4.145740 2.666378 1.086333 2.176649 2.907516 43 H 3.904298 3.175112 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336453 0.000000 21 C 2.639517 3.734476 4.059047 3.642744 2.644890 22 C 3.100370 4.137613 4.645964 4.582737 3.860396 23 C 4.748868 5.594374 6.315845 6.620388 6.126065 24 C 4.818045 5.539015 5.952707 6.136302 5.728103 25 C 6.054284 6.589483 6.809277 7.017301 6.771107 26 C 7.169457 7.705113 8.034734 8.338901 8.098538 27 C 8.358075 8.781961 8.976299 9.282913 9.144499 28 C 8.590060 8.895875 8.862517 9.090437 9.059060 29 C 7.693844 7.958973 7.776786 7.902340 7.901648 30 C 6.385650 6.755707 6.674050 6.776190 6.670621 31 C 9.946650 10.176184 10.057257 10.289172 10.331907 32 H 5.571636 6.224321 6.926063 6.563652 5.725625 33 H 5.521558 6.133477 6.029411 4.941114 3.929299 34 H 1.082038 2.111833 3.397737 3.856981 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478726 4.387717 4.375357 3.699579 2.711156 37 H 5.577785 6.368257 7.177162 7.587427 7.136482 38 H 7.268699 7.894792 8.405346 8.762441 8.441848 39 H 9.242508 9.676344 9.941844 10.298909 10.152372 40 H 8.154001 8.316010 7.947184 7.997397 8.091926 41 H 5.794678 6.125547 5.889272 5.866563 5.780898 42 H 4.305708 5.247929 5.271400 4.269421 2.964862 43 H 4.680009 5.878807 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539835 1.475911 0.000000 26 C 6.093606 4.721435 3.029358 2.508522 1.400482 27 C 7.279003 5.973961 4.410655 3.779733 2.421918 28 C 7.450540 6.309413 5.210178 4.270646 2.794867 29 C 6.490758 5.521084 4.950598 3.765181 2.421881 30 C 5.131199 4.136218 3.768389 2.486044 1.399935 31 C 8.828706 7.727474 6.621497 5.706019 4.230254 32 H 6.302772 7.324385 9.050045 9.460065 10.887567 33 H 5.009484 6.461459 8.796817 8.608591 9.784770 34 H 2.960623 3.076404 4.312609 4.685113 6.013797 35 H 4.893727 5.287773 6.708851 6.258261 6.923991 36 H 1.085133 2.128778 4.479196 3.910625 4.947736 37 H 4.931998 3.482963 1.080081 2.211013 2.943515 38 H 6.288623 4.840910 2.738270 2.738072 2.162428 39 H 8.220251 6.865734 5.072243 4.653621 3.404636 40 H 6.951545 6.156805 5.889977 4.632703 3.404676 41 H 4.481574 3.742416 4.034326 2.678142 2.147181 42 H 2.758272 4.153797 6.487362 6.216876 7.367794 43 H 3.078044 4.113089 6.091157 6.147146 7.433760 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399684 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454026 1.435387 2.454556 3.720984 32 H 11.918117 13.235187 13.610272 12.727629 11.354129 33 H 11.055595 12.180026 12.174873 11.039769 9.791901 34 H 6.984652 8.246245 8.652039 7.899998 6.573139 35 H 8.102930 8.923378 8.717311 7.641371 6.671281 36 H 6.251245 7.320111 7.320569 6.249443 4.962138 37 H 2.923502 4.253715 5.283550 5.303802 4.304200 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407089 3.871833 40 H 3.871876 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145007 1.083332 42 H 8.610076 9.730558 9.775279 8.706451 7.439679 43 H 8.502340 9.727582 10.008351 9.124626 7.809174 31 32 33 34 35 31 C 0.000000 32 H 15.019087 0.000000 33 H 13.463581 4.165985 0.000000 34 H 10.040021 5.510450 6.080528 0.000000 35 H 9.822195 7.950825 7.025796 4.190722 0.000000 36 H 8.638322 6.873440 4.873710 3.970077 5.143676 37 H 6.623474 9.745321 9.774918 5.015289 7.510498 38 H 4.583318 11.782589 11.261558 6.924098 8.544055 39 H 2.675138 14.051050 13.152238 9.050252 9.876288 40 H 2.676101 13.192901 11.226400 8.483350 7.734770 41 H 4.596811 10.721473 8.920127 6.136578 5.917621 42 H 11.083059 5.194896 2.573190 4.782276 6.256884 43 H 11.371414 4.811156 3.529803 4.757746 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589650 2.280487 0.000000 39 H 8.309987 4.707683 2.454499 0.000000 40 H 6.579964 6.321469 4.956013 4.302101 0.000000 41 H 4.182942 4.775440 4.295504 4.955130 2.476303 42 H 2.492786 7.493909 8.823845 10.686070 8.984419 43 H 3.219977 6.969497 8.507342 10.579510 9.580705 41 42 43 41 H 0.000000 42 H 6.645280 0.000000 43 H 7.209470 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251302 0.0642733 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1513470642 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1172212671 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000003 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3211 3167. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 1995 751. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001734 -0.000000346 0.000000165 2 9 -0.000000067 -0.000002567 -0.000000163 3 9 -0.000001455 0.000001066 -0.000000027 4 8 0.000001541 0.000000535 0.000000153 5 1 0.000001742 0.000000644 0.000000232 6 7 0.000000404 0.000001902 0.000000115 7 7 0.000001401 0.000001413 0.000000252 8 7 0.000000573 0.000001745 0.000000138 9 7 -0.000000097 0.000000092 0.000000013 10 7 -0.000001839 -0.000001351 -0.000000171 11 6 0.000001191 0.000001347 0.000000245 12 6 0.000000007 0.000002096 0.000000248 13 6 0.000000483 0.000001925 0.000000106 14 6 0.000000576 0.000000807 0.000000114 15 6 -0.000000098 0.000000199 -0.000000011 16 6 0.000000109 -0.000000968 -0.000000071 17 6 -0.000000675 -0.000001658 -0.000000205 18 6 -0.000001458 -0.000001459 -0.000000221 19 6 -0.000001714 -0.000000669 -0.000000160 20 6 -0.000001289 0.000000366 -0.000000202 21 6 0.000000115 0.000000669 0.000000038 22 6 0.000000460 0.000000103 0.000000048 23 6 0.000001483 -0.000000679 0.000000092 24 6 0.000000489 -0.000000508 -0.000000009 25 6 0.000000052 -0.000000650 -0.000000058 26 6 0.000000584 -0.000000988 0.000000031 27 6 0.000000148 -0.000001025 -0.000000011 28 6 -0.000000963 -0.000000999 -0.000000025 29 6 -0.000001568 -0.000000779 -0.000000080 30 6 -0.000001002 -0.000000482 -0.000000105 31 6 -0.000001254 -0.000001419 -0.000000583 32 1 0.000001735 0.000001066 0.000000219 33 1 -0.000000659 0.000002513 0.000000110 34 1 0.000000899 -0.000001170 0.000000015 35 1 -0.000002040 -0.000002066 -0.000000318 36 1 -0.000000517 0.000001152 0.000000051 37 1 0.000002031 -0.000001062 0.000000100 38 1 0.000001406 -0.000001092 0.000000056 39 1 0.000000580 -0.000001427 -0.000000078 40 1 -0.000002287 -0.000000621 -0.000000281 41 1 -0.000001436 -0.000000256 -0.000000163 42 1 -0.000000293 0.000002198 0.000000136 43 1 0.000000968 0.000002403 0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002567 RMS 0.000001014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000070 Search for a local minimum. Step number 55 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 55 DE= -7.28D-12 DEPred=-2.87D-11 R= 2.54D-01 Trust test= 2.54D-01 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00181 0.00221 0.00519 0.00964 0.01128 Eigenvalues --- 0.01220 0.01538 0.01560 0.01592 0.01809 Eigenvalues --- 0.01873 0.01924 0.01953 0.02046 0.02098 Eigenvalues --- 0.02119 0.02138 0.02155 0.02163 0.02197 Eigenvalues --- 0.02212 0.02220 0.02237 0.02248 0.02369 Eigenvalues --- 0.02466 0.02520 0.02549 0.02590 0.02778 Eigenvalues --- 0.02818 0.03372 0.04933 0.05224 0.05300 Eigenvalues --- 0.05481 0.05863 0.06516 0.06716 0.07017 Eigenvalues --- 0.07682 0.08236 0.09138 0.09885 0.12118 Eigenvalues --- 0.13025 0.14747 0.15805 0.15859 0.15951 Eigenvalues --- 0.15990 0.16000 0.16008 0.16011 0.16110 Eigenvalues --- 0.16647 0.17667 0.19219 0.20362 0.20774 Eigenvalues --- 0.22004 0.22158 0.22823 0.22940 0.23810 Eigenvalues --- 0.23972 0.24353 0.24562 0.24594 0.24948 Eigenvalues --- 0.25011 0.25166 0.25523 0.25993 0.27748 Eigenvalues --- 0.28980 0.29792 0.30410 0.30775 0.32330 Eigenvalues --- 0.33196 0.33554 0.34332 0.34746 0.34969 Eigenvalues --- 0.35055 0.35147 0.35245 0.35353 0.35414 Eigenvalues --- 0.35432 0.35446 0.35625 0.35694 0.35772 Eigenvalues --- 0.35984 0.36075 0.36676 0.40441 0.40771 Eigenvalues --- 0.42157 0.42544 0.44077 0.45808 0.46467 Eigenvalues --- 0.46617 0.47800 0.48324 0.48965 0.50296 Eigenvalues --- 0.50524 0.51274 0.51602 0.52448 0.53308 Eigenvalues --- 0.54997 0.56479 0.56805 0.58156 0.60733 Eigenvalues --- 0.64423 0.68196 1.28358 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.07900809D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80866121D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79507 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 0.00000 0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 -0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79148 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 -0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 -0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 -0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 -0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 -0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 -0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 -0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 -0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 -0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 -0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 -0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.19278 A45 2.02782 0.00000 0.00000 -0.00000 -0.00000 2.02782 A46 2.13211 0.00000 0.00000 -0.00000 -0.00000 2.13210 A47 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A48 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A49 1.99223 -0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19564 -0.00000 0.00000 -0.00000 -0.00000 2.19564 A51 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A52 1.93193 0.00000 0.00000 -0.00000 -0.00000 1.93193 A53 2.10260 -0.00000 0.00000 0.00000 0.00000 2.10260 A54 2.24859 -0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99686 0.00000 0.00000 -0.00000 -0.00000 1.99686 A56 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A57 2.20841 -0.00000 0.00000 -0.00000 -0.00000 2.20841 A58 2.11860 -0.00000 0.00000 -0.00000 -0.00000 2.11860 A59 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A60 2.07686 -0.00000 0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A62 2.10217 -0.00000 0.00000 -0.00000 -0.00000 2.10217 A63 2.07330 0.00000 0.00000 0.00000 0.00000 2.07331 A64 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 -0.00000 0.00000 0.00000 0.00000 2.09943 A66 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A67 2.09649 0.00000 0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 -0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A71 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A72 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09956 A73 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A74 2.07937 0.00000 0.00000 -0.00000 -0.00000 2.07937 A75 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A76 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 A77 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D1 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D2 3.13355 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D3 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00837 D4 3.12251 -0.00000 0.00000 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D23 2.27333 0.00000 0.00000 0.00002 0.00002 2.27335 D24 0.12137 0.00000 0.00000 0.00002 0.00002 0.12139 D25 -1.95183 -0.00000 0.00000 0.00002 0.00002 -1.95180 D26 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00409 D27 -3.13128 0.00000 0.00000 0.00000 0.00000 -3.13128 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D30 1.17320 0.00000 0.00000 0.00000 0.00000 1.17320 D31 -1.31925 0.00000 0.00000 0.00000 0.00000 -1.31925 D32 -2.62473 0.00000 0.00000 0.00000 0.00000 -2.62472 D33 -3.00036 0.00000 0.00000 0.00000 0.00000 -3.00036 D34 0.79037 -0.00000 0.00000 0.00000 0.00000 0.79037 D35 -0.51510 0.00000 0.00000 0.00000 0.00000 -0.51510 D36 -0.90243 0.00000 0.00000 0.00000 0.00000 -0.90243 D37 2.88830 0.00000 0.00000 0.00000 0.00000 2.88831 D38 1.58283 0.00000 0.00000 0.00000 0.00000 1.58283 D39 -0.03395 -0.00000 0.00000 0.00000 0.00000 -0.03395 D40 -2.58419 -0.00000 0.00000 0.00001 0.00001 -2.58419 D41 2.44759 -0.00000 0.00000 0.00000 0.00000 2.44759 D42 -0.10265 -0.00000 0.00000 0.00001 0.00001 -0.10265 D43 0.07933 0.00000 0.00000 -0.00000 -0.00000 0.07933 D44 2.67346 0.00000 0.00000 -0.00000 -0.00000 2.67346 D45 -2.39485 0.00000 0.00000 -0.00000 -0.00000 -2.39486 D46 0.19927 0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89190 -0.00000 0.00000 0.00000 0.00000 -2.89189 D48 0.26651 -0.00000 0.00000 0.00001 0.00001 0.26652 D49 -0.27040 -0.00000 0.00000 -0.00000 -0.00000 -0.27040 D50 2.88801 0.00000 0.00000 0.00000 0.00000 2.88801 D51 2.28729 -0.00000 0.00000 0.00001 0.00001 2.28729 D52 -0.83749 -0.00000 0.00000 0.00001 0.00001 -0.83748 D53 0.05086 -0.00000 0.00000 -0.00001 -0.00001 0.05085 D54 3.08344 0.00000 0.00000 -0.00001 -0.00001 3.08344 D55 -2.52204 -0.00000 0.00000 -0.00000 -0.00000 -2.52204 D56 0.51054 0.00000 0.00000 -0.00000 -0.00000 0.51054 D57 1.21009 0.00000 0.00000 -0.00000 -0.00000 1.21009 D58 -2.04051 0.00000 0.00000 -0.00000 -0.00000 -2.04052 D59 -0.22674 0.00000 0.00000 0.00000 0.00000 -0.22674 D60 -2.56738 0.00000 0.00000 0.00000 0.00000 -2.56738 D61 2.28238 0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 0.00000 0.00000 0.00000 0.00000 -0.05826 D63 3.13135 0.00000 0.00000 0.00000 0.00000 3.13135 D64 -0.20465 0.00000 0.00000 -0.00000 -0.00000 -0.20465 D65 -0.02725 -0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 0.00000 0.00000 -0.00000 -0.00000 -2.84012 D68 0.47926 -0.00000 0.00000 -0.00000 -0.00000 0.47926 D69 0.49219 0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47161 -0.00000 0.00000 0.00000 0.00000 -2.47161 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 0.00000 -0.00000 -0.00000 2.69418 D73 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 D74 -0.25339 -0.00000 0.00000 0.00000 0.00000 -0.25339 D75 -0.06645 0.00000 0.00000 0.00004 0.00004 -0.06640 D76 3.05894 0.00000 0.00000 0.00004 0.00004 3.05898 D77 1.26687 0.00000 0.00000 0.00004 0.00004 1.26691 D78 -1.89093 0.00000 0.00000 0.00004 0.00004 -1.89089 D79 -2.68230 0.00000 0.00000 0.00004 0.00004 -2.68227 D80 0.44309 0.00000 0.00000 0.00004 0.00004 0.44312 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D83 -3.12162 0.00000 0.00000 0.00000 0.00000 -3.12162 D84 0.00999 -0.00000 0.00000 0.00000 0.00000 0.00999 D85 -2.95339 0.00000 0.00000 0.00001 0.00001 -2.95338 D86 0.18860 0.00000 0.00000 0.00002 0.00002 0.18862 D87 0.19860 0.00000 0.00000 0.00002 0.00002 0.19861 D88 -2.94259 0.00000 0.00000 0.00002 0.00002 -2.94258 D89 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02164 0.00000 0.00000 0.00000 0.00000 0.02165 D91 0.00882 0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12035 0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13578 0.00000 0.00000 -0.00000 -0.00000 3.13578 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12459 0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 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 0.000044 0.000004 NO Predicted change in Energy=-3.304601D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702956 5.253390 7.300014 2 9 0 -1.095072 8.018827 3.886742 3 9 0 3.921182 9.708266 4.018129 4 8 0 3.114584 5.637891 4.848964 5 1 0 3.291200 5.419322 3.912267 6 7 0 5.238974 7.464278 0.932046 7 7 0 4.373413 6.037489 2.444534 8 7 0 4.968063 7.082773 3.068121 9 7 0 2.058812 7.509263 8.470582 10 7 0 -0.511824 9.399533 15.388627 11 6 0 4.559814 6.315756 1.166657 12 6 0 5.473100 7.920320 2.151320 13 6 0 4.956321 7.167476 4.518531 14 6 0 3.554957 6.926129 5.049144 15 6 0 2.442662 8.032172 4.944410 16 6 0 1.083266 7.559983 4.602689 17 6 0 0.139109 8.436419 4.210823 18 6 0 0.379486 9.856016 4.369526 19 6 0 1.668251 10.259585 4.336155 20 6 0 2.682338 9.397534 4.456990 21 6 0 3.103918 7.548812 6.300888 22 6 0 2.323059 6.880663 7.361978 23 6 0 1.047640 5.474307 8.868885 24 6 0 1.335589 6.724859 9.341064 25 6 0 0.939876 7.282829 10.648884 26 6 0 0.403934 6.470866 11.656272 27 6 0 0.026703 7.010265 12.875430 28 6 0 0.187823 8.381339 13.106317 29 6 0 0.728759 9.202131 12.110805 30 6 0 1.100415 8.651715 10.894232 31 6 0 -0.199100 8.944616 14.368594 32 1 0 4.192970 5.666470 0.385175 33 1 0 5.989636 8.831686 2.412200 34 1 0 0.852061 6.506233 4.686136 35 1 0 -0.453268 10.488452 4.671920 36 1 0 3.744935 8.323812 6.708301 37 1 0 0.485937 4.683619 9.344151 38 1 0 0.287624 5.404380 11.498641 39 1 0 -0.386031 6.374506 13.650295 40 1 0 0.854144 10.263578 12.291931 41 1 0 1.519818 9.281030 10.118557 42 1 0 5.344836 8.140528 4.805489 43 1 0 5.602129 6.386881 4.928585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208361 0.000000 3 F 5.961310 5.294740 0.000000 4 O 2.854502 4.931119 4.231884 0.000000 5 H 3.745248 5.098770 4.336257 0.977940 0.000000 6 N 7.611994 7.011269 4.036826 4.815700 4.105774 7 N 5.596591 5.992495 4.019368 2.743285 1.925501 8 N 5.649468 6.189342 2.981893 2.948639 2.508291 9 N 2.566286 5.587327 5.303619 4.211034 5.163803 10 N 9.355288 11.599133 12.207992 11.763728 12.728390 11 C 6.848965 6.502080 4.477484 4.013424 3.154576 12 C 6.916325 6.794283 3.014992 4.248455 3.757208 13 C 4.688790 6.143558 2.788822 2.416777 2.489221 14 C 3.360711 4.916089 2.989548 1.376067 1.905918 15 C 3.717212 3.692479 2.419361 2.488609 2.934675 16 C 3.602770 2.338435 3.607021 2.807373 3.151837 17 C 4.703232 1.342615 3.994847 4.134300 4.373521 18 C 5.614579 2.404717 3.562152 5.050070 5.326483 19 C 5.817874 3.585934 2.341109 4.869796 5.122674 20 C 5.120146 4.061384 1.350514 3.804655 4.061232 21 C 2.868782 4.866264 3.246867 2.399962 3.205512 22 C 1.742522 5.005627 4.661616 2.913114 3.869537 23 C 1.714526 5.990621 7.050779 4.523138 5.441015 24 C 2.542846 6.110000 6.627190 4.952301 5.916137 25 C 3.989467 7.099948 7.664061 6.408919 7.374509 26 C 4.706027 8.062803 9.010717 7.374342 8.331366 27 C 6.081258 9.114389 10.044797 8.708764 9.670901 28 C 6.767041 9.315460 9.914326 9.180213 10.145691 29 C 6.299630 8.506573 8.714307 8.433879 9.385722 30 C 4.982979 7.370592 7.506918 7.048779 7.999733 31 C 8.198036 10.560732 11.166557 10.608407 11.573446 32 H 7.361100 6.764462 5.441355 4.592292 3.648924 33 H 7.420953 7.282040 2.761504 4.940047 4.601737 34 H 3.020926 2.591968 4.485393 2.428898 2.780225 35 H 6.241959 2.669732 4.491319 6.024023 6.347770 36 H 3.734607 5.610694 3.030644 3.326958 4.057061 37 H 2.446277 6.588362 8.087923 5.294065 6.157607 38 H 4.433332 8.166284 9.363986 7.229415 8.159336 39 H 6.778410 9.926404 11.065471 9.500544 10.452923 40 H 7.123321 8.915467 8.841430 9.050101 9.981223 41 H 4.919310 6.875051 6.569954 6.601844 7.521211 42 H 5.274609 6.506252 2.259320 3.352477 3.524234 43 H 4.702342 6.971455 3.832246 2.599077 2.703602 6 7 8 9 10 6 N 0.000000 7 N 2.252230 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181991 6.620933 6.150790 0.000000 10 N 15.678317 14.237922 13.681791 7.618441 0.000000 11 C 1.354770 1.321040 2.090585 7.811964 15.410893 12 C 1.322655 2.200077 1.340549 7.194401 14.602524 13 C 3.609828 2.432718 1.452929 4.912339 12.371001 14 C 4.480626 2.871158 2.438414 3.779514 11.382501 15 C 4.923508 3.735765 3.286255 3.585340 10.939851 16 C 5.545510 4.219086 4.204078 3.989343 11.057338 17 C 6.140363 5.177256 5.143630 4.763446 11.238087 18 C 6.414928 5.851342 5.517207 5.014583 11.064511 19 C 5.670252 5.359313 4.752768 4.980994 11.298210 20 C 4.764357 4.266101 3.537176 4.479204 11.388738 21 C 5.778414 4.332111 3.760720 2.408606 9.954183 22 C 7.084291 5.394085 5.047188 1.301525 8.877408 23 C 9.193512 7.256047 7.183714 2.306981 7.768292 24 C 9.300254 7.567231 7.257602 1.376982 6.865845 25 C 10.626951 8.980613 8.586867 2.459327 5.390087 26 C 11.805655 10.039955 9.744847 3.737046 4.831788 27 C 13.039107 11.342124 10.982058 4.876592 3.509241 28 C 13.212418 11.691296 11.193853 5.074560 2.595220 29 C 12.178950 10.804410 10.209482 4.229193 3.510289 30 C 10.852779 9.431018 8.869515 2.845664 4.833025 31 C 14.570685 13.097423 12.564503 6.476492 1.159833 32 H 2.150652 2.100279 3.131275 8.562962 16.160892 33 H 2.150385 3.228120 2.128976 7.341946 14.525119 34 H 5.852866 4.200527 4.460028 4.096870 11.170258 35 H 7.452107 6.933194 6.600125 5.442053 10.772046 36 H 6.027941 4.878726 4.035732 2.571407 9.727550 37 H 10.054200 8.034311 8.076754 3.349824 7.731174 38 H 11.849556 9.953460 9.787604 4.091061 5.633148 39 H 13.949270 12.179284 11.880672 5.839037 3.491190 40 H 12.494390 11.279021 10.588698 4.862118 3.493132 41 H 10.075945 8.806486 8.150544 2.479011 5.649359 42 H 3.933457 3.307650 2.068635 4.962797 12.160936 43 H 4.155115 2.793264 2.085097 5.134255 12.484750 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537228 0.000000 14 C 4.056599 3.614564 1.517768 0.000000 15 C 4.658308 4.122793 2.692128 1.572100 0.000000 16 C 5.043887 5.040803 3.893802 2.590433 1.479085 17 C 5.771203 5.741026 4.991035 3.827763 2.451106 18 C 6.345625 5.883219 5.310167 4.373755 2.813111 19 C 5.827576 4.972177 4.517278 3.896144 2.435376 20 C 4.883499 3.909812 3.185584 2.686996 1.469434 21 C 5.477260 4.792698 2.598770 1.469024 1.584590 22 C 6.610914 6.176941 3.886067 2.620847 2.680469 23 C 8.506921 8.407934 6.088528 4.794251 4.887766 24 C 8.796813 8.380964 6.046687 4.835978 4.718606 25 C 10.195675 9.652208 7.329826 6.190555 5.946503 26 C 11.283945 10.869291 8.494518 7.334190 7.186319 27 C 12.574848 12.062254 9.703793 8.585243 8.353576 28 C 12.881630 12.172044 9.897580 8.852867 8.474841 29 C 11.949164 11.105997 8.924950 7.939436 7.460797 30 C 10.585360 9.802746 7.597403 6.570196 6.130729 31 C 14.277580 13.508695 11.258789 10.247896 9.829888 32 H 1.080214 3.136533 4.463223 4.873029 5.426486 33 H 3.150503 1.079563 2.876450 4.063531 4.430839 34 H 5.115706 5.457008 4.160563 2.759300 2.219281 35 H 7.404677 6.933294 6.349493 5.375714 3.807095 36 H 5.950305 4.890342 2.756748 2.177707 2.211850 37 H 9.280719 9.331927 7.031392 5.735401 5.865092 38 H 11.217491 10.981418 8.580627 7.388315 7.382914 39 H 13.427808 12.997899 10.609365 9.477102 9.302784 40 H 12.372914 11.386729 9.318768 8.419674 7.841468 41 H 9.908124 8.997602 6.901952 5.948638 5.402137 42 H 4.145739 2.666376 1.086333 2.176648 2.907516 43 H 3.904302 3.175104 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448525 0.000000 19 C 2.775086 2.382838 1.350888 0.000000 20 C 2.440257 2.729900 2.349678 1.336453 0.000000 21 C 2.639514 3.734475 4.059049 3.642747 2.644893 22 C 3.100361 4.137607 4.645963 4.582739 3.860398 23 C 4.748867 5.594378 6.315856 6.620399 6.126072 24 C 4.818019 5.538987 5.952686 6.136292 5.728098 25 C 6.054242 6.589432 6.809233 7.017275 6.771092 26 C 7.169429 7.705078 8.034706 8.338885 8.098529 27 C 8.358036 8.781911 8.976255 9.282887 9.144483 28 C 8.590002 8.895797 8.862444 9.090391 9.059034 29 C 7.693773 7.958876 7.776693 7.902281 7.901616 30 C 6.385584 6.755620 6.673969 6.776139 6.670592 31 C 9.946586 10.176097 10.057175 10.289120 10.331878 32 H 5.571631 6.224307 6.926039 6.563624 5.725603 33 H 5.521588 6.133510 6.029442 4.941141 3.929322 34 H 1.082038 2.111833 3.397736 3.856981 3.429583 35 H 3.307819 2.185031 1.088529 2.160083 3.326909 36 H 3.478724 4.387717 4.375360 3.699583 2.711161 37 H 5.577790 6.368269 7.177180 7.587443 7.136492 38 H 7.268688 7.894783 8.405343 8.762440 8.441847 39 H 9.242476 9.676305 9.941810 10.298889 10.152361 40 H 8.153918 8.315893 7.947069 7.997322 8.091886 41 H 5.794599 6.125442 5.889170 5.866496 5.780861 42 H 4.305709 5.247930 5.271401 4.269421 2.964862 43 H 4.680010 5.878807 6.294716 5.551955 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217240 1.367387 0.000000 25 C 4.864041 3.588688 2.539835 1.475911 0.000000 26 C 6.093605 4.721434 3.029359 2.508522 1.400482 27 C 7.279003 5.973960 4.410656 3.779733 2.421917 28 C 7.450542 6.309413 5.210178 4.270646 2.794867 29 C 6.490762 5.521084 4.950597 3.765181 2.421881 30 C 5.131202 4.136219 3.768387 2.486043 1.399935 31 C 8.828708 7.727474 6.621496 5.706019 4.230254 32 H 6.302769 7.324385 9.050047 9.460062 10.887560 33 H 5.009493 6.461468 8.796823 8.608602 9.784784 34 H 2.960617 3.076388 4.312599 4.685078 6.013749 35 H 4.893729 5.287773 6.708866 6.258239 6.923941 36 H 1.085133 2.128780 4.479196 3.910631 4.947746 37 H 4.931998 3.482963 1.080081 2.211013 2.943515 38 H 6.288620 4.840908 2.738272 2.738071 2.162427 39 H 8.220251 6.865733 5.072243 4.653621 3.404636 40 H 6.951549 6.156806 5.889975 4.632703 3.404676 41 H 4.481578 3.742417 4.034324 2.678142 2.147181 42 H 2.758271 4.153797 6.487357 6.216881 7.367807 43 H 3.078045 4.113091 6.091151 6.147159 7.433784 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918116 13.235182 13.610259 12.727610 11.354112 33 H 11.055605 12.180038 12.174891 11.039792 9.791922 34 H 6.984616 8.246199 8.651975 7.899923 6.573068 35 H 8.102898 8.923325 8.717223 7.641257 6.671184 36 H 6.251249 7.320118 7.320584 6.249465 4.962159 37 H 2.923504 4.253716 5.283549 5.303799 4.304198 38 H 1.084329 2.131313 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156988 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084066 2.147630 41 H 3.392165 3.871191 3.392693 2.145007 1.083332 42 H 8.610082 9.730569 9.775301 8.706481 7.439705 43 H 8.502356 9.727606 10.008390 9.124673 7.809216 31 32 33 34 35 31 C 0.000000 32 H 15.019072 0.000000 33 H 13.463601 4.165985 0.000000 34 H 10.039952 5.510458 6.080559 0.000000 35 H 9.822093 7.950800 7.025825 4.190722 0.000000 36 H 8.638339 6.873436 4.873715 3.970071 5.143678 37 H 6.623473 9.745325 9.774922 5.015284 7.510522 38 H 4.583318 11.782595 11.261562 6.924081 8.544052 39 H 2.675138 14.051049 13.152248 9.050213 9.876248 40 H 2.676101 13.192877 11.226427 8.483263 7.734627 41 H 4.596811 10.721451 8.920152 6.136497 5.917498 42 H 11.083084 5.194895 2.573188 4.782279 6.256884 43 H 11.371457 4.811163 3.529791 4.757749 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589646 2.280493 0.000000 39 H 8.309991 4.707685 2.454500 0.000000 40 H 6.579991 6.321465 4.956013 4.302101 0.000000 41 H 4.182972 4.775437 4.295504 4.955130 2.476303 42 H 2.492783 7.493902 8.823841 10.686077 8.984457 43 H 3.219978 6.969487 8.507344 10.579529 9.580762 41 42 43 41 H 0.000000 42 H 6.645313 0.000000 43 H 7.209519 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251319 0.0642736 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1524562734 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1183304485 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000027 -0.000008 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2481 1708. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3337 1233. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001606 -0.000000365 0.000000148 2 9 -0.000000077 -0.000002524 -0.000000195 3 9 -0.000001119 0.000001154 -0.000000227 4 8 0.000001517 0.000000666 -0.000000082 5 1 0.000001775 0.000000681 0.000000477 6 7 0.000000657 0.000002016 0.000000192 7 7 0.000001257 0.000001101 0.000000189 8 7 0.000000933 0.000001847 0.000000264 9 7 0.000000164 0.000000123 0.000000036 10 7 -0.000001776 -0.000001305 -0.000000056 11 6 0.000001217 0.000001415 0.000000362 12 6 -0.000000364 0.000002312 -0.000000343 13 6 0.000000488 0.000001995 0.000000114 14 6 0.000000370 0.000000799 0.000000418 15 6 -0.000000256 -0.000000059 -0.000000439 16 6 0.000000188 -0.000000809 -0.000000020 17 6 -0.000000588 -0.000001991 -0.000000159 18 6 -0.000001640 -0.000001241 -0.000000273 19 6 -0.000001906 -0.000000200 -0.000000293 20 6 -0.000001390 -0.000000323 0.000000440 21 6 0.000000277 0.000000799 0.000000000 22 6 0.000000445 0.000000210 0.000000039 23 6 0.000001323 -0.000000826 -0.000000017 24 6 0.000000558 -0.000000453 0.000000050 25 6 -0.000000056 -0.000000725 -0.000000092 26 6 0.000000535 -0.000001160 0.000000016 27 6 -0.000000024 -0.000001278 0.000000038 28 6 -0.000000888 -0.000000930 -0.000000045 29 6 -0.000001340 -0.000000559 -0.000000211 30 6 -0.000000996 -0.000000329 -0.000000067 31 6 -0.000001346 -0.000001482 -0.000000604 32 1 0.000001786 0.000001057 0.000000350 33 1 -0.000000664 0.000002377 0.000000196 34 1 0.000000994 -0.000001035 -0.000000022 35 1 -0.000002006 -0.000002193 -0.000000339 36 1 -0.000000579 0.000001031 0.000000064 37 1 0.000002023 -0.000001004 0.000000112 38 1 0.000001339 -0.000000982 0.000000053 39 1 0.000000543 -0.000001415 -0.000000132 40 1 -0.000002185 -0.000000672 -0.000000257 41 1 -0.000001385 -0.000000289 -0.000000085 42 1 -0.000000263 0.000002118 0.000000155 43 1 0.000000850 0.000002450 0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002524 RMS 0.000001018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000107 Search for a local minimum. Step number 56 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 56 DE= 5.82D-11 DEPred=-3.30D-11 R=-1.76D+00 Trust test=-1.76D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00172 0.00207 0.00309 0.00982 0.01119 Eigenvalues --- 0.01232 0.01536 0.01545 0.01584 0.01809 Eigenvalues --- 0.01874 0.01944 0.01976 0.02050 0.02097 Eigenvalues --- 0.02106 0.02140 0.02155 0.02163 0.02196 Eigenvalues --- 0.02212 0.02219 0.02231 0.02255 0.02376 Eigenvalues --- 0.02453 0.02509 0.02539 0.02601 0.02730 Eigenvalues --- 0.02867 0.03366 0.05044 0.05264 0.05387 Eigenvalues --- 0.05552 0.05959 0.06543 0.06872 0.07069 Eigenvalues --- 0.07720 0.08252 0.09161 0.10002 0.12117 Eigenvalues --- 0.12944 0.15082 0.15814 0.15881 0.15961 Eigenvalues --- 0.15994 0.16001 0.16008 0.16019 0.16109 Eigenvalues --- 0.16754 0.17781 0.19255 0.20238 0.20769 Eigenvalues --- 0.22005 0.22415 0.22782 0.22937 0.23787 Eigenvalues --- 0.23982 0.24368 0.24544 0.24681 0.24941 Eigenvalues --- 0.25011 0.25196 0.25505 0.25995 0.27849 Eigenvalues --- 0.28874 0.30071 0.30464 0.30855 0.32298 Eigenvalues --- 0.33054 0.33386 0.34390 0.34746 0.34992 Eigenvalues --- 0.35087 0.35154 0.35249 0.35350 0.35408 Eigenvalues --- 0.35434 0.35440 0.35617 0.35656 0.35769 Eigenvalues --- 0.35985 0.36069 0.36522 0.40524 0.40880 Eigenvalues --- 0.42158 0.42540 0.43959 0.45812 0.46556 Eigenvalues --- 0.46677 0.47890 0.48326 0.49014 0.50312 Eigenvalues --- 0.50593 0.51260 0.51873 0.52472 0.53331 Eigenvalues --- 0.54967 0.56528 0.56810 0.58235 0.60754 Eigenvalues --- 0.64448 0.67978 1.28397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-2.05632810D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.44854 0.55146 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 -0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 -0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56015 R8 2.49946 -0.00000 -0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 -0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 -0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 -0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 -0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 -0.00000 -0.00000 -0.00000 2.79507 R24 2.77683 -0.00000 -0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54457 -0.00000 -0.00000 -0.00000 -0.00000 2.54457 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73731 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79148 0.00000 -0.00000 0.00000 -0.00000 2.79148 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 -0.00000 -0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 -0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 -0.00000 0.00000 2.64502 R42 2.04837 -0.00000 -0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 0.00000 0.00000 -0.00000 0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 -0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 -0.00000 -0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86583 -0.00000 0.00000 0.00000 0.00000 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-3.13237 D90 0.02165 -0.00000 -0.00000 0.00000 -0.00000 0.02165 D91 0.00882 0.00000 -0.00000 0.00000 0.00000 0.00882 D92 -3.12035 -0.00000 -0.00000 0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 0.00000 -0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 -0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 -0.00000 0.00000 -0.00685 D96 3.13578 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 0.00000 0.00000 -0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 -0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 -0.00000 0.00000 -0.00419 D105 0.00326 0.00000 -0.00000 0.00000 0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D108 -0.00183 0.00000 -0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 0.00000 0.00000 0.00155 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 0.000023 0.000004 NO Predicted change in Energy=-4.418896D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702921 5.253406 7.299999 2 9 0 -1.095073 8.018812 3.886709 3 9 0 3.921172 9.708275 4.018127 4 8 0 3.114587 5.637895 4.848968 5 1 0 3.291220 5.419319 3.912276 6 7 0 5.238979 7.464272 0.932054 7 7 0 4.373446 6.037473 2.444550 8 7 0 4.968073 7.082775 3.068131 9 7 0 2.058805 7.509268 8.470581 10 7 0 -0.511780 9.399517 15.388651 11 6 0 4.559843 6.315737 1.166672 12 6 0 5.473092 7.920328 2.151325 13 6 0 4.956320 7.167488 4.518541 14 6 0 3.554953 6.926136 5.049146 15 6 0 2.442654 8.032173 4.944399 16 6 0 1.083264 7.559977 4.602669 17 6 0 0.139104 8.436409 4.210799 18 6 0 0.379473 9.856008 4.369505 19 6 0 1.668236 10.259584 4.336142 20 6 0 2.682326 9.397536 4.456982 21 6 0 3.103903 7.548821 6.300884 22 6 0 2.323042 6.880672 7.361972 23 6 0 1.047610 5.474321 8.868873 24 6 0 1.335575 6.724866 9.341060 25 6 0 0.939872 7.282832 10.648885 26 6 0 0.403919 6.470868 11.656267 27 6 0 0.026700 7.010262 12.875431 28 6 0 0.187844 8.381332 13.106330 29 6 0 0.728791 9.202124 12.110824 30 6 0 1.100434 8.651713 10.894245 31 6 0 -0.199067 8.944604 14.368613 32 1 0 4.193016 5.666437 0.385194 33 1 0 5.989609 8.831705 2.412201 34 1 0 0.852064 6.506227 4.686112 35 1 0 -0.453287 10.488438 4.671894 36 1 0 3.744914 8.323825 6.708300 37 1 0 0.485899 4.683637 9.344136 38 1 0 0.287591 5.404385 11.498627 39 1 0 -0.386043 6.374504 13.650291 40 1 0 0.854195 10.263568 12.291959 41 1 0 1.519847 9.281028 10.118575 42 1 0 5.344828 8.140543 4.805496 43 1 0 5.602129 6.386898 4.928603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208338 0.000000 3 F 5.961306 5.294739 0.000000 4 O 2.854503 4.931120 4.231886 0.000000 5 H 3.745249 5.098782 4.336264 0.977940 0.000000 6 N 7.611988 7.011256 4.036832 4.815693 4.105766 7 N 5.596593 5.992514 4.019388 2.743285 1.925500 8 N 5.649471 6.189343 2.981902 2.948638 2.508287 9 N 2.566287 5.587348 5.303620 4.211033 5.163805 10 N 9.355288 11.599191 12.207997 11.763726 12.728392 11 C 6.848960 6.502087 4.477501 4.013420 3.154570 12 C 6.916322 6.794265 3.014989 4.248449 3.757201 13 C 4.688798 6.143559 2.788825 2.416777 2.489218 14 C 3.360713 4.916090 2.989550 1.376066 1.905919 15 C 3.717204 3.692479 2.419361 2.488608 2.934680 16 C 3.602754 2.338435 3.607020 2.807372 3.151845 17 C 4.703210 1.342615 3.994847 4.134300 4.373532 18 C 5.614557 2.404717 3.562151 5.050070 5.326494 19 C 5.817858 3.585934 2.341109 4.869797 5.122685 20 C 5.120136 4.061384 1.350515 3.804655 4.061240 21 C 2.868783 4.866265 3.246867 2.399961 3.205513 22 C 1.742523 5.005629 4.661615 2.913113 3.869538 23 C 1.714526 5.990616 7.050777 4.523139 5.441017 24 C 2.542846 6.110016 6.627190 4.952301 5.916139 25 C 3.989467 7.099978 7.664063 6.408919 7.374511 26 C 4.706027 8.062825 9.010718 7.374340 8.331366 27 C 6.081258 9.114421 10.044800 8.708763 9.670901 28 C 6.767041 9.315508 9.914329 9.180212 10.145693 29 C 6.299630 8.506631 8.714311 8.433879 9.385726 30 C 4.982979 7.370643 7.506922 7.048779 7.999737 31 C 8.198036 10.560787 11.166562 10.608405 11.573448 32 H 7.361094 6.764477 5.441375 4.592287 3.648919 33 H 7.420949 7.282011 2.761486 4.940041 4.601729 34 H 3.020915 2.591968 4.485391 2.428895 2.780229 35 H 6.241933 2.669731 4.491319 6.024023 6.347781 36 H 3.734610 5.610694 3.030643 3.326957 4.057060 37 H 2.446277 6.588351 8.087920 5.294067 6.157609 38 H 4.433331 8.166289 9.363987 7.229412 8.159334 39 H 6.778409 9.926429 11.065473 9.500541 10.452921 40 H 7.123322 8.915537 8.841436 9.050102 9.981228 41 H 4.919311 6.875111 6.569959 6.601846 7.521216 42 H 5.274618 6.506251 2.259320 3.352478 3.524231 43 H 4.702355 6.971455 3.832248 2.599079 2.703596 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181987 6.620936 6.150789 0.000000 10 N 15.678315 14.237925 13.681786 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811965 15.410897 12 C 1.322655 2.200078 1.340549 7.194395 14.602516 13 C 3.609829 2.432717 1.452929 4.912334 12.370988 14 C 4.480622 2.871162 2.438414 3.779514 11.382499 15 C 4.923500 3.735777 3.286256 3.585350 10.939868 16 C 5.545497 4.219099 4.204078 3.989361 11.057372 17 C 6.140353 5.177276 5.143633 4.763464 11.238131 18 C 6.414925 5.851366 5.517213 5.014596 11.064551 19 C 5.670254 5.359338 4.752777 4.981001 11.298236 20 C 4.764357 4.266121 3.537183 4.479209 11.388753 21 C 5.778411 4.332116 3.760720 2.408606 9.954182 22 C 7.084287 5.394088 5.047188 1.301525 8.877407 23 C 9.193507 7.256049 7.183715 2.306981 7.768292 24 C 9.300250 7.567234 7.257601 1.376982 6.865845 25 C 10.626948 8.980616 8.586865 2.459327 5.390086 26 C 11.805651 10.039956 9.744845 3.737046 4.831788 27 C 13.039103 11.342125 10.982056 4.876593 3.509241 28 C 13.212416 11.691300 11.193849 5.074559 2.595219 29 C 12.178950 10.804415 10.209478 4.229193 3.510289 30 C 10.852779 9.431023 8.869512 2.845663 4.833025 31 C 14.570683 13.097425 12.564498 6.476492 1.159833 32 H 2.150652 2.100279 3.131275 8.562965 16.160900 33 H 2.150385 3.228120 2.128975 7.341937 14.525106 34 H 5.852847 4.200531 4.460022 4.096892 11.170297 35 H 7.452105 6.933217 6.600131 5.442067 10.772096 36 H 6.027941 4.878731 4.035734 2.571401 9.727541 37 H 10.054194 8.034313 8.076756 3.349824 7.731174 38 H 11.849550 9.953458 9.787603 4.091062 5.633148 39 H 13.949265 12.179284 11.880669 5.839038 3.491191 40 H 12.494392 11.279028 10.588694 4.862117 3.493132 41 H 10.075947 8.806494 8.150542 2.479010 5.649358 42 H 3.933459 3.307650 2.068636 4.962792 12.160922 43 H 4.155119 2.793256 2.085096 5.134244 12.484724 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056599 3.614559 1.517768 0.000000 15 C 4.658311 4.122781 2.692127 1.572100 0.000000 16 C 5.043889 5.040786 3.893801 2.590433 1.479085 17 C 5.771213 5.741010 4.991035 3.827764 2.451106 18 C 6.345641 5.883208 5.310168 4.373755 2.813111 19 C 5.827595 4.972170 4.517280 3.896145 2.435376 20 C 4.883513 3.909805 3.185585 2.686997 1.469433 21 C 5.477261 4.792694 2.598771 1.469024 1.584592 22 C 6.610913 6.176936 3.886067 2.620847 2.680471 23 C 8.506918 8.407930 6.088531 4.794252 4.887766 24 C 8.796813 8.380958 6.046685 4.835977 4.718613 25 C 10.195677 9.652202 7.329821 6.190554 5.946514 26 C 11.283943 10.869286 8.494514 7.334190 7.186327 27 C 12.574847 12.062249 9.703787 8.585242 8.353586 28 C 12.881633 12.172037 9.897570 8.852865 8.474856 29 C 11.949170 11.105990 8.924938 7.939434 7.460815 30 C 10.585366 9.802740 7.597393 6.570195 6.130746 31 C 14.277584 13.508688 11.258777 10.247894 9.829905 32 H 1.080213 3.136533 4.463221 4.873029 5.426493 33 H 3.150503 1.079563 2.876452 4.063523 4.430820 34 H 5.115698 5.456989 4.160560 2.759298 2.219280 35 H 7.404694 6.933283 6.349494 5.375714 3.807095 36 H 5.950308 4.890340 2.756748 2.177707 2.211852 37 H 9.280716 9.331923 7.031397 5.735402 5.865089 38 H 11.217486 10.981413 8.580627 7.388314 7.382918 39 H 13.427806 12.997894 10.609360 9.477101 9.302792 40 H 12.372922 11.386722 9.318754 8.419673 7.841490 41 H 9.908132 8.997595 6.901940 5.948637 5.402158 42 H 4.145740 2.666378 1.086333 2.176649 2.907516 43 H 3.904299 3.175111 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729900 2.349677 1.336453 0.000000 21 C 2.639516 3.734475 4.059046 3.642744 2.644891 22 C 3.100365 4.137607 4.645960 4.582735 3.860396 23 C 4.748866 5.594372 6.315845 6.620390 6.126067 24 C 4.818031 5.538998 5.952692 6.136293 5.728099 25 C 6.054263 6.589455 6.809251 7.017285 6.771099 26 C 7.169443 7.705094 8.034717 8.338890 8.098532 27 C 8.358056 8.781934 8.976274 9.282897 9.144490 28 C 8.590032 8.895834 8.862477 9.090411 9.059046 29 C 7.693809 7.958922 7.776735 7.902307 7.901631 30 C 6.385618 6.755661 6.674005 6.776161 6.670606 31 C 9.946619 10.176138 10.057213 10.289143 10.331892 32 H 5.571638 6.224323 6.926063 6.563650 5.725622 33 H 5.521563 6.133484 6.029416 4.941118 3.929302 34 H 1.082038 2.111833 3.397737 3.856982 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478725 4.387716 4.375357 3.699579 2.711158 37 H 5.577786 6.368258 7.177166 7.587431 7.136484 38 H 7.268694 7.894786 8.405342 8.762438 8.441846 39 H 9.242493 9.676323 9.941824 10.298897 10.152366 40 H 8.153960 8.315949 7.947122 7.997356 8.091906 41 H 5.794639 6.125491 5.889216 5.866525 5.780879 42 H 4.305708 5.247929 5.271400 4.269420 2.964862 43 H 4.680009 5.878807 6.294716 5.551956 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217240 1.367388 0.000000 25 C 4.864041 3.588689 2.539835 1.475911 0.000000 26 C 6.093605 4.721434 3.029359 2.508522 1.400482 27 C 7.279003 5.973961 4.410655 3.779733 2.421917 28 C 7.450541 6.309413 5.210178 4.270646 2.794867 29 C 6.490761 5.521084 4.950597 3.765181 2.421881 30 C 5.131201 4.136219 3.768388 2.486044 1.399935 31 C 8.828707 7.727474 6.621496 5.706018 4.230253 32 H 6.302771 7.324384 9.050044 9.460062 10.887563 33 H 5.009485 6.461461 8.796817 8.608594 9.784774 34 H 2.960620 3.076397 4.312604 4.685097 6.013775 35 H 4.893726 5.287769 6.708852 6.258244 6.923961 36 H 1.085133 2.128778 4.479196 3.910628 4.947741 37 H 4.931998 3.482963 1.080081 2.211013 2.943514 38 H 6.288621 4.840909 2.738271 2.738071 2.162427 39 H 8.220251 6.865733 5.072243 4.653621 3.404636 40 H 6.951548 6.156806 5.889976 4.632703 3.404676 41 H 4.481577 3.742417 4.034325 2.678142 2.147181 42 H 2.758272 4.153798 6.487361 6.216879 7.367801 43 H 3.078043 4.113090 6.091155 6.147152 7.433771 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918115 13.235183 13.610266 12.727621 11.354122 33 H 11.055598 12.180029 12.174880 11.039778 9.791909 34 H 6.984637 8.246225 8.652010 7.899963 6.573106 35 H 8.102910 8.923347 8.717262 7.641308 6.671226 36 H 6.251246 7.320114 7.320577 6.249455 4.962149 37 H 2.923503 4.253715 5.283549 5.303800 4.304198 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145007 1.083332 42 H 8.610079 9.730563 9.775290 8.706467 7.439693 43 H 8.502347 9.727593 10.008369 9.124649 7.809194 31 32 33 34 35 31 C 0.000000 32 H 15.019080 0.000000 33 H 13.463589 4.165985 0.000000 34 H 10.039989 5.510454 6.080534 0.000000 35 H 9.822139 7.950825 7.025801 4.190722 0.000000 36 H 8.638330 6.873440 4.873711 3.970074 5.143675 37 H 6.623472 9.745319 9.774917 5.015287 7.510502 38 H 4.583317 11.782589 11.261557 6.924092 8.544050 39 H 2.675137 14.051047 13.152241 9.050235 9.876264 40 H 2.676101 13.192892 11.226412 8.483309 7.734693 41 H 4.596811 10.721464 8.920138 6.136539 5.917553 42 H 11.083072 5.194896 2.573190 4.782277 6.256883 43 H 11.371434 4.811157 3.529802 4.757747 7.318236 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589647 2.280491 0.000000 39 H 8.309988 4.707683 2.454500 0.000000 40 H 6.579978 6.321466 4.956013 4.302101 0.000000 41 H 4.182958 4.775438 4.295504 4.955130 2.476303 42 H 2.492785 7.493907 8.823843 10.686074 8.984439 43 H 3.219976 6.969493 8.507341 10.579517 9.580733 41 42 43 41 H 0.000000 42 H 6.645298 0.000000 43 H 7.209495 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251310 0.0642735 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1519475959 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1178217841 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000020 0.000008 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 2355 1846. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2359 1842. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001769 -0.000000309 0.000000151 2 9 -0.000000136 -0.000002582 -0.000000177 3 9 -0.000001476 0.000001057 -0.000000045 4 8 0.000001537 0.000000492 0.000000195 5 1 0.000001723 0.000000666 0.000000189 6 7 0.000000466 0.000001808 0.000000262 7 7 0.000001148 0.000001363 0.000000238 8 7 0.000000673 0.000001818 0.000000164 9 7 -0.000000087 0.000000039 -0.000000071 10 7 -0.000001776 -0.000001444 -0.000000395 11 6 0.000001230 0.000001494 0.000000150 12 6 0.000000078 0.000002059 0.000000055 13 6 0.000000422 0.000001879 0.000000200 14 6 0.000000638 0.000000979 0.000000134 15 6 -0.000000199 0.000000076 0.000000017 16 6 0.000000110 -0.000000946 -0.000000066 17 6 -0.000000536 -0.000001716 -0.000000184 18 6 -0.000001477 -0.000001416 -0.000000254 19 6 -0.000001788 -0.000000652 -0.000000203 20 6 -0.000001164 0.000000346 -0.000000136 21 6 0.000000008 0.000000656 0.000000094 22 6 0.000000514 0.000000136 0.000000040 23 6 0.000001478 -0.000000688 0.000000099 24 6 0.000000490 -0.000000441 0.000000052 25 6 0.000000035 -0.000000634 -0.000000043 26 6 0.000000615 -0.000000972 -0.000000053 27 6 0.000000103 -0.000001376 -0.000000124 28 6 -0.000000877 -0.000001121 -0.000000305 29 6 -0.000001406 -0.000000602 -0.000000353 30 6 -0.000000990 -0.000000574 -0.000000170 31 6 -0.000001504 -0.000001054 0.000000250 32 1 0.000001712 0.000001082 0.000000245 33 1 -0.000000624 0.000002457 0.000000124 34 1 0.000000907 -0.000001130 0.000000013 35 1 -0.000002038 -0.000002061 -0.000000310 36 1 -0.000000533 0.000001136 0.000000019 37 1 0.000002022 -0.000001081 0.000000114 38 1 0.000001393 -0.000001074 0.000000064 39 1 0.000000538 -0.000001432 -0.000000014 40 1 -0.000002280 -0.000000565 -0.000000229 41 1 -0.000001425 -0.000000262 -0.000000133 42 1 -0.000000291 0.000002207 0.000000133 43 1 0.000000997 0.000002383 0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002582 RMS 0.000001011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000088 Search for a local minimum. Step number 57 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 57 DE= -2.23D-11 DEPred=-4.42D-11 R= 5.04D-01 Trust test= 5.04D-01 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00169 0.00226 0.00348 0.00975 0.01125 Eigenvalues --- 0.01225 0.01539 0.01567 0.01600 0.01809 Eigenvalues --- 0.01875 0.01940 0.01959 0.02058 0.02098 Eigenvalues --- 0.02119 0.02138 0.02156 0.02163 0.02196 Eigenvalues --- 0.02212 0.02222 0.02238 0.02249 0.02375 Eigenvalues --- 0.02465 0.02528 0.02574 0.02598 0.02794 Eigenvalues --- 0.02898 0.03368 0.04973 0.05237 0.05349 Eigenvalues --- 0.05547 0.05875 0.06510 0.06717 0.07071 Eigenvalues --- 0.07667 0.08252 0.09195 0.09954 0.12126 Eigenvalues --- 0.13134 0.15106 0.15833 0.15890 0.15962 Eigenvalues --- 0.15993 0.16001 0.16008 0.16019 0.16111 Eigenvalues --- 0.16735 0.17688 0.19259 0.20377 0.20782 Eigenvalues --- 0.22011 0.22316 0.22828 0.22930 0.23815 Eigenvalues --- 0.23978 0.24358 0.24551 0.24648 0.24966 Eigenvalues --- 0.25015 0.25194 0.25799 0.25997 0.27831 Eigenvalues --- 0.29070 0.30062 0.30450 0.30983 0.32337 Eigenvalues --- 0.33223 0.33523 0.34384 0.34731 0.34978 Eigenvalues --- 0.35083 0.35165 0.35249 0.35354 0.35415 Eigenvalues --- 0.35427 0.35448 0.35628 0.35691 0.35770 Eigenvalues --- 0.35985 0.36080 0.36746 0.40396 0.40834 Eigenvalues --- 0.42141 0.42545 0.44089 0.45828 0.46605 Eigenvalues --- 0.46742 0.47950 0.48554 0.48995 0.50361 Eigenvalues --- 0.50757 0.51318 0.51776 0.52487 0.53306 Eigenvalues --- 0.55112 0.56477 0.56795 0.58203 0.60747 Eigenvalues --- 0.64448 0.68260 1.28391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.73178284D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.47850 0.52150 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001121 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 -0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56015 -0.00000 -0.00000 0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 -0.00000 0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 -0.00000 0.00000 2.49640 R11 2.53327 0.00000 -0.00000 0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 -0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 -0.00000 0.00000 0.00000 2.60212 R15 2.19177 -0.00000 -0.00000 0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86817 0.00000 -0.00000 0.00000 -0.00000 2.86817 R19 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79507 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 0.00000 0.00000 -0.00000 0.00000 2.77683 R25 2.99444 -0.00000 -0.00000 0.00000 -0.00000 2.99444 R26 2.54457 0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 0.00000 -0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 -0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 -0.00000 0.00000 -0.00000 2.52553 R32 2.79148 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 -0.00000 -0.00000 0.00000 0.00000 2.58399 R35 2.04106 0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 -0.00000 0.00000 0.00000 2.78907 R37 2.64653 -0.00000 -0.00000 0.00000 0.00000 2.64653 R38 2.64549 -0.00000 -0.00000 0.00000 0.00000 2.64549 R39 2.61821 0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 -0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 0.00000 -0.00000 0.00000 2.04837 R43 2.64383 0.00000 -0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 0.00000 -0.00000 0.00000 0.00000 1.55395 A2 1.86583 -0.00000 -0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 -0.00000 0.00000 -0.00000 0.00000 1.79344 A5 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 -0.00000 -0.00000 0.00000 -0.00000 2.27751 A8 1.94977 -0.00000 0.00000 -0.00000 0.00000 1.94977 A9 2.00075 0.00000 -0.00000 0.00000 -0.00000 2.00075 A10 2.15859 0.00000 -0.00000 0.00000 0.00000 2.15859 A11 2.12384 -0.00000 0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 0.00000 -0.00000 0.00000 0.00000 1.92659 A13 2.21247 0.00000 -0.00000 0.00000 0.00000 2.21247 A14 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 -0.00000 -0.00000 0.00000 0.00000 1.92537 A16 1.88917 -0.00000 -0.00000 0.00000 -0.00000 1.88917 A17 1.90511 0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 -0.00000 0.00000 0.00000 1.96091 A19 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 -0.00000 0.00000 -0.00000 0.00000 1.90636 A21 1.97522 -0.00000 -0.00000 -0.00000 -0.00000 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2.11860 A59 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A60 2.07686 0.00000 -0.00000 0.00000 -0.00000 2.07686 A61 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A62 2.10217 -0.00000 -0.00000 0.00000 0.00000 2.10217 A63 2.07331 -0.00000 0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A65 2.09943 0.00000 0.00000 -0.00000 0.00000 2.09943 A66 2.09491 -0.00000 -0.00000 0.00000 -0.00000 2.09491 A67 2.09649 -0.00000 -0.00000 0.00000 -0.00000 2.09649 A68 2.09259 0.00000 0.00000 -0.00000 0.00000 2.09259 A69 2.09410 0.00000 0.00000 -0.00000 0.00000 2.09410 A70 2.08892 -0.00000 0.00000 -0.00000 0.00000 2.08892 A71 2.09471 -0.00000 -0.00000 0.00000 -0.00000 2.09471 A72 2.09956 0.00000 -0.00000 0.00000 -0.00000 2.09956 A73 2.10759 0.00000 -0.00000 0.00000 0.00000 2.10759 A74 2.07937 0.00000 -0.00000 0.00000 0.00000 2.07937 A75 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 0.00000 -0.00000 0.00000 0.00000 3.14138 A77 3.14159 -0.00000 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0.00000 0.00000 0.00001 0.00001 2.88831 D38 1.58283 0.00000 0.00000 0.00000 0.00000 1.58284 D39 -0.03395 0.00000 0.00000 -0.00000 -0.00000 -0.03395 D40 -2.58419 0.00000 0.00000 -0.00000 0.00000 -2.58419 D41 2.44759 -0.00000 0.00000 -0.00000 -0.00000 2.44759 D42 -0.10265 -0.00000 0.00000 -0.00000 0.00000 -0.10265 D43 0.07933 0.00000 -0.00000 0.00000 0.00000 0.07933 D44 2.67346 0.00000 0.00000 0.00000 0.00000 2.67346 D45 -2.39486 0.00000 -0.00000 0.00000 0.00000 -2.39486 D46 0.19927 0.00000 0.00000 0.00000 0.00000 0.19927 D47 -2.89190 -0.00000 0.00000 -0.00000 -0.00000 -2.89190 D48 0.26651 -0.00000 0.00000 -0.00000 0.00000 0.26651 D49 -0.27040 -0.00000 0.00000 -0.00000 -0.00000 -0.27040 D50 2.88801 0.00000 0.00000 -0.00000 -0.00000 2.88801 D51 2.28729 0.00000 0.00000 -0.00000 -0.00000 2.28729 D52 -0.83749 0.00000 0.00000 -0.00000 -0.00000 -0.83749 D53 0.05086 -0.00000 -0.00000 0.00001 0.00000 0.05087 D54 3.08344 -0.00000 -0.00000 0.00000 0.00000 3.08344 D55 -2.52204 0.00000 -0.00000 0.00001 0.00000 -2.52204 D56 0.51054 0.00000 -0.00000 0.00000 0.00000 0.51054 D57 1.21009 0.00000 -0.00000 0.00001 0.00000 1.21010 D58 -2.04051 0.00000 -0.00000 0.00000 0.00000 -2.04051 D59 -0.22674 0.00000 -0.00000 0.00000 0.00000 -0.22673 D60 -2.56738 0.00000 -0.00000 0.00000 0.00000 -2.56738 D61 2.28238 0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 0.00000 0.00000 -0.00000 0.00000 -0.05827 D63 3.13135 0.00000 0.00000 0.00000 0.00000 3.13135 D64 -0.20465 0.00000 -0.00000 0.00000 0.00000 -0.20465 D65 -0.02725 0.00000 -0.00000 0.00000 -0.00000 -0.02725 D66 2.91993 -0.00000 -0.00000 0.00000 -0.00000 2.91993 D67 -2.84012 -0.00000 -0.00000 0.00000 0.00000 -2.84012 D68 0.47926 -0.00000 0.00000 0.00000 0.00000 0.47926 D69 0.49219 -0.00000 0.00000 -0.00000 0.00000 0.49219 D70 -2.47161 0.00000 0.00000 0.00000 0.00000 -2.47161 D71 -0.25770 -0.00000 -0.00000 0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 -0.00000 -0.00000 -0.00000 2.69418 D73 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77575 D74 -0.25339 0.00000 0.00000 -0.00000 -0.00000 -0.25339 D75 -0.06643 0.00000 0.00001 -0.00001 -0.00000 -0.06643 D76 3.05896 0.00000 0.00001 -0.00001 -0.00000 3.05896 D77 1.26688 0.00000 0.00001 -0.00001 -0.00000 1.26688 D78 -1.89091 0.00000 0.00001 -0.00001 -0.00000 -1.89092 D79 -2.68229 0.00000 0.00001 -0.00001 -0.00000 -2.68229 D80 0.44310 0.00000 0.00001 -0.00001 -0.00000 0.44310 D81 0.00812 -0.00000 -0.00000 0.00000 -0.00000 0.00812 D82 3.13973 -0.00000 -0.00000 0.00000 -0.00000 3.13973 D83 -3.12162 0.00000 0.00000 -0.00000 -0.00000 -3.12162 D84 0.00999 -0.00000 0.00000 -0.00000 -0.00000 0.00999 D85 -2.95338 0.00000 0.00000 -0.00001 -0.00001 -2.95339 D86 0.18861 0.00000 0.00000 -0.00001 -0.00001 0.18860 D87 0.19861 0.00000 0.00000 -0.00001 -0.00001 0.19860 D88 -2.94258 0.00000 0.00000 -0.00001 -0.00001 -2.94259 D89 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02165 0.00000 0.00000 -0.00000 -0.00000 0.02165 D91 0.00882 0.00000 -0.00000 0.00000 0.00000 0.00882 D92 -3.12035 0.00000 0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 -0.00000 -0.00000 0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 -0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 -0.00000 0.00000 -0.00000 -0.00685 D96 3.13578 0.00000 0.00000 -0.00000 0.00000 3.13578 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 0.00000 0.00000 0.00000 0.00000 3.12459 D100 -0.01075 0.00000 -0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 -0.00000 -0.00000 0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 -0.00000 -0.00000 0.00000 0.00000 3.13403 D104 -0.00419 -0.00000 -0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 0.00000 -0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 -0.00000 0.00000 0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 -0.00000 0.00000 0.00000 -0.00183 D109 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 0.00000 0.00000 -0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 -0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.396549D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702925 5.253406 7.300003 2 9 0 -1.095075 8.018800 3.886707 3 9 0 3.921166 9.708269 4.018116 4 8 0 3.114589 5.637894 4.848972 5 1 0 3.291212 5.419322 3.912277 6 7 0 5.238995 7.464276 0.932057 7 7 0 4.373423 6.037493 2.444545 8 7 0 4.968072 7.082780 3.068132 9 7 0 2.058805 7.509269 8.470582 10 7 0 -0.511783 9.399520 15.388650 11 6 0 4.559832 6.315756 1.166669 12 6 0 5.473114 7.920323 2.151330 13 6 0 4.956319 7.167488 4.518542 14 6 0 3.554953 6.926136 5.049147 15 6 0 2.442652 8.032169 4.944397 16 6 0 1.083262 7.559970 4.602667 17 6 0 0.139101 8.436400 4.210796 18 6 0 0.379467 9.855999 4.369499 19 6 0 1.668230 10.259577 4.336135 20 6 0 2.682322 9.397531 4.456976 21 6 0 3.103901 7.548823 6.300884 22 6 0 2.323042 6.880673 7.361973 23 6 0 1.047614 5.474320 8.868876 24 6 0 1.335578 6.724866 9.341063 25 6 0 0.939875 7.282832 10.648887 26 6 0 0.403914 6.470871 11.656267 27 6 0 0.026694 7.010265 12.875430 28 6 0 0.187844 8.381333 13.106331 29 6 0 0.728798 9.202124 12.110828 30 6 0 1.100443 8.651713 10.894249 31 6 0 -0.199068 8.944606 14.368613 32 1 0 4.192992 5.666467 0.385188 33 1 0 5.989651 8.831688 2.412210 34 1 0 0.852064 6.506219 4.686113 35 1 0 -0.453292 10.488429 4.671888 36 1 0 3.744910 8.323829 6.708298 37 1 0 0.485907 4.683635 9.344141 38 1 0 0.287581 5.404388 11.498625 39 1 0 -0.386055 6.374507 13.650288 40 1 0 0.854207 10.263567 12.291964 41 1 0 1.519861 9.281026 10.118581 42 1 0 5.344829 8.140543 4.805499 43 1 0 5.602127 6.386897 4.928602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208339 0.000000 3 F 5.961307 5.294738 0.000000 4 O 2.854502 4.931120 4.231884 0.000000 5 H 3.745246 5.098769 4.336255 0.977940 0.000000 6 N 7.611995 7.011269 4.036823 4.815702 4.105777 7 N 5.596590 5.992485 4.019360 2.743284 1.925501 8 N 5.649471 6.189342 2.981891 2.948641 2.508292 9 N 2.566286 5.587351 5.303625 4.211032 5.163802 10 N 9.355288 11.599194 12.208006 11.763726 12.728389 11 C 6.848963 6.502072 4.477476 4.013424 3.154576 12 C 6.916329 6.794287 3.014994 4.248458 3.757211 13 C 4.688796 6.143559 2.788823 2.416777 2.489221 14 C 3.360712 4.916090 2.989548 1.376067 1.905918 15 C 3.717203 3.692479 2.419361 2.488606 2.934671 16 C 3.602754 2.338435 3.607018 2.807371 3.151834 17 C 4.703211 1.342615 3.994845 4.134300 4.373520 18 C 5.614557 2.404717 3.562151 5.050069 5.326482 19 C 5.817857 3.585934 2.341110 4.869796 5.122674 20 C 5.120136 4.061384 1.350514 3.804654 4.061230 21 C 2.868782 4.866264 3.246869 2.399961 3.205511 22 C 1.742523 5.005630 4.661618 2.913113 3.869536 23 C 1.714526 5.990618 7.050779 4.523138 5.441014 24 C 2.542846 6.110019 6.627195 4.952300 5.916136 25 C 3.989467 7.099982 7.664070 6.408918 7.374509 26 C 4.706027 8.062823 9.010724 7.374339 8.331364 27 C 6.081257 9.114420 10.044807 8.708762 9.670899 28 C 6.767041 9.315512 9.914338 9.180211 10.145690 29 C 6.299630 8.506640 8.714320 8.433878 9.385723 30 C 4.982979 7.370653 7.506930 7.048778 7.999735 31 C 8.198036 10.560791 11.166571 10.608405 11.573446 32 H 7.361095 6.764448 5.441344 4.592290 3.648924 33 H 7.420960 7.282052 2.761514 4.940051 4.601740 34 H 3.020915 2.591968 4.485390 2.428895 2.780217 35 H 6.241933 2.669731 4.491320 6.024021 6.347769 36 H 3.734610 5.610693 3.030647 3.326958 4.057060 37 H 2.446277 6.588354 8.087922 5.294065 6.157607 38 H 4.433331 8.166283 9.363992 7.229412 8.159332 39 H 6.778409 9.926425 11.065480 9.500541 10.452919 40 H 7.123322 8.915550 8.841445 9.050101 9.981226 41 H 4.919311 6.875126 6.569968 6.601845 7.521214 42 H 5.274616 6.506255 2.259326 3.352478 3.524234 43 H 4.702353 6.971454 3.832248 2.599075 2.703599 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181992 6.620929 6.150788 0.000000 10 N 15.678320 14.237918 13.681786 7.618441 0.000000 11 C 1.354770 1.321040 2.090585 7.811962 15.410893 12 C 1.322655 2.200077 1.340549 7.194402 14.602523 13 C 3.609829 2.432718 1.452929 4.912334 12.370989 14 C 4.480627 2.871155 2.438414 3.779513 11.382500 15 C 4.923506 3.735755 3.286253 3.585351 10.939870 16 C 5.545507 4.219074 4.204076 3.989363 11.057375 17 C 6.140364 5.177246 5.143630 4.763466 11.238135 18 C 6.414932 5.851335 5.517209 5.014599 11.064556 19 C 5.670257 5.359306 4.752770 4.981003 11.298241 20 C 4.764358 4.266094 3.537176 4.479212 11.388758 21 C 5.778415 4.332107 3.760720 2.408606 9.954183 22 C 7.084292 5.394081 5.047188 1.301525 8.877408 23 C 9.193514 7.256046 7.183715 2.306981 7.768292 24 C 9.300256 7.567228 7.257601 1.376982 6.865845 25 C 10.626954 8.980610 8.586865 2.459327 5.390086 26 C 11.805657 10.039952 9.744846 3.737047 4.831788 27 C 13.039109 11.342120 10.982057 4.876593 3.509242 28 C 13.212421 11.691293 11.193849 5.074560 2.595220 29 C 12.178954 10.804407 10.209477 4.229192 3.510289 30 C 10.852783 9.431015 8.869511 2.845663 4.833025 31 C 14.570688 13.097419 12.564498 6.476492 1.159833 32 H 2.150652 2.100278 3.131275 8.562959 16.160894 33 H 2.150385 3.228120 2.128975 7.341949 14.525119 34 H 5.852860 4.200512 4.460023 4.096894 11.170299 35 H 7.452112 6.933186 6.600127 5.442068 10.772100 36 H 6.027942 4.878724 4.035733 2.571401 9.727541 37 H 10.054201 8.034310 8.076756 3.349824 7.731174 38 H 11.849557 9.953456 9.787605 4.091063 5.633148 39 H 13.949271 12.179280 11.880671 5.839038 3.491191 40 H 12.494395 11.279018 10.588691 4.862116 3.493132 41 H 10.075950 8.806483 8.150539 2.479009 5.649358 42 H 3.933458 3.307650 2.068636 4.962791 12.160922 43 H 4.155116 2.793266 2.085097 5.134245 12.484727 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537229 0.000000 14 C 4.056597 3.614567 1.517768 0.000000 15 C 4.658299 4.122794 2.692127 1.572099 0.000000 16 C 5.043876 5.040804 3.893802 2.590433 1.479085 17 C 5.771196 5.741031 4.991036 3.827763 2.451106 18 C 6.345620 5.883227 5.310168 4.373754 2.813111 19 C 5.827572 4.972185 4.517279 3.896143 2.435376 20 C 4.883493 3.909817 3.185584 2.686995 1.469433 21 C 5.477258 4.792701 2.598771 1.469024 1.584591 22 C 6.610912 6.176944 3.886067 2.620847 2.680471 23 C 8.506920 8.407937 6.088530 4.794252 4.887766 24 C 8.796812 8.380965 6.046684 4.835977 4.718614 25 C 10.195675 9.652209 7.329820 6.190554 5.946516 26 C 11.283943 10.869293 8.494515 7.334190 7.186327 27 C 12.574846 12.062256 9.703788 8.585243 8.353588 28 C 12.881631 12.172044 9.897570 8.852866 8.474859 29 C 11.949166 11.105996 8.924936 7.939434 7.460819 30 C 10.585362 9.802746 7.597391 6.570194 6.130750 31 C 14.277581 13.508694 11.258778 10.247895 9.829907 32 H 1.080213 3.136533 4.463222 4.873025 5.426474 33 H 3.150503 1.079563 2.876451 4.063535 4.430847 34 H 5.115692 5.457006 4.160561 2.759299 2.219280 35 H 7.404673 6.933302 6.349493 5.375713 3.807095 36 H 5.950303 4.890344 2.756750 2.177708 2.211852 37 H 9.280718 9.331930 7.031395 5.735401 5.865090 38 H 11.217488 10.981421 8.580629 7.388315 7.382917 39 H 13.427806 12.997901 10.609362 9.477102 9.302793 40 H 12.372917 11.386728 9.318751 8.419672 7.841495 41 H 9.908127 8.997601 6.901937 5.948636 5.402163 42 H 4.145739 2.666378 1.086333 2.176649 2.907519 43 H 3.904303 3.175104 1.092950 2.120432 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639516 3.734474 4.059045 3.642743 2.644891 22 C 3.100366 4.137608 4.645961 4.582736 3.860397 23 C 4.748868 5.594374 6.315847 6.620392 6.126069 24 C 4.818034 5.539001 5.952695 6.136296 5.728102 25 C 6.054266 6.589459 6.809255 7.017289 6.771103 26 C 7.169444 7.705093 8.034717 8.338892 8.098535 27 C 8.358057 8.781934 8.976275 9.282900 9.144494 28 C 8.590035 8.895838 8.862482 9.090417 9.059051 29 C 7.693815 7.958930 7.776744 7.902315 7.901638 30 C 6.385624 6.755670 6.674015 6.776169 6.670612 31 C 9.946622 10.176142 10.057218 10.289148 10.331897 32 H 5.571616 6.224294 6.926030 6.563616 5.725594 33 H 5.521596 6.133523 6.029458 4.941157 3.929335 34 H 1.082038 2.111833 3.397737 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478725 4.387715 4.375355 3.699578 2.711159 37 H 5.577787 6.368261 7.177168 7.587433 7.136486 38 H 7.268692 7.894782 8.405339 8.762437 8.441848 39 H 9.242492 9.676321 9.941823 10.298898 10.152368 40 H 8.153968 8.315960 7.947134 7.997367 8.091913 41 H 5.794649 6.125505 5.889230 5.866537 5.780887 42 H 4.305712 5.247933 5.271404 4.269424 2.964866 43 H 4.680008 5.878806 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217240 1.367388 0.000000 25 C 4.864041 3.588689 2.539835 1.475911 0.000000 26 C 6.093606 4.721435 3.029358 2.508522 1.400482 27 C 7.279004 5.973961 4.410655 3.779733 2.421918 28 C 7.450541 6.309413 5.210178 4.270646 2.794867 29 C 6.490760 5.521084 4.950598 3.765181 2.421881 30 C 5.131200 4.136218 3.768388 2.486044 1.399935 31 C 8.828707 7.727474 6.621496 5.706018 4.230253 32 H 6.302765 7.324380 9.050043 9.460059 10.887559 33 H 5.009499 6.461473 8.796828 8.608606 9.784786 34 H 2.960621 3.076398 4.312606 4.685099 6.013777 35 H 4.893724 5.287768 6.708854 6.258246 6.923964 36 H 1.085133 2.128778 4.479196 3.910628 4.947741 37 H 4.931998 3.482963 1.080081 2.211013 2.943515 38 H 6.288622 4.840910 2.738270 2.738072 2.162428 39 H 8.220252 6.865734 5.072242 4.653621 3.404636 40 H 6.951547 6.156806 5.889977 4.632703 3.404676 41 H 4.481576 3.742416 4.034326 2.678142 2.147181 42 H 2.758272 4.153796 6.487359 6.216878 7.367800 43 H 3.078045 4.113090 6.091153 6.147152 7.433772 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399684 0.000000 29 C 2.787817 2.425246 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918112 13.235179 13.610260 12.727614 11.354115 33 H 11.055609 12.180041 12.174892 11.039791 9.791922 34 H 6.984636 8.246224 8.652012 7.899968 6.573111 35 H 8.102908 8.923346 8.717266 7.641318 6.671236 36 H 6.251248 7.320116 7.320577 6.249453 4.962147 37 H 2.923502 4.253714 5.283549 5.303801 4.304200 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407089 3.871833 40 H 3.871876 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145007 1.083332 42 H 8.610079 9.730563 9.775289 8.706464 7.439690 43 H 8.502349 9.727595 10.008371 9.124648 7.809193 31 32 33 34 35 31 C 0.000000 32 H 15.019074 0.000000 33 H 13.463602 4.165985 0.000000 34 H 10.039991 5.510439 6.080562 0.000000 35 H 9.822143 7.950791 7.025842 4.190722 0.000000 36 H 8.638331 6.873433 4.873721 3.970075 5.143672 37 H 6.623473 9.745321 9.774927 5.015288 7.510504 38 H 4.583317 11.782589 11.261568 6.924088 8.544045 39 H 2.675138 14.051045 13.152252 9.050233 9.876261 40 H 2.676101 13.192882 11.226425 8.483316 7.734706 41 H 4.596811 10.721456 8.920150 6.136548 5.917568 42 H 11.083071 5.194895 2.573191 4.782280 6.256887 43 H 11.371436 4.811164 3.529788 4.757745 7.318236 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589650 2.280487 0.000000 39 H 8.309990 4.707682 2.454499 0.000000 40 H 6.579975 6.321468 4.956013 4.302101 0.000000 41 H 4.182954 4.775440 4.295504 4.955130 2.476303 42 H 2.492785 7.493904 8.823844 10.686075 8.984435 43 H 3.219981 6.969490 8.507345 10.579521 9.580732 41 42 43 41 H 0.000000 42 H 6.645293 0.000000 43 H 7.209491 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251313 0.0642734 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1520744591 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1179486404 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000017 -0.000013 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2790 155. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1995 751. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001649 -0.000000327 0.000000110 2 9 -0.000000217 -0.000002616 -0.000000235 3 9 -0.000001350 0.000001151 -0.000000006 4 8 0.000001613 0.000000591 0.000000222 5 1 0.000001742 0.000000617 0.000000163 6 7 0.000000374 0.000001915 0.000000122 7 7 0.000001492 0.000001272 0.000000158 8 7 0.000000587 0.000001822 0.000000225 9 7 -0.000000006 -0.000000016 -0.000000004 10 7 -0.000001756 -0.000001415 -0.000000239 11 6 0.000001209 0.000001327 0.000000330 12 6 -0.000000054 0.000002103 0.000000156 13 6 0.000000338 0.000001890 0.000000148 14 6 0.000000529 0.000000842 0.000000043 15 6 -0.000000284 0.000000155 0.000000021 16 6 0.000000095 -0.000000890 -0.000000026 17 6 -0.000000310 -0.000001713 -0.000000119 18 6 -0.000001521 -0.000001445 -0.000000195 19 6 -0.000001842 -0.000000516 -0.000000200 20 6 -0.000001284 0.000000100 -0.000000168 21 6 0.000000149 0.000000625 0.000000005 22 6 0.000000473 0.000000167 0.000000090 23 6 0.000001474 -0.000000680 0.000000027 24 6 0.000000502 -0.000000405 0.000000027 25 6 0.000000019 -0.000000631 -0.000000032 26 6 0.000000556 -0.000000958 -0.000000061 27 6 0.000000104 -0.000001060 -0.000000033 28 6 -0.000000888 -0.000001079 -0.000000183 29 6 -0.000001468 -0.000000740 -0.000000105 30 6 -0.000000994 -0.000000579 -0.000000120 31 6 -0.000001387 -0.000001250 -0.000000264 32 1 0.000001787 0.000001050 0.000000224 33 1 -0.000000682 0.000002576 0.000000148 34 1 0.000000919 -0.000001088 -0.000000007 35 1 -0.000002002 -0.000002062 -0.000000360 36 1 -0.000000524 0.000001144 0.000000041 37 1 0.000001984 -0.000001076 0.000000112 38 1 0.000001351 -0.000001089 0.000000036 39 1 0.000000527 -0.000001424 -0.000000059 40 1 -0.000002225 -0.000000624 -0.000000235 41 1 -0.000001393 -0.000000259 -0.000000162 42 1 -0.000000322 0.000002215 0.000000131 43 1 0.000001034 0.000002382 0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002616 RMS 0.000001009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000057 Search for a local minimum. Step number 58 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 58 DE= 5.91D-12 DEPred=-2.40D-11 R=-2.47D-01 Trust test=-2.47D-01 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00164 0.00217 0.00328 0.00977 0.01120 Eigenvalues --- 0.01232 0.01530 0.01549 0.01588 0.01808 Eigenvalues --- 0.01875 0.01936 0.01965 0.02055 0.02098 Eigenvalues --- 0.02109 0.02142 0.02155 0.02163 0.02196 Eigenvalues --- 0.02213 0.02221 0.02231 0.02253 0.02375 Eigenvalues --- 0.02457 0.02518 0.02543 0.02598 0.02739 Eigenvalues --- 0.02879 0.03366 0.05019 0.05262 0.05377 Eigenvalues --- 0.05561 0.05940 0.06540 0.06890 0.07087 Eigenvalues --- 0.07722 0.08267 0.09172 0.10024 0.12113 Eigenvalues --- 0.12967 0.15009 0.15802 0.15875 0.15956 Eigenvalues --- 0.15992 0.16001 0.16008 0.16016 0.16110 Eigenvalues --- 0.16749 0.17752 0.19279 0.20231 0.20772 Eigenvalues --- 0.21995 0.22421 0.22800 0.22940 0.23786 Eigenvalues --- 0.23982 0.24363 0.24551 0.24640 0.24960 Eigenvalues --- 0.25013 0.25225 0.25494 0.25997 0.27869 Eigenvalues --- 0.28949 0.29997 0.30485 0.30855 0.32316 Eigenvalues --- 0.33094 0.33516 0.34370 0.34776 0.34970 Eigenvalues --- 0.35082 0.35154 0.35248 0.35348 0.35410 Eigenvalues --- 0.35419 0.35440 0.35619 0.35642 0.35770 Eigenvalues --- 0.35985 0.36076 0.36579 0.40472 0.40973 Eigenvalues --- 0.42159 0.42540 0.43882 0.45820 0.46566 Eigenvalues --- 0.46667 0.47892 0.48290 0.49022 0.50350 Eigenvalues --- 0.50578 0.51279 0.51852 0.52492 0.53268 Eigenvalues --- 0.54954 0.56472 0.56771 0.58209 0.60845 Eigenvalues --- 0.64476 0.68085 1.28339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-7.10521077D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.61813 0.38187 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 -0.00000 0.00000 -0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 -0.00000 0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 -0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 -0.00000 0.00000 2.56014 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 -0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 0.00000 -0.00000 0.00000 2.04131 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86817 -0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 -0.00000 0.00000 -0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 -0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 -0.00000 -0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 -0.00000 -0.00000 -0.00000 2.79507 R24 2.77683 -0.00000 -0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 -0.00000 0.00000 2.99444 R26 2.54456 -0.00000 0.00000 -0.00000 0.00000 2.54456 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 0.00000 -0.00000 -0.00000 -0.00000 2.73732 R29 2.55281 -0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 0.00000 0.00000 -0.00000 0.00000 2.79147 R33 2.05060 0.00000 0.00000 -0.00000 0.00000 2.05060 R34 2.58399 0.00000 -0.00000 0.00000 0.00000 2.58399 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 0.00000 -0.00000 0.00000 -0.00000 2.78907 R37 2.64653 -0.00000 -0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 -0.00000 -0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 -0.00000 0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 -0.00000 0.00000 0.00000 2.04837 R43 2.64383 -0.00000 -0.00000 0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 -0.00000 0.00000 0.00000 2.71249 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R47 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 -0.00000 -0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 0.00000 0.00000 -0.00000 0.00000 1.86583 A3 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0.00000 2.11860 A59 2.08773 -0.00000 -0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 -0.00000 0.00000 -0.00000 0.00000 2.07686 A61 2.10765 -0.00000 -0.00000 0.00000 -0.00000 2.10765 A62 2.10217 0.00000 -0.00000 0.00000 -0.00000 2.10217 A63 2.07330 0.00000 0.00000 -0.00000 0.00000 2.07330 A64 2.08883 0.00000 0.00000 -0.00000 0.00000 2.08883 A65 2.09943 -0.00000 -0.00000 0.00000 0.00000 2.09943 A66 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A67 2.09649 0.00000 0.00000 -0.00000 0.00000 2.09649 A68 2.09259 -0.00000 -0.00000 0.00000 -0.00000 2.09259 A69 2.09410 0.00000 -0.00000 0.00000 0.00000 2.09410 A70 2.08892 0.00000 -0.00000 -0.00000 -0.00000 2.08892 A71 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A72 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A73 2.10759 0.00000 -0.00000 0.00000 0.00000 2.10759 A74 2.07937 -0.00000 -0.00000 -0.00000 -0.00000 2.07937 A75 2.09622 0.00000 0.00000 -0.00000 0.00000 2.09622 A76 3.14138 -0.00000 -0.00000 -0.00000 -0.00000 3.14138 A77 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-0.00000 -0.00000 0.02165 D91 0.00882 -0.00000 -0.00000 0.00000 -0.00000 0.00882 D92 -3.12035 -0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13578 -0.00000 -0.00000 -0.00000 -0.00000 3.13578 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D99 3.12459 -0.00000 -0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 -0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 0.00000 -0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 0.00000 0.00000 -0.00000 0.00000 -0.00419 D105 0.00326 -0.00000 -0.00000 0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 -0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 -0.00000 0.00000 -0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.386659D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702923 5.253406 7.300002 2 9 0 -1.095073 8.018801 3.886703 3 9 0 3.921168 9.708271 4.018123 4 8 0 3.114589 5.637894 4.848971 5 1 0 3.291214 5.419321 3.912277 6 7 0 5.238989 7.464276 0.932057 7 7 0 4.373430 6.037488 2.444547 8 7 0 4.968072 7.082779 3.068133 9 7 0 2.058804 7.509268 8.470582 10 7 0 -0.511780 9.399519 15.388652 11 6 0 4.559835 6.315752 1.166671 12 6 0 5.473107 7.920325 2.151330 13 6 0 4.956319 7.167488 4.518543 14 6 0 3.554953 6.926136 5.049147 15 6 0 2.442652 8.032170 4.944398 16 6 0 1.083263 7.559972 4.602667 17 6 0 0.139102 8.436401 4.210794 18 6 0 0.379469 9.856000 4.369496 19 6 0 1.668232 10.259578 4.336134 20 6 0 2.682323 9.397532 4.456978 21 6 0 3.103901 7.548822 6.300884 22 6 0 2.323042 6.880673 7.361973 23 6 0 1.047613 5.474320 8.868876 24 6 0 1.335576 6.724866 9.341062 25 6 0 0.939874 7.282832 10.648887 26 6 0 0.403914 6.470870 11.656267 27 6 0 0.026695 7.010264 12.875430 28 6 0 0.187845 8.381333 13.106331 29 6 0 0.728798 9.202124 12.110828 30 6 0 1.100442 8.651713 10.894249 31 6 0 -0.199066 8.944605 14.368614 32 1 0 4.192998 5.666460 0.385190 33 1 0 5.989638 8.831694 2.412209 34 1 0 0.852064 6.506221 4.686113 35 1 0 -0.453292 10.488431 4.671882 36 1 0 3.744910 8.323827 6.708299 37 1 0 0.485905 4.683635 9.344140 38 1 0 0.287582 5.404388 11.498625 39 1 0 -0.386053 6.374507 13.650288 40 1 0 0.854207 10.263567 12.291965 41 1 0 1.519859 9.281026 10.118580 42 1 0 5.344828 8.140543 4.805499 43 1 0 5.602128 6.386897 4.928603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208340 0.000000 3 F 5.961305 5.294739 0.000000 4 O 2.854503 4.931119 4.231884 0.000000 5 H 3.745247 5.098771 4.336258 0.977940 0.000000 6 N 7.611993 7.011261 4.036826 4.815700 4.105774 7 N 5.596591 5.992490 4.019368 2.743285 1.925501 8 N 5.649471 6.189340 2.981895 2.948640 2.508291 9 N 2.566286 5.587353 5.303621 4.211032 5.163803 10 N 9.355288 11.599200 12.208001 11.763726 12.728390 11 C 6.848962 6.502072 4.477484 4.013423 3.154575 12 C 6.916327 6.794278 3.014993 4.248455 3.757208 13 C 4.688797 6.143558 2.788823 2.416777 2.489221 14 C 3.360713 4.916090 2.989548 1.376067 1.905918 15 C 3.717204 3.692479 2.419361 2.488607 2.934674 16 C 3.602755 2.338435 3.607019 2.807372 3.151836 17 C 4.703212 1.342615 3.994846 4.134300 4.373521 18 C 5.614559 2.404717 3.562151 5.050070 5.326484 19 C 5.817859 3.585934 2.341109 4.869796 5.122676 20 C 5.120136 4.061384 1.350514 3.804654 4.061232 21 C 2.868782 4.866265 3.246866 2.399961 3.205511 22 C 1.742523 5.005632 4.661615 2.913113 3.869536 23 C 1.714526 5.990620 7.050777 4.523138 5.441015 24 C 2.542846 6.110021 6.627191 4.952300 5.916137 25 C 3.989467 7.099985 7.664065 6.408918 7.374509 26 C 4.706027 8.062827 9.010720 7.374340 8.331365 27 C 6.081258 9.114424 10.044802 8.708762 9.670900 28 C 6.767041 9.315517 9.914333 9.180212 10.145691 29 C 6.299630 8.506644 8.714315 8.433878 9.385724 30 C 4.982979 7.370655 7.506925 7.048778 7.999735 31 C 8.198036 10.560795 11.166565 10.608405 11.573447 32 H 7.361094 6.764451 5.441353 4.592289 3.648922 33 H 7.420956 7.282037 2.761506 4.940048 4.601737 34 H 3.020914 2.591968 4.485391 2.428896 2.780220 35 H 6.241936 2.669731 4.491319 6.024022 6.347771 36 H 3.734610 5.610694 3.030643 3.326957 4.057060 37 H 2.446277 6.588356 8.087920 5.294066 6.157607 38 H 4.433331 8.166287 9.363988 7.229412 8.159333 39 H 6.778409 9.926430 11.065475 9.500541 10.452920 40 H 7.123322 8.915553 8.841440 9.050101 9.981226 41 H 4.919311 6.875127 6.569962 6.601845 7.521214 42 H 5.274616 6.506254 2.259323 3.352478 3.524234 43 H 4.702354 6.971454 3.832247 2.599076 2.703599 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181990 6.620931 6.150788 0.000000 10 N 15.678317 14.237920 13.681786 7.618441 0.000000 11 C 1.354770 1.321040 2.090585 7.811963 15.410894 12 C 1.322655 2.200077 1.340549 7.194400 14.602520 13 C 3.609829 2.432718 1.452929 4.912334 12.370988 14 C 4.480625 2.871157 2.438414 3.779513 11.382499 15 C 4.923503 3.735761 3.286253 3.585351 10.939870 16 C 5.545503 4.219080 4.204076 3.989363 11.057376 17 C 6.140357 5.177252 5.143629 4.763468 11.238138 18 C 6.414925 5.851340 5.517208 5.014601 11.064561 19 C 5.670252 5.359313 4.752770 4.981005 11.298244 20 C 4.764356 4.266100 3.537177 4.479211 11.388757 21 C 5.778413 4.332109 3.760720 2.408606 9.954182 22 C 7.084290 5.394083 5.047188 1.301525 8.877408 23 C 9.193511 7.256047 7.183715 2.306981 7.768293 24 C 9.300254 7.567229 7.257601 1.376982 6.865845 25 C 10.626951 8.980611 8.586864 2.459327 5.390087 26 C 11.805655 10.039953 9.744846 3.737047 4.831788 27 C 13.039107 11.342121 10.982056 4.876593 3.509241 28 C 13.212418 11.691294 11.193849 5.074559 2.595220 29 C 12.178951 10.804409 10.209476 4.229192 3.510289 30 C 10.852780 9.431017 8.869510 2.845663 4.833025 31 C 14.570686 13.097420 12.564498 6.476492 1.159833 32 H 2.150652 2.100279 3.131275 8.562960 16.160895 33 H 2.150385 3.228120 2.128975 7.341944 14.525114 34 H 5.852856 4.200518 4.460023 4.096893 11.170299 35 H 7.452104 6.933192 6.600126 5.442073 10.772108 36 H 6.027941 4.878725 4.035732 2.571401 9.727541 37 H 10.054199 8.034311 8.076756 3.349824 7.731175 38 H 11.849554 9.953457 9.787604 4.091063 5.633148 39 H 13.949269 12.179281 11.880670 5.839038 3.491191 40 H 12.494392 11.279020 10.588691 4.862116 3.493132 41 H 10.075947 8.806486 8.150539 2.479009 5.649358 42 H 3.933458 3.307650 2.068635 4.962791 12.160921 43 H 4.155117 2.793263 2.085097 5.134245 12.484725 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537229 0.000000 14 C 4.056597 3.614564 1.517768 0.000000 15 C 4.658302 4.122790 2.692127 1.572099 0.000000 16 C 5.043878 5.040798 3.893801 2.590433 1.479085 17 C 5.771197 5.741022 4.991035 3.827763 2.451106 18 C 6.345621 5.883218 5.310167 4.373755 2.813111 19 C 5.827575 4.972177 4.517279 3.896144 2.435376 20 C 4.883497 3.909812 3.185584 2.686996 1.469433 21 C 5.477258 4.792698 2.598771 1.469024 1.584592 22 C 6.610912 6.176941 3.886066 2.620847 2.680471 23 C 8.506919 8.407935 6.088530 4.794252 4.887766 24 C 8.796811 8.380963 6.046684 4.835977 4.718614 25 C 10.195675 9.652206 7.329820 6.190554 5.946515 26 C 11.283943 10.869290 8.494514 7.334190 7.186327 27 C 12.574846 12.062253 9.703787 8.585243 8.353587 28 C 12.881631 12.172041 9.897569 8.852865 8.474858 29 C 11.949166 11.105993 8.924936 7.939434 7.460818 30 C 10.585362 9.802743 7.597391 6.570194 6.130749 31 C 14.277581 13.508691 11.258777 10.247894 9.829907 32 H 1.080213 3.136533 4.463222 4.873026 5.426479 33 H 3.150503 1.079563 2.876451 4.063531 4.430838 34 H 5.115693 5.457001 4.160561 2.759299 2.219280 35 H 7.404674 6.933293 6.349493 5.375714 3.807095 36 H 5.950304 4.890342 2.756749 2.177707 2.211851 37 H 9.280717 9.331928 7.031395 5.735402 5.865090 38 H 11.217487 10.981419 8.580629 7.388315 7.382917 39 H 13.427806 12.997899 10.609361 9.477101 9.302793 40 H 12.372917 11.386725 9.318751 8.419672 7.841494 41 H 9.908128 8.997598 6.901936 5.948636 5.402162 42 H 4.145739 2.666378 1.086333 2.176649 2.907518 43 H 3.904302 3.175106 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639516 3.734475 4.059047 3.642745 2.644891 22 C 3.100366 4.137610 4.645963 4.582738 3.860397 23 C 4.748868 5.594376 6.315850 6.620393 6.126068 24 C 4.818034 5.539003 5.952698 6.136298 5.728102 25 C 6.054266 6.589461 6.809259 7.017291 6.771102 26 C 7.169444 7.705096 8.034721 8.338894 8.098535 27 C 8.358057 8.781938 8.976279 9.282902 9.144493 28 C 8.590035 8.895841 8.862486 9.090419 9.059051 29 C 7.693815 7.958933 7.776748 7.902317 7.901637 30 C 6.385624 6.755672 6.674018 6.776171 6.670611 31 C 9.946622 10.176146 10.057222 10.289151 10.331896 32 H 5.571620 6.224298 6.926034 6.563622 5.725600 33 H 5.521586 6.133509 6.029443 4.941143 3.929324 34 H 1.082038 2.111833 3.397737 3.856981 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478725 4.387716 4.375357 3.699580 2.711158 37 H 5.577787 6.368262 7.177171 7.587435 7.136486 38 H 7.268692 7.894785 8.405343 8.762440 8.441847 39 H 9.242492 9.676324 9.941828 10.298900 10.152368 40 H 8.153967 8.315962 7.947138 7.997368 8.091912 41 H 5.794648 6.125506 5.889233 5.866538 5.780886 42 H 4.305711 5.247931 5.271403 4.269423 2.964864 43 H 4.680009 5.878806 6.294716 5.551956 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217240 1.367388 0.000000 25 C 4.864041 3.588689 2.539835 1.475911 0.000000 26 C 6.093606 4.721435 3.029358 2.508522 1.400482 27 C 7.279004 5.973961 4.410655 3.779733 2.421918 28 C 7.450541 6.309413 5.210178 4.270646 2.794867 29 C 6.490760 5.521084 4.950598 3.765181 2.421881 30 C 5.131200 4.136218 3.768388 2.486044 1.399935 31 C 8.828707 7.727474 6.621496 5.706019 4.230254 32 H 6.302766 7.324381 9.050043 9.460060 10.887559 33 H 5.009494 6.461469 8.796824 8.608601 9.784782 34 H 2.960620 3.076397 4.312605 4.685098 6.013776 35 H 4.893728 5.287773 6.708858 6.258252 6.923970 36 H 1.085133 2.128778 4.479196 3.910628 4.947740 37 H 4.931998 3.482963 1.080081 2.211013 2.943515 38 H 6.288622 4.840909 2.738270 2.738072 2.162428 39 H 8.220252 6.865734 5.072242 4.653621 3.404636 40 H 6.951547 6.156806 5.889977 4.632703 3.404676 41 H 4.481576 3.742416 4.034326 2.678142 2.147181 42 H 2.758272 4.153796 6.487359 6.216877 7.367799 43 H 3.078045 4.113090 6.091153 6.147152 7.433771 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918113 13.235180 13.610261 12.727615 11.354116 33 H 11.055605 12.180037 12.174887 11.039785 9.791917 34 H 6.984635 8.246224 8.652011 7.899967 6.573110 35 H 8.102915 8.923354 8.717273 7.641325 6.671242 36 H 6.251247 7.320115 7.320576 6.249453 4.962147 37 H 2.923502 4.253715 5.283549 5.303801 4.304199 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407089 3.871833 40 H 3.871876 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145007 1.083332 42 H 8.610078 9.730563 9.775288 8.706464 7.439689 43 H 8.502349 9.727594 10.008370 9.124648 7.809193 31 32 33 34 35 31 C 0.000000 32 H 15.019075 0.000000 33 H 13.463597 4.165985 0.000000 34 H 10.039991 5.510443 6.080554 0.000000 35 H 9.822151 7.950795 7.025827 4.190722 0.000000 36 H 8.638330 6.873434 4.873717 3.970074 5.143676 37 H 6.623473 9.745320 9.774924 5.015287 7.510509 38 H 4.583317 11.782589 11.261564 6.924088 8.544051 39 H 2.675138 14.051045 13.152248 9.050233 9.876269 40 H 2.676101 13.192884 11.226419 8.483314 7.734713 41 H 4.596811 10.721457 8.920145 6.136546 5.917574 42 H 11.083070 5.194895 2.573190 4.782279 6.256886 43 H 11.371434 4.811162 3.529792 4.757746 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589649 2.280488 0.000000 39 H 8.309990 4.707682 2.454499 0.000000 40 H 6.579975 6.321468 4.956013 4.302101 0.000000 41 H 4.182954 4.775440 4.295504 4.955130 2.476303 42 H 2.492785 7.493904 8.823844 10.686074 8.984435 43 H 3.219980 6.969491 8.507345 10.579520 9.580731 41 42 43 41 H 0.000000 42 H 6.645293 0.000000 43 H 7.209491 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251312 0.0642734 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1520375196 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1179117027 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000004 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2460 1724. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2498 1753. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 2 cycles NFock= 2 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001659 -0.000000316 0.000000112 2 9 -0.000000232 -0.000002606 -0.000000216 3 9 -0.000001443 0.000001107 -0.000000084 4 8 0.000001569 0.000000581 0.000000164 5 1 0.000001749 0.000000620 0.000000203 6 7 0.000000484 0.000001843 0.000000063 7 7 0.000001316 0.000001464 0.000000180 8 7 0.000000565 0.000001738 0.000000218 9 7 0.000000002 -0.000000007 0.000000005 10 7 -0.000001771 -0.000001406 -0.000000241 11 6 0.000001203 0.000001313 0.000000302 12 6 0.000000011 0.000002102 0.000000218 13 6 0.000000410 0.000001916 0.000000140 14 6 0.000000512 0.000000899 0.000000096 15 6 -0.000000275 0.000000036 -0.000000021 16 6 0.000000133 -0.000000887 -0.000000079 17 6 -0.000000309 -0.000001754 -0.000000117 18 6 -0.000001631 -0.000001449 -0.000000253 19 6 -0.000001883 -0.000000426 -0.000000230 20 6 -0.000001044 0.000000098 -0.000000006 21 6 0.000000112 0.000000679 0.000000036 22 6 0.000000479 0.000000182 0.000000075 23 6 0.000001448 -0.000000703 0.000000062 24 6 0.000000520 -0.000000414 0.000000021 25 6 0.000000032 -0.000000656 -0.000000040 26 6 0.000000550 -0.000000974 -0.000000038 27 6 0.000000094 -0.000001132 -0.000000059 28 6 -0.000000900 -0.000001040 -0.000000160 29 6 -0.000001443 -0.000000727 -0.000000144 30 6 -0.000000977 -0.000000531 -0.000000109 31 6 -0.000001377 -0.000001262 -0.000000266 32 1 0.000001754 0.000001070 0.000000222 33 1 -0.000000638 0.000002524 0.000000126 34 1 0.000000923 -0.000001073 -0.000000013 35 1 -0.000001989 -0.000002080 -0.000000308 36 1 -0.000000532 0.000001141 0.000000051 37 1 0.000001992 -0.000001075 0.000000109 38 1 0.000001335 -0.000001074 0.000000036 39 1 0.000000516 -0.000001425 -0.000000066 40 1 -0.000002220 -0.000000622 -0.000000236 41 1 -0.000001392 -0.000000265 -0.000000143 42 1 -0.000000299 0.000002186 0.000000131 43 1 0.000000987 0.000002405 0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002606 RMS 0.000001006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000046 Search for a local minimum. Step number 59 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 59 DE= -3.46D-11 DEPred=-5.39D-12 R= 6.42D+00 Trust test= 6.42D+00 RLast= 2.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00171 0.00239 0.00272 0.00972 0.01118 Eigenvalues --- 0.01213 0.01537 0.01581 0.01586 0.01809 Eigenvalues --- 0.01874 0.01957 0.01971 0.02056 0.02099 Eigenvalues --- 0.02114 0.02141 0.02156 0.02163 0.02196 Eigenvalues --- 0.02212 0.02222 0.02232 0.02251 0.02376 Eigenvalues --- 0.02461 0.02522 0.02550 0.02604 0.02764 Eigenvalues --- 0.02860 0.03375 0.04989 0.05238 0.05399 Eigenvalues --- 0.05611 0.05938 0.06539 0.06797 0.07106 Eigenvalues --- 0.07682 0.08256 0.09189 0.09942 0.12097 Eigenvalues --- 0.13072 0.15104 0.15834 0.15895 0.15963 Eigenvalues --- 0.15994 0.16001 0.16008 0.16017 0.16114 Eigenvalues --- 0.16733 0.17740 0.19301 0.20293 0.20774 Eigenvalues --- 0.22017 0.22412 0.22849 0.22932 0.23815 Eigenvalues --- 0.23983 0.24376 0.24554 0.24682 0.24959 Eigenvalues --- 0.25013 0.25235 0.25604 0.25997 0.27860 Eigenvalues --- 0.28988 0.30152 0.30503 0.31013 0.32355 Eigenvalues --- 0.33201 0.33660 0.34398 0.34759 0.34986 Eigenvalues --- 0.35079 0.35155 0.35248 0.35350 0.35415 Eigenvalues --- 0.35431 0.35448 0.35628 0.35662 0.35771 Eigenvalues --- 0.35987 0.36090 0.36687 0.40471 0.41011 Eigenvalues --- 0.42166 0.42545 0.44228 0.45821 0.46589 Eigenvalues --- 0.46689 0.47901 0.48370 0.49026 0.50362 Eigenvalues --- 0.50814 0.51359 0.51832 0.52507 0.53326 Eigenvalues --- 0.55008 0.56539 0.56785 0.58213 0.60838 Eigenvalues --- 0.64454 0.68347 1.28416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-4.12058407D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71009658D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 0.00000 -0.00001 -0.00001 2.97083 R22 2.77605 -0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79507 -0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 -0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54456 -0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 -0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 -0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 -0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86583 0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 -0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 0.00000 0.00000 0.00000 0.00000 1.94977 A9 2.00075 0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 -0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 -0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 -0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 -0.00000 0.00000 -0.00000 -0.00000 2.00702 A23 2.00702 0.00000 0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 -0.00000 0.00000 0.00000 0.00000 2.11061 A26 2.02757 -0.00000 0.00000 0.00000 0.00000 2.02758 A27 2.16568 0.00000 0.00000 -0.00000 -0.00000 2.16568 A28 1.94971 0.00000 0.00000 -0.00000 -0.00000 1.94970 A29 2.07594 -0.00000 0.00000 0.00000 0.00000 2.07594 A30 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A31 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A32 2.08227 -0.00000 0.00000 0.00000 0.00000 2.08227 A33 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A34 2.10872 -0.00000 0.00000 0.00000 0.00000 2.10872 A35 2.07580 0.00000 0.00000 -0.00000 -0.00000 2.07580 A36 2.08248 0.00000 0.00000 -0.00000 -0.00000 2.08248 A37 2.03576 -0.00000 0.00000 -0.00000 -0.00000 2.03575 A38 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A39 2.16898 0.00000 0.00000 0.00000 0.00000 2.16898 A40 2.12817 -0.00000 0.00000 0.00000 0.00000 2.12818 A41 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 A42 2.11561 -0.00000 0.00000 0.00000 0.00000 2.11561 A43 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A44 2.19278 0.00000 0.00000 0.00000 0.00000 2.19278 A45 2.02782 0.00000 0.00000 -0.00000 -0.00000 2.02782 A46 2.13210 -0.00000 0.00000 0.00000 0.00000 2.13211 A47 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92843 A48 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94508 A49 1.99223 0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19564 0.00000 0.00000 0.00000 0.00000 2.19564 A51 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A52 1.93193 -0.00000 0.00000 -0.00000 -0.00000 1.93193 A53 2.10261 0.00000 0.00000 -0.00000 -0.00000 2.10260 A54 2.24859 -0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99686 -0.00000 0.00000 -0.00000 -0.00000 1.99686 A56 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A57 2.20841 0.00000 0.00000 0.00000 0.00000 2.20841 A58 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A59 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 -0.00000 0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A62 2.10217 0.00000 0.00000 0.00000 0.00000 2.10217 A63 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A67 2.09649 0.00000 0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 -0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 -0.00000 0.00000 0.00000 0.00000 2.08892 A71 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A72 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09956 A73 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A74 2.07937 -0.00000 0.00000 0.00000 0.00000 2.07937 A75 2.09622 0.00000 0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 -0.00000 0.00000 0.00000 0.00000 3.14138 A77 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D1 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D2 3.13355 0.00000 0.00000 0.00001 0.00001 3.13355 D3 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D4 3.12251 -0.00000 0.00000 0.00000 0.00000 3.12251 D5 -0.85006 -0.00000 0.00000 -0.00002 -0.00002 -0.85008 D6 1.68445 0.00000 0.00000 -0.00002 -0.00002 1.68443 D7 2.90723 0.00000 0.00000 -0.00002 -0.00002 2.90721 D8 -0.00806 -0.00000 0.00000 0.00000 0.00000 -0.00806 D9 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D10 0.00716 0.00000 0.00000 -0.00000 -0.00000 0.00716 D11 -3.13134 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D12 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D13 3.11911 0.00000 0.00000 0.00000 0.00000 3.11911 D14 0.00553 -0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13676 -0.00000 0.00000 0.00000 0.00000 -3.13676 D16 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D17 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D18 -3.12112 -0.00000 0.00000 -0.00001 -0.00001 -3.12112 D19 0.01753 -0.00000 0.00000 -0.00001 -0.00001 0.01753 D20 -0.84121 0.00000 0.00000 0.00002 0.00002 -0.84119 D21 -2.99317 0.00000 0.00000 0.00002 0.00002 -2.99315 D22 1.21682 0.00000 0.00000 0.00003 0.00003 1.21684 D23 2.27335 0.00000 0.00000 0.00003 0.00003 2.27338 D24 0.12139 0.00000 0.00000 0.00003 0.00003 0.12142 D25 -1.95181 0.00000 0.00000 0.00003 0.00003 -1.95178 D26 -0.00409 -0.00000 0.00000 -0.00000 -0.00000 -0.00409 D27 -3.13128 -0.00000 0.00000 -0.00000 -0.00000 -3.13128 D28 -0.00265 -0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13507 0.00000 0.00000 -0.00000 -0.00000 -3.13507 D30 1.17320 -0.00000 0.00000 0.00001 0.00001 1.17321 D31 -1.31925 -0.00000 0.00000 0.00001 0.00001 -1.31924 D32 -2.62472 -0.00000 0.00000 0.00000 0.00000 -2.62472 D33 -3.00036 0.00000 0.00000 0.00001 0.00001 -3.00035 D34 0.79038 0.00000 0.00000 0.00001 0.00001 0.79038 D35 -0.51510 -0.00000 0.00000 0.00000 0.00000 -0.51510 D36 -0.90243 0.00000 0.00000 0.00001 0.00001 -0.90242 D37 2.88831 0.00000 0.00000 0.00001 0.00001 2.88831 D38 1.58283 -0.00000 0.00000 0.00000 0.00000 1.58284 D39 -0.03395 0.00000 0.00000 -0.00000 -0.00000 -0.03395 D40 -2.58419 0.00000 0.00000 -0.00001 -0.00001 -2.58420 D41 2.44759 0.00000 0.00000 -0.00000 -0.00000 2.44759 D42 -0.10265 0.00000 0.00000 -0.00001 -0.00001 -0.10266 D43 0.07933 -0.00000 0.00000 0.00000 0.00000 0.07933 D44 2.67346 -0.00000 0.00000 0.00000 0.00000 2.67346 D45 -2.39486 0.00000 0.00000 0.00001 0.00001 -2.39485 D46 0.19927 0.00000 0.00000 0.00000 0.00000 0.19928 D47 -2.89190 -0.00000 0.00000 -0.00001 -0.00001 -2.89191 D48 0.26651 -0.00000 0.00000 -0.00001 -0.00001 0.26650 D49 -0.27040 -0.00000 0.00000 -0.00001 -0.00001 -0.27041 D50 2.88801 -0.00000 0.00000 -0.00001 -0.00001 2.88800 D51 2.28729 -0.00000 0.00000 -0.00002 -0.00002 2.28727 D52 -0.83748 0.00000 0.00000 -0.00002 -0.00002 -0.83750 D53 0.05086 0.00000 0.00000 0.00002 0.00002 0.05088 D54 3.08344 -0.00000 0.00000 0.00001 0.00001 3.08346 D55 -2.52204 0.00000 0.00000 0.00002 0.00002 -2.52203 D56 0.51054 -0.00000 0.00000 0.00001 0.00001 0.51055 D57 1.21009 0.00000 0.00000 0.00002 0.00002 1.21011 D58 -2.04051 -0.00000 0.00000 0.00001 0.00001 -2.04050 D59 -0.22674 -0.00000 0.00000 0.00001 0.00001 -0.22673 D60 -2.56738 -0.00000 0.00000 0.00000 0.00000 -2.56738 D61 2.28238 -0.00000 0.00000 -0.00000 -0.00000 2.28238 D62 -0.05826 -0.00000 0.00000 -0.00000 -0.00000 -0.05827 D63 3.13135 0.00000 0.00000 0.00000 0.00000 3.13135 D64 -0.20465 -0.00000 0.00000 0.00000 0.00000 -0.20465 D65 -0.02725 -0.00000 0.00000 0.00000 0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 0.00000 0.00000 2.91993 D67 -2.84012 -0.00000 0.00000 0.00000 0.00000 -2.84012 D68 0.47926 0.00000 0.00000 0.00001 0.00001 0.47927 D69 0.49219 0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47161 0.00000 0.00000 0.00001 0.00001 -2.47161 D71 -0.25770 0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 0.00000 -0.00000 -0.00000 2.69418 D73 2.77576 -0.00000 0.00000 -0.00001 -0.00001 2.77575 D74 -0.25339 0.00000 0.00000 -0.00000 -0.00000 -0.25340 D75 -0.06643 -0.00000 0.00000 -0.00004 -0.00004 -0.06647 D76 3.05896 -0.00000 0.00000 -0.00004 -0.00004 3.05892 D77 1.26688 -0.00000 0.00000 -0.00004 -0.00004 1.26684 D78 -1.89091 -0.00000 0.00000 -0.00004 -0.00004 -1.89095 D79 -2.68229 -0.00000 0.00000 -0.00004 -0.00004 -2.68232 D80 0.44310 -0.00000 0.00000 -0.00003 -0.00003 0.44307 D81 0.00812 0.00000 0.00000 0.00000 0.00000 0.00812 D82 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D83 -3.12162 -0.00000 0.00000 -0.00000 -0.00000 -3.12163 D84 0.00999 -0.00000 0.00000 -0.00000 -0.00000 0.00998 D85 -2.95339 -0.00000 0.00000 -0.00003 -0.00003 -2.95342 D86 0.18860 -0.00000 0.00000 -0.00003 -0.00003 0.18858 D87 0.19860 -0.00000 0.00000 -0.00003 -0.00003 0.19857 D88 -2.94259 -0.00000 0.00000 -0.00003 -0.00003 -2.94262 D89 -3.13237 0.00000 0.00000 -0.00000 -0.00000 -3.13237 D90 0.02165 -0.00000 0.00000 -0.00000 -0.00000 0.02164 D91 0.00882 0.00000 0.00000 -0.00000 -0.00000 0.00882 D92 -3.12035 -0.00000 0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 0.00000 0.00000 3.12459 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.365537D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702878 5.253427 7.299986 2 9 0 -1.095085 8.018751 3.886659 3 9 0 3.921132 9.708272 4.018091 4 8 0 3.114600 5.637896 4.848982 5 1 0 3.291222 5.419325 3.912287 6 7 0 5.239044 7.464274 0.932076 7 7 0 4.373434 6.037510 2.444559 8 7 0 4.968084 7.082793 3.068148 9 7 0 2.058794 7.509275 8.470583 10 7 0 -0.511718 9.399507 15.388684 11 6 0 4.559865 6.315763 1.166684 12 6 0 5.473150 7.920325 2.151350 13 6 0 4.956315 7.167509 4.518558 14 6 0 3.554946 6.926147 5.049150 15 6 0 2.442634 8.032162 4.944378 16 6 0 1.083252 7.559947 4.602635 17 6 0 0.139084 8.436365 4.210758 18 6 0 0.379432 9.855968 4.369464 19 6 0 1.668191 10.259558 4.336106 20 6 0 2.682293 9.397525 4.456952 21 6 0 3.103873 7.548837 6.300878 22 6 0 2.323016 6.880686 7.361967 23 6 0 1.047578 5.474338 8.868865 24 6 0 1.335561 6.724876 9.341061 25 6 0 0.939874 7.282836 10.648892 26 6 0 0.403876 6.470880 11.656257 27 6 0 0.026673 7.010270 12.875427 28 6 0 0.187878 8.381328 13.106351 29 6 0 0.728869 9.202113 12.110864 30 6 0 1.100496 8.651706 10.894277 31 6 0 -0.199017 8.944596 14.368641 32 1 0 4.193030 5.666473 0.385200 33 1 0 5.989693 8.831686 2.412233 34 1 0 0.852066 6.506193 4.686076 35 1 0 -0.453335 10.488388 4.671851 36 1 0 3.744867 8.323856 6.708292 37 1 0 0.485864 4.683654 9.344126 38 1 0 0.287499 5.404406 11.498597 39 1 0 -0.386106 6.374517 13.650272 40 1 0 0.854320 10.263548 12.292018 41 1 0 1.519942 9.281016 10.118621 42 1 0 5.344812 8.140569 4.805513 43 1 0 5.602127 6.386927 4.928630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208303 0.000000 3 F 5.961303 5.294733 0.000000 4 O 2.854505 4.931124 4.231883 0.000000 5 H 3.745246 5.098761 4.336248 0.977940 0.000000 6 N 7.612004 7.011291 4.036819 4.815711 4.105787 7 N 5.596592 5.992468 4.019338 2.743284 1.925503 8 N 5.649479 6.189346 2.981885 2.948644 2.508299 9 N 2.566286 5.587386 5.303638 4.211031 5.163800 10 N 9.355289 11.599284 12.208025 11.763724 12.728389 11 C 6.848966 6.502069 4.477457 4.013430 3.154583 12 C 6.916340 6.794313 3.015002 4.248466 3.757221 13 C 4.688807 6.143562 2.788826 2.416777 2.489226 14 C 3.360717 4.916092 2.989548 1.376068 1.905917 15 C 3.717190 3.692479 2.419362 2.488604 2.934661 16 C 3.602731 2.338435 3.607015 2.807372 3.151821 17 C 4.703177 1.342615 3.994842 4.134302 4.373511 18 C 5.614521 2.404718 3.562151 5.050070 5.326475 19 C 5.817829 3.585932 2.341110 4.869794 5.122666 20 C 5.120122 4.061384 1.350514 3.804653 4.061223 21 C 2.868783 4.866263 3.246873 2.399961 3.205509 22 C 1.742522 5.005635 4.661623 2.913112 3.869533 23 C 1.714526 5.990611 7.050782 4.523140 5.441014 24 C 2.542846 6.110045 6.627204 4.952300 5.916135 25 C 3.989467 7.100030 7.664083 6.408917 7.374508 26 C 4.706027 8.062843 9.010737 7.374339 8.331363 27 C 6.081258 9.114457 10.044821 8.708761 9.670898 28 C 6.767042 9.315588 9.914355 9.180211 10.145690 29 C 6.299631 8.506744 8.714339 8.433877 9.385723 30 C 4.982980 7.370748 7.506947 7.048777 7.999735 31 C 8.198037 10.560875 11.166589 10.608404 11.573446 32 H 7.361096 6.764435 5.441320 4.592295 3.648929 33 H 7.420974 7.282093 2.761544 4.940061 4.601751 34 H 3.020899 2.591968 4.485386 2.428896 2.780200 35 H 6.241888 2.669734 4.491320 6.024019 6.347760 36 H 3.734616 5.610689 3.030653 3.326958 4.057060 37 H 2.446277 6.588340 8.087923 5.294067 6.157607 38 H 4.433331 8.166269 9.364002 7.229412 8.159331 39 H 6.778409 9.926445 11.065493 9.500540 10.452918 40 H 7.123324 8.915680 8.841467 9.050100 9.981226 41 H 4.919313 6.875248 6.569987 6.601844 7.521215 42 H 5.274625 6.506259 2.259334 3.352478 3.524238 43 H 4.702371 6.971456 3.832252 2.599073 2.703606 6 7 8 9 10 6 N 0.000000 7 N 2.252230 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181999 6.620923 6.150785 0.000000 10 N 15.678326 14.237911 13.681776 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811963 15.410896 12 C 1.322655 2.200077 1.340549 7.194407 14.602522 13 C 3.609829 2.432719 1.452929 4.912325 12.370967 14 C 4.480632 2.871148 2.438414 3.779513 11.382497 15 C 4.923513 3.735737 3.286250 3.585368 10.939897 16 C 5.545518 4.219053 4.204075 3.989394 11.057430 17 C 6.140384 5.177229 5.143634 4.763495 11.238203 18 C 6.414956 5.851319 5.517214 5.014618 11.064615 19 C 5.670276 5.359289 4.752773 4.981016 11.298281 20 C 4.764367 4.266075 3.537175 4.479226 11.388787 21 C 5.778420 4.332100 3.760721 2.408605 9.954180 22 C 7.084299 5.394077 5.047188 1.301525 8.877408 23 C 9.193523 7.256046 7.183719 2.306980 7.768294 24 C 9.300264 7.567224 7.257600 1.376982 6.865846 25 C 10.626962 8.980605 8.586861 2.459327 5.390087 26 C 11.805666 10.039949 9.744847 3.737049 4.831788 27 C 13.039117 11.342117 10.982055 4.876595 3.509242 28 C 13.212428 11.691287 11.193841 5.074559 2.595220 29 C 12.178960 10.804398 10.209465 4.229190 3.510288 30 C 10.852789 9.431007 8.869500 2.845660 4.833025 31 C 14.570695 13.097412 12.564489 6.476492 1.159833 32 H 2.150652 2.100279 3.131275 8.562961 16.160901 33 H 2.150385 3.228120 2.128976 7.341958 14.525118 34 H 5.852864 4.200488 4.460018 4.096933 11.170362 35 H 7.452139 6.933171 6.600132 5.442083 10.772167 36 H 6.027945 4.878718 4.035733 2.571391 9.727525 37 H 10.054211 8.034311 8.076761 3.349824 7.731178 38 H 11.849567 9.953457 9.787611 4.091068 5.633148 39 H 13.949280 12.179278 11.880672 5.839041 3.491192 40 H 12.494400 11.279008 10.588675 4.862113 3.493131 41 H 10.075956 8.806474 8.150524 2.479003 5.649358 42 H 3.933457 3.307649 2.068635 4.962780 12.160895 43 H 4.155112 2.793276 2.085098 5.134228 12.484689 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481050 2.537228 0.000000 14 C 4.056596 3.614573 1.517768 0.000000 15 C 4.658291 4.122808 2.692126 1.572096 0.000000 16 C 5.043867 5.040821 3.893802 2.590434 1.479086 17 C 5.771192 5.741056 4.991038 3.827764 2.451106 18 C 6.345618 5.883256 5.310169 4.373753 2.813111 19 C 5.827567 4.972211 4.517280 3.896140 2.435374 20 C 4.883483 3.909835 3.185584 2.686993 1.469434 21 C 5.477256 4.792709 2.598772 1.469025 1.584592 22 C 6.610913 6.176951 3.886065 2.620848 2.680474 23 C 8.506924 8.407946 6.088533 4.794254 4.887765 24 C 8.796815 8.380972 6.046678 4.835978 4.718625 25 C 10.195678 9.652213 7.329809 6.190553 5.946533 26 C 11.283947 10.869300 8.494512 7.334192 7.186338 27 C 12.574850 12.062261 9.703781 8.585244 8.353602 28 C 12.881634 12.172045 9.897552 8.852864 8.474883 29 C 11.949168 11.105994 8.924910 7.939430 7.460850 30 C 10.585365 9.802745 7.597367 6.570190 6.130780 31 C 14.277584 13.508694 11.258758 10.247892 9.829933 32 H 1.080213 3.136533 4.463223 4.873023 5.426460 33 H 3.150503 1.079563 2.876449 4.063546 4.430872 34 H 5.115678 5.457016 4.160560 2.759301 2.219281 35 H 7.404673 6.933333 6.349493 5.375708 3.807093 36 H 5.950301 4.890350 2.756751 2.177708 2.211852 37 H 9.280724 9.331939 7.031399 5.735404 5.865086 38 H 11.217492 10.981433 8.580637 7.388321 7.382920 39 H 13.427810 12.997908 10.609359 9.477104 9.302803 40 H 12.372919 11.386722 9.318718 8.419666 7.841532 41 H 9.908130 8.997597 6.901904 5.948629 5.402202 42 H 4.145738 2.666376 1.086333 2.176649 2.907520 43 H 3.904307 3.175096 1.092950 2.120432 3.562225 16 17 18 19 20 16 C 0.000000 17 C 1.346525 0.000000 18 C 2.412767 1.448526 0.000000 19 C 2.775084 2.382837 1.350887 0.000000 20 C 2.440256 2.729900 2.349679 1.336453 0.000000 21 C 2.639519 3.734472 4.059038 3.642734 2.644889 22 C 3.100374 4.137610 4.645955 4.582729 3.860398 23 C 4.748869 5.594366 6.315830 6.620377 6.126064 24 C 4.818057 5.539021 5.952705 6.136301 5.728111 25 C 6.054302 6.589496 6.809282 7.017306 6.771119 26 C 7.169463 7.705108 8.034722 8.338895 8.098544 27 C 8.358085 8.781963 8.976293 9.282912 9.144508 28 C 8.590084 8.895897 8.862531 9.090449 9.059076 29 C 7.693880 7.959012 7.776818 7.902365 7.901671 30 C 6.385687 6.755746 6.674082 6.776214 6.670643 31 C 9.946675 10.176207 10.057273 10.289186 10.331924 32 H 5.571599 6.224281 6.926020 6.563603 5.725578 33 H 5.521626 6.133564 6.029505 4.941203 3.929370 34 H 1.082038 2.111833 3.397737 3.856979 3.429582 35 H 3.307818 2.185032 1.088529 2.160084 3.326910 36 H 3.478727 4.387711 4.375344 3.699566 2.711154 37 H 5.577783 6.368246 7.177146 7.587415 7.136480 38 H 7.268691 7.894771 8.405320 8.762425 8.441848 39 H 9.242510 9.676335 9.941829 10.298901 10.152378 40 H 8.154046 8.316063 7.947232 7.997433 8.091955 41 H 5.794728 6.125606 5.889324 5.866600 5.780928 42 H 4.305714 5.247936 5.271407 4.269426 2.964868 43 H 4.680008 5.878807 6.294716 5.551955 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539836 1.475911 0.000000 26 C 6.093608 4.721437 3.029357 2.508522 1.400482 27 C 7.279005 5.973963 4.410655 3.779733 2.421918 28 C 7.450539 6.309413 5.210179 4.270647 2.794868 29 C 6.490755 5.521083 4.950600 3.765181 2.421881 30 C 5.131195 4.136217 3.768391 2.486044 1.399935 31 C 8.828705 7.727474 6.621497 5.706019 4.230254 32 H 6.302761 7.324379 9.050047 9.460062 10.887563 33 H 5.009513 6.461485 8.796840 8.608615 9.784793 34 H 2.960629 3.076415 4.312618 4.685133 6.013823 35 H 4.893712 5.287757 6.708828 6.258250 6.923988 36 H 1.085133 2.128777 4.479196 3.910622 4.947731 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288628 4.840914 2.738266 2.738072 2.162428 39 H 8.220254 6.865736 5.072241 4.653622 3.404636 40 H 6.951540 6.156803 5.889980 4.632703 3.404676 41 H 4.481567 3.742413 4.034330 2.678142 2.147181 42 H 2.758273 4.153795 6.487360 6.216870 7.367785 43 H 3.078047 4.113088 6.091156 6.147140 7.433751 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918115 13.235184 13.610267 12.727621 11.354122 33 H 11.055620 12.180049 12.174894 11.039788 9.791921 34 H 6.984665 8.246262 8.652070 7.900040 6.573181 35 H 8.102907 8.923361 8.717319 7.641401 6.671310 36 H 6.251248 7.320112 7.320563 6.249429 4.962123 37 H 2.923499 4.253714 5.283552 5.303806 4.304205 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610075 9.730554 9.775267 8.706432 7.439659 43 H 8.502342 9.727580 10.008339 9.124604 7.809152 31 32 33 34 35 31 C 0.000000 32 H 15.019080 0.000000 33 H 13.463602 4.165985 0.000000 34 H 10.040052 5.510417 6.080583 0.000000 35 H 9.822205 7.950783 7.025892 4.190723 0.000000 36 H 8.638315 6.873428 4.873731 3.970082 5.143656 37 H 6.623476 9.745325 9.774940 5.015295 7.510472 38 H 4.583317 11.782591 11.261585 6.924097 8.544014 39 H 2.675138 14.051048 13.152263 9.050261 9.876260 40 H 2.676101 13.192891 11.226417 8.483400 7.734821 41 H 4.596811 10.721464 8.920145 6.136631 5.917674 42 H 11.083046 5.194893 2.573190 4.782281 6.256887 43 H 11.371400 4.811171 3.529775 4.757744 7.318234 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589660 2.280478 0.000000 39 H 8.309991 4.707679 2.454499 0.000000 40 H 6.579944 6.321474 4.956013 4.302101 0.000000 41 H 4.182917 4.775447 4.295504 4.955130 2.476303 42 H 2.492786 7.493907 8.823853 10.686071 8.984392 43 H 3.219985 6.969496 8.507355 10.579514 9.580675 41 42 43 41 H 0.000000 42 H 6.645251 0.000000 43 H 7.209437 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251301 0.0642732 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1513392471 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1172134438 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000010 -0.000019 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3458 2682. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2391 1838. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001672 -0.000000351 0.000000165 2 9 -0.000000061 -0.000002549 -0.000000205 3 9 -0.000001250 0.000001188 -0.000000019 4 8 0.000001659 0.000000712 0.000000062 5 1 0.000001775 0.000000573 0.000000261 6 7 0.000000421 0.000002058 0.000000283 7 7 0.000001455 0.000001108 0.000000191 8 7 0.000000625 0.000001967 0.000000198 9 7 -0.000000058 0.000000066 -0.000000157 10 7 -0.000001776 -0.000001397 -0.000000192 11 6 0.000001242 0.000001326 0.000000330 12 6 -0.000000097 0.000002126 -0.000000094 13 6 0.000000479 0.000001965 0.000000149 14 6 0.000000197 0.000000204 0.000000162 15 6 0.000000027 0.000000718 0.000000068 16 6 0.000000114 -0.000000956 0.000000039 17 6 -0.000000674 -0.000001785 -0.000000186 18 6 -0.000001404 -0.000001360 -0.000000203 19 6 -0.000001634 -0.000000592 -0.000000193 20 6 -0.000001714 0.000000035 -0.000000224 21 6 0.000000393 0.000000675 -0.000000109 22 6 0.000000404 0.000000225 0.000000125 23 6 0.000001500 -0.000000726 0.000000033 24 6 0.000000445 -0.000000522 0.000000062 25 6 0.000000021 -0.000000649 -0.000000046 26 6 0.000000553 -0.000001024 -0.000000057 27 6 0.000000088 -0.000001181 0.000000000 28 6 -0.000000905 -0.000001087 -0.000000159 29 6 -0.000001432 -0.000000624 -0.000000207 30 6 -0.000000982 -0.000000527 -0.000000111 31 6 -0.000001374 -0.000001252 -0.000000270 32 1 0.000001768 0.000001050 0.000000262 33 1 -0.000000745 0.000002504 0.000000172 34 1 0.000000907 -0.000001133 0.000000030 35 1 -0.000002050 -0.000002072 -0.000000383 36 1 -0.000000521 0.000001077 0.000000088 37 1 0.000001997 -0.000001036 0.000000109 38 1 0.000001369 -0.000001051 0.000000056 39 1 0.000000552 -0.000001420 -0.000000070 40 1 -0.000002245 -0.000000628 -0.000000245 41 1 -0.000001423 -0.000000263 -0.000000147 42 1 -0.000000323 0.000002218 0.000000127 43 1 0.000001004 0.000002386 0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002549 RMS 0.000001018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000379 RMS 0.000000075 Search for a local minimum. Step number 60 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 60 DE= 1.50D-11 DEPred=-2.37D-11 R=-6.34D-01 Trust test=-6.34D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00172 0.00257 0.00313 0.00958 0.01117 Eigenvalues --- 0.01239 0.01532 0.01549 0.01587 0.01809 Eigenvalues --- 0.01875 0.01941 0.01965 0.02053 0.02099 Eigenvalues --- 0.02110 0.02143 0.02156 0.02163 0.02196 Eigenvalues --- 0.02212 0.02222 0.02231 0.02250 0.02378 Eigenvalues --- 0.02460 0.02519 0.02548 0.02597 0.02756 Eigenvalues --- 0.02884 0.03370 0.04993 0.05232 0.05434 Eigenvalues --- 0.05589 0.05947 0.06543 0.06836 0.07109 Eigenvalues --- 0.07712 0.08259 0.09181 0.10031 0.12163 Eigenvalues --- 0.12994 0.15007 0.15821 0.15899 0.15960 Eigenvalues --- 0.15995 0.16001 0.16009 0.16013 0.16110 Eigenvalues --- 0.16730 0.17728 0.19299 0.20348 0.20771 Eigenvalues --- 0.22016 0.22461 0.22813 0.22945 0.23801 Eigenvalues --- 0.23975 0.24365 0.24556 0.24653 0.24959 Eigenvalues --- 0.25014 0.25226 0.25494 0.25998 0.27803 Eigenvalues --- 0.29086 0.30038 0.30440 0.30866 0.32328 Eigenvalues --- 0.33221 0.33721 0.34366 0.34746 0.34987 Eigenvalues --- 0.35094 0.35166 0.35255 0.35352 0.35413 Eigenvalues --- 0.35434 0.35444 0.35616 0.35653 0.35768 Eigenvalues --- 0.35987 0.36091 0.36695 0.40430 0.40974 Eigenvalues --- 0.42163 0.42544 0.43983 0.45824 0.46560 Eigenvalues --- 0.46670 0.47904 0.48388 0.49002 0.50370 Eigenvalues --- 0.50550 0.51293 0.51829 0.52512 0.53297 Eigenvalues --- 0.54988 0.56522 0.56782 0.58201 0.60849 Eigenvalues --- 0.64452 0.68423 1.28382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-9.56335640D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71752256D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56015 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97083 0.00000 0.00000 0.00001 0.00001 2.97084 R22 2.77605 -0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 0.00000 0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99445 R26 2.54456 0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 0.00000 0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 -0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 -0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86583 A3 1.79405 -0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 -0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94977 0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 -0.00000 0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 0.00000 0.00000 -0.00000 -0.00000 1.90511 A18 1.96091 -0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 -0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00702 0.00000 0.00000 -0.00000 -0.00000 2.00702 A23 2.00702 0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 -0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 -0.00000 0.00000 0.00000 0.00000 2.11061 A26 2.02758 0.00000 0.00000 -0.00000 -0.00000 2.02757 A27 2.16568 0.00000 0.00000 0.00000 0.00000 2.16568 A28 1.94970 -0.00000 0.00000 0.00000 0.00000 1.94971 A29 2.07594 0.00000 0.00000 0.00000 0.00000 2.07594 A30 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A31 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A32 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A33 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A34 2.10872 0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07580 A36 2.08248 -0.00000 0.00000 0.00000 0.00000 2.08248 A37 2.03575 -0.00000 0.00000 0.00001 0.00001 2.03576 A38 2.06335 -0.00000 0.00000 -0.00000 -0.00000 2.06335 A39 2.16898 0.00000 0.00000 -0.00000 -0.00000 2.16897 A40 2.12818 -0.00000 0.00000 -0.00001 -0.00001 2.12817 A41 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 A42 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A43 2.10084 0.00000 0.00000 0.00001 0.00001 2.10085 A44 2.19278 0.00000 0.00000 0.00000 0.00000 2.19278 A45 2.02782 -0.00000 0.00000 -0.00000 -0.00000 2.02782 A46 2.13211 0.00000 0.00000 -0.00000 -0.00000 2.13211 A47 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A48 1.94508 0.00000 0.00000 -0.00000 -0.00000 1.94508 A49 1.99223 -0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19564 0.00000 0.00000 -0.00000 -0.00000 2.19564 A51 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A52 1.93193 -0.00000 0.00000 0.00000 0.00000 1.93193 A53 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99686 -0.00000 0.00000 0.00000 0.00000 1.99686 A56 2.07788 -0.00000 0.00000 0.00000 0.00000 2.07788 A57 2.20841 0.00000 0.00000 -0.00000 -0.00000 2.20841 A58 2.11860 0.00000 0.00000 -0.00000 -0.00000 2.11860 A59 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 0.00000 0.00000 0.00000 0.00000 2.07686 A61 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A62 2.10217 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.12251 D5 -0.85008 0.00000 0.00000 0.00003 0.00003 -0.85005 D6 1.68443 -0.00000 0.00000 0.00003 0.00003 1.68446 D7 2.90721 0.00000 0.00000 0.00003 0.00003 2.90724 D8 -0.00806 0.00000 0.00000 -0.00000 -0.00000 -0.00806 D9 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D10 0.00716 -0.00000 0.00000 0.00000 0.00000 0.00716 D11 -3.13134 0.00000 0.00000 -0.00000 -0.00000 -3.13135 D12 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D13 3.11911 0.00000 0.00000 -0.00001 -0.00001 3.11910 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13676 -0.00000 0.00000 -0.00000 -0.00000 -3.13676 D16 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D17 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D18 -3.12112 0.00000 0.00000 0.00001 0.00001 -3.12111 D19 0.01753 -0.00000 0.00000 0.00002 0.00002 0.01754 D20 -0.84119 -0.00000 0.00000 -0.00005 -0.00005 -0.84124 D21 -2.99315 -0.00000 0.00000 -0.00005 -0.00005 -2.99320 D22 1.21684 -0.00000 0.00000 -0.00005 -0.00005 1.21679 D23 2.27338 -0.00000 0.00000 -0.00007 -0.00007 2.27331 D24 0.12142 -0.00000 0.00000 -0.00007 -0.00007 0.12135 D25 -1.95178 -0.00000 0.00000 -0.00007 -0.00007 -1.95184 D26 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00409 D27 -3.13128 0.00000 0.00000 0.00000 0.00000 -3.13128 D28 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D29 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D30 1.17321 0.00000 0.00000 -0.00001 -0.00001 1.17320 D31 -1.31924 -0.00000 0.00000 -0.00001 -0.00001 -1.31925 D32 -2.62472 0.00000 0.00000 -0.00000 -0.00000 -2.62472 D33 -3.00035 -0.00000 0.00000 -0.00001 -0.00001 -3.00036 D34 0.79038 -0.00000 0.00000 -0.00000 -0.00000 0.79038 D35 -0.51510 0.00000 0.00000 -0.00000 -0.00000 -0.51510 D36 -0.90242 -0.00000 0.00000 -0.00001 -0.00001 -0.90243 D37 2.88831 -0.00000 0.00000 -0.00000 -0.00000 2.88831 D38 1.58284 0.00000 0.00000 -0.00000 -0.00000 1.58283 D39 -0.03395 0.00000 0.00000 -0.00000 -0.00000 -0.03396 D40 -2.58420 0.00000 0.00000 -0.00000 -0.00000 -2.58420 D41 2.44759 0.00000 0.00000 -0.00001 -0.00001 2.44758 D42 -0.10266 0.00000 0.00000 -0.00000 -0.00000 -0.10266 D43 0.07933 -0.00000 0.00000 0.00000 0.00000 0.07934 D44 2.67346 -0.00000 0.00000 0.00000 0.00000 2.67346 D45 -2.39485 -0.00000 0.00000 -0.00000 -0.00000 -2.39485 D46 0.19928 -0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89191 0.00000 0.00000 0.00002 0.00002 -2.89189 D48 0.26650 -0.00000 0.00000 0.00001 0.00001 0.26652 D49 -0.27041 0.00000 0.00000 0.00002 0.00002 -0.27039 D50 2.88800 0.00000 0.00000 0.00001 0.00001 2.88801 D51 2.28727 0.00000 0.00000 0.00002 0.00002 2.28730 D52 -0.83750 0.00000 0.00000 0.00002 0.00002 -0.83748 D53 0.05088 -0.00000 0.00000 -0.00003 -0.00003 0.05085 D54 3.08346 0.00000 0.00000 -0.00002 -0.00002 3.08343 D55 -2.52203 -0.00000 0.00000 -0.00003 -0.00003 -2.52206 D56 0.51055 0.00000 0.00000 -0.00002 -0.00002 0.51053 D57 1.21011 -0.00000 0.00000 -0.00004 -0.00004 1.21007 D58 -2.04050 -0.00000 0.00000 -0.00003 -0.00003 -2.04052 D59 -0.22673 0.00000 0.00000 -0.00001 -0.00001 -0.22674 D60 -2.56738 0.00000 0.00000 -0.00001 -0.00001 -2.56738 D61 2.28238 0.00000 0.00000 -0.00000 -0.00000 2.28238 D62 -0.05827 0.00000 0.00000 0.00000 0.00000 -0.05827 D63 3.13135 -0.00000 0.00000 -0.00000 -0.00000 3.13134 D64 -0.20465 0.00000 0.00000 -0.00001 -0.00001 -0.20466 D65 -0.02725 -0.00000 0.00000 0.00000 0.00000 -0.02725 D66 2.91993 0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 0.00000 0.00000 -0.00001 -0.00001 -2.84013 D68 0.47927 -0.00000 0.00000 -0.00001 -0.00001 0.47926 D69 0.49219 -0.00000 0.00000 -0.00000 -0.00000 0.49219 D70 -2.47161 -0.00000 0.00000 -0.00001 -0.00001 -2.47162 D71 -0.25770 0.00000 0.00000 0.00000 0.00000 -0.25770 D72 2.69418 0.00000 0.00000 0.00001 0.00001 2.69418 D73 2.77575 0.00000 0.00000 0.00002 0.00002 2.77577 D74 -0.25340 -0.00000 0.00000 0.00001 0.00001 -0.25339 D75 -0.06647 -0.00000 0.00000 -0.00000 -0.00000 -0.06647 D76 3.05892 -0.00000 0.00000 -0.00000 -0.00000 3.05892 D77 1.26684 0.00000 0.00000 0.00000 0.00000 1.26685 D78 -1.89095 0.00000 0.00000 0.00000 0.00000 -1.89095 D79 -2.68232 -0.00000 0.00000 -0.00000 -0.00000 -2.68233 D80 0.44307 -0.00000 0.00000 -0.00000 -0.00000 0.44306 D81 0.00812 0.00000 0.00000 0.00000 0.00000 0.00812 D82 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D83 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12163 D84 0.00998 0.00000 0.00000 0.00000 0.00000 0.00998 D85 -2.95342 0.00000 0.00000 0.00001 0.00001 -2.95341 D86 0.18858 -0.00000 0.00000 0.00001 0.00001 0.18859 D87 0.19857 -0.00000 0.00000 0.00001 0.00001 0.19858 D88 -2.94262 -0.00000 0.00000 0.00001 0.00001 -2.94261 D89 -3.13237 -0.00000 0.00000 -0.00000 -0.00000 -3.13238 D90 0.02164 -0.00000 0.00000 -0.00000 -0.00000 0.02164 D91 0.00882 -0.00000 0.00000 -0.00000 -0.00000 0.00882 D92 -3.12035 0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13578 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.099570D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702860 5.253432 7.299981 2 9 0 -1.095068 8.018761 3.886613 3 9 0 3.921156 9.708286 4.018145 4 8 0 3.114593 5.637901 4.848981 5 1 0 3.291242 5.419318 3.912294 6 7 0 5.238994 7.464278 0.932078 7 7 0 4.373483 6.037469 2.444575 8 7 0 4.968085 7.082786 3.068155 9 7 0 2.058789 7.509276 8.470584 10 7 0 -0.511691 9.399493 15.388700 11 6 0 4.559882 6.315730 1.166697 12 6 0 5.473091 7.920345 2.151347 13 6 0 4.956315 7.167507 4.518564 14 6 0 3.554945 6.926147 5.049154 15 6 0 2.442634 8.032172 4.944382 16 6 0 1.083257 7.559958 4.602629 17 6 0 0.139097 8.436376 4.210728 18 6 0 0.379445 9.855978 4.369424 19 6 0 1.668205 10.259572 4.336089 20 6 0 2.682301 9.397534 4.456963 21 6 0 3.103871 7.548837 6.300880 22 6 0 2.323009 6.880687 7.361967 23 6 0 1.047560 5.474342 8.868860 24 6 0 1.335551 6.724877 9.341059 25 6 0 0.939869 7.282835 10.648894 26 6 0 0.403882 6.470876 11.656261 27 6 0 0.026686 7.010262 12.875435 28 6 0 0.187887 8.381321 13.106359 29 6 0 0.728868 9.202110 12.110869 30 6 0 1.100487 8.651706 10.894279 31 6 0 -0.198999 8.944585 14.368654 32 1 0 4.193072 5.666419 0.385220 33 1 0 5.989588 8.831734 2.412222 34 1 0 0.852066 6.506206 4.686076 35 1 0 -0.453329 10.488403 4.671783 36 1 0 3.744867 8.323852 6.708297 37 1 0 0.485842 4.683661 9.344118 38 1 0 0.287509 5.404401 11.498601 39 1 0 -0.386084 6.374507 13.650283 40 1 0 0.854316 10.263544 12.292024 41 1 0 1.519926 9.281017 10.118621 42 1 0 5.344813 8.140567 4.805518 43 1 0 5.602126 6.386925 4.928637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208313 0.000000 3 F 5.961292 5.294743 0.000000 4 O 2.854507 4.931115 4.231887 0.000000 5 H 3.745250 5.098772 4.336271 0.977940 0.000000 6 N 7.611983 7.011211 4.036841 4.815690 4.105763 7 N 5.596598 5.992499 4.019406 2.743287 1.925501 8 N 5.649476 6.189325 2.981911 2.948638 2.508287 9 N 2.566286 5.587412 5.303609 4.211030 5.163804 10 N 9.355289 11.599343 12.207990 11.763724 12.728394 11 C 6.848958 6.502055 4.477518 4.013418 3.154569 12 C 6.916321 6.794229 3.014991 4.248446 3.757198 13 C 4.688810 6.143552 2.788823 2.416777 2.489217 14 C 3.360717 4.916088 2.989546 1.376066 1.905919 15 C 3.717191 3.692478 2.419360 2.488607 2.934680 16 C 3.602732 2.338434 3.607022 2.807370 3.151841 17 C 4.703187 1.342615 3.994849 4.134297 4.373525 18 C 5.614537 2.404717 3.562152 5.050068 5.326489 19 C 5.817842 3.585936 2.341109 4.869799 5.122686 20 C 5.120121 4.061383 1.350515 3.804655 4.061241 21 C 2.868783 4.866272 3.246853 2.399959 3.205512 22 C 1.742523 5.005651 4.661602 2.913112 3.869538 23 C 1.714526 5.990634 7.050763 4.523141 5.441018 24 C 2.542846 6.110076 6.627179 4.952300 5.916140 25 C 3.989467 7.100070 7.664053 6.408918 7.374512 26 C 4.706027 8.062892 9.010708 7.374338 8.331365 27 C 6.081258 9.114511 10.044790 8.708761 9.670901 28 C 6.767042 9.315639 9.914321 9.180210 10.145694 29 C 6.299631 8.506787 8.714304 8.433877 9.385729 30 C 4.982980 7.370784 7.506913 7.048778 7.999741 31 C 8.198037 10.560931 11.166554 10.608403 11.573450 32 H 7.361089 6.764444 5.441395 4.592286 3.648919 33 H 7.420948 7.281971 2.761475 4.940037 4.601725 34 H 3.020892 2.591967 4.485395 2.428893 2.780224 35 H 6.241915 2.669728 4.491319 6.024022 6.347776 36 H 3.734616 5.610700 3.030619 3.326956 4.057060 37 H 2.446277 6.588363 8.087906 5.294069 6.157611 38 H 4.433331 8.166318 9.363976 7.229411 8.159332 39 H 6.778409 9.926503 11.065463 9.500539 10.452920 40 H 7.123324 8.915720 8.841430 9.050100 9.981233 41 H 4.919312 6.875274 6.569952 6.601845 7.521222 42 H 5.274629 6.506249 2.259313 3.352478 3.524231 43 H 4.702377 6.971449 3.832244 2.599077 2.703591 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181981 6.620937 6.150784 0.000000 10 N 15.678309 14.237925 13.681773 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811964 15.410899 12 C 1.322655 2.200078 1.340549 7.194386 14.602500 13 C 3.609829 2.432716 1.452929 4.912325 12.370963 14 C 4.480617 2.871165 2.438413 3.779511 11.382495 15 C 4.923487 3.735780 3.286254 3.585367 10.939899 16 C 5.545472 4.219095 4.204069 3.989400 11.057445 17 C 6.140316 5.177266 5.143618 4.763518 11.238247 18 C 6.414888 5.851358 5.517201 5.014651 11.064672 19 C 5.670229 5.359338 4.752771 4.981037 11.298314 20 C 4.764345 4.266127 3.537182 4.479223 11.388787 21 C 5.778404 4.332117 3.760720 2.408605 9.954179 22 C 7.084280 5.394090 5.047187 1.301525 8.877407 23 C 9.193502 7.256053 7.183716 2.306981 7.768294 24 C 9.300245 7.567236 7.257598 1.376982 6.865846 25 C 10.626943 8.980617 8.586859 2.459327 5.390087 26 C 11.805646 10.039957 9.744842 3.737048 4.831788 27 C 13.039098 11.342126 10.982050 4.876594 3.509242 28 C 13.212410 11.691300 11.193839 5.074559 2.595220 29 C 12.178944 10.804416 10.209465 4.229190 3.510289 30 C 10.852773 9.431025 8.869500 2.845661 4.833025 31 C 14.570678 13.097426 12.564487 6.476491 1.159833 32 H 2.150652 2.100278 3.131275 8.562967 16.160912 33 H 2.150385 3.228120 2.128975 7.341923 14.525081 34 H 5.852824 4.200526 4.460014 4.096929 11.170367 35 H 7.452065 6.933209 6.600120 5.442135 10.772254 36 H 6.027935 4.878733 4.035733 2.571391 9.727522 37 H 10.054189 8.034317 8.076758 3.349824 7.731178 38 H 11.849546 9.953459 9.787605 4.091066 5.633148 39 H 13.949260 12.179284 11.880666 5.839039 3.491191 40 H 12.494385 11.279029 10.588677 4.862114 3.493132 41 H 10.075941 8.806496 8.150527 2.479005 5.649358 42 H 3.933459 3.307651 2.068636 4.962781 12.160892 43 H 4.155123 2.793251 2.085096 5.134228 12.484680 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056597 3.614553 1.517768 0.000000 15 C 4.658306 4.122768 2.692129 1.572101 0.000000 16 C 5.043873 5.040764 3.893799 2.590433 1.479084 17 C 5.771187 5.740978 4.991031 3.827763 2.451105 18 C 6.345617 5.883176 5.310166 4.373756 2.813111 19 C 5.827583 4.972146 4.517281 3.896147 2.435379 20 C 4.883511 3.909790 3.185586 2.686996 1.469432 21 C 5.477258 4.792687 2.598772 1.469023 1.584593 22 C 6.610911 6.176930 3.886066 2.620847 2.680474 23 C 8.506917 8.407926 6.088534 4.794253 4.887765 24 C 8.796812 8.380951 6.046678 4.835977 4.718625 25 C 10.195677 9.652192 7.329808 6.190552 5.946534 26 C 11.283942 10.869279 8.494508 7.334189 7.186340 27 C 12.574847 12.062240 9.703776 8.585241 8.353604 28 C 12.881635 12.172024 9.897550 8.852862 8.474884 29 C 11.949174 11.105973 8.924910 7.939429 7.460850 30 C 10.585369 9.802724 7.597368 6.570190 6.130779 31 C 14.277586 13.508673 11.258754 10.247890 9.829935 32 H 1.080213 3.136533 4.463220 4.873028 5.426489 33 H 3.150503 1.079563 2.876453 4.063516 4.430803 34 H 5.115682 5.456969 4.160558 2.759299 2.219279 35 H 7.404668 6.933251 6.349495 5.375717 3.807097 36 H 5.950305 4.890334 2.756751 2.177707 2.211851 37 H 9.280715 9.331920 7.031401 5.735404 5.865087 38 H 11.217484 10.981412 8.580631 7.388317 7.382922 39 H 13.427805 12.997887 10.609353 9.477101 9.302806 40 H 12.372928 11.386702 9.318719 8.419666 7.841531 41 H 9.908138 8.997577 6.901908 5.948631 5.402198 42 H 4.145740 2.666378 1.086333 2.176649 2.907520 43 H 3.904297 3.175117 1.092950 2.120433 3.562229 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448524 0.000000 19 C 2.775089 2.382841 1.350889 0.000000 20 C 2.440256 2.729899 2.349676 1.336454 0.000000 21 C 2.639520 3.734481 4.059054 3.642749 2.644888 22 C 3.100378 4.137626 4.645978 4.582746 3.860396 23 C 4.748873 5.594384 6.315856 6.620394 6.126062 24 C 4.818064 5.539046 5.952738 6.136322 5.728108 25 C 6.054311 6.589527 6.809323 7.017331 6.771117 26 C 7.169476 7.705145 8.034769 8.338923 8.098544 27 C 8.358100 8.782003 8.976345 9.282942 9.144508 28 C 8.590096 8.895935 8.862582 9.090479 9.059075 29 C 7.693888 7.959045 7.776864 7.902390 7.901668 30 C 6.385693 6.755775 6.674122 6.776237 6.670639 31 C 9.946688 10.176249 10.057327 10.289217 10.331924 32 H 5.571623 6.224299 6.926041 6.563641 5.725622 33 H 5.521538 6.133448 6.029379 4.941086 3.929280 34 H 1.082038 2.111833 3.397737 3.856984 3.429582 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478727 4.387721 4.375363 3.699582 2.711152 37 H 5.577787 6.368265 7.177170 7.587431 7.136478 38 H 7.268706 7.894808 8.405365 8.762453 8.441849 39 H 9.242527 9.676379 9.941882 10.298933 10.152379 40 H 8.154053 8.316094 7.947276 7.997457 8.091951 41 H 5.794729 6.125627 5.889358 5.866619 5.780922 42 H 4.305709 5.247929 5.271402 4.269424 2.964865 43 H 4.680007 5.878804 6.294715 5.551958 4.220382 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539836 1.475911 0.000000 26 C 6.093607 4.721436 3.029358 2.508522 1.400482 27 C 7.279004 5.973962 4.410655 3.779733 2.421918 28 C 7.450539 6.309413 5.210179 4.270647 2.794868 29 C 6.490756 5.521083 4.950600 3.765181 2.421881 30 C 5.131196 4.136217 3.768390 2.486044 1.399935 31 C 8.828704 7.727474 6.621498 5.706019 4.230254 32 H 6.302769 7.324383 9.050043 9.460065 10.887568 33 H 5.009476 6.461452 8.796811 8.608582 9.784759 34 H 2.960624 3.076410 4.312614 4.685130 6.013822 35 H 4.893739 5.287793 6.708869 6.258304 6.924054 36 H 1.085133 2.128777 4.479196 3.910621 4.947730 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288625 4.840912 2.738268 2.738072 2.162428 39 H 8.220252 6.865735 5.072242 4.653622 3.404636 40 H 6.951541 6.156804 5.889979 4.632703 3.404676 41 H 4.481570 3.742414 4.034328 2.678142 2.147181 42 H 2.758274 4.153797 6.487363 6.216872 7.367786 43 H 3.078046 4.113089 6.091160 6.147141 7.433749 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918116 13.235187 13.610275 12.727634 11.354133 33 H 11.055588 12.180016 12.174858 11.039751 9.791885 34 H 6.984669 8.246267 8.652072 7.900039 6.573178 35 H 8.102980 8.923440 8.717399 7.641475 6.671377 36 H 6.251244 7.320108 7.320560 6.249429 4.962124 37 H 2.923501 4.253715 5.283552 5.303805 4.304203 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407089 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145006 1.083332 42 H 8.610073 9.730551 9.775265 8.706433 7.439662 43 H 8.502335 9.727573 10.008333 9.124602 7.809152 31 32 33 34 35 31 C 0.000000 32 H 15.019091 0.000000 33 H 13.463565 4.165985 0.000000 34 H 10.040057 5.510438 6.080512 0.000000 35 H 9.822289 7.950799 7.025763 4.190723 0.000000 36 H 8.638313 6.873438 4.873703 3.970077 5.143688 37 H 6.623476 9.745318 9.774913 5.015291 7.510512 38 H 4.583317 11.782586 11.261555 6.924103 8.544084 39 H 2.675138 14.051048 13.152231 9.050268 9.876342 40 H 2.676101 13.192908 11.226378 8.483397 7.734893 41 H 4.596811 10.721479 8.920107 6.136624 5.917733 42 H 11.083044 5.194896 2.573191 4.782277 6.256890 43 H 11.371393 4.811154 3.529811 4.757744 7.318240 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589654 2.280482 0.000000 39 H 8.309986 4.707681 2.454499 0.000000 40 H 6.579946 6.321472 4.956013 4.302101 0.000000 41 H 4.182921 4.775444 4.295504 4.955130 2.476303 42 H 2.492787 7.493910 8.823848 10.686066 8.984395 43 H 3.219982 6.969501 8.507346 10.579504 9.580675 41 42 43 41 H 0.000000 42 H 6.645257 0.000000 43 H 7.209442 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251293 0.0642732 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1508577411 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1167319552 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000036 0.000030 -0.000019 Rot= 1.000000 -0.000001 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2431 2008. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1955 1832. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001712 -0.000000276 0.000000128 2 9 -0.000000187 -0.000002595 -0.000000191 3 9 -0.000001398 0.000001116 -0.000000113 4 8 0.000001614 0.000000605 0.000000143 5 1 0.000001745 0.000000592 0.000000195 6 7 0.000000442 0.000001813 0.000000219 7 7 0.000001232 0.000001398 0.000000237 8 7 0.000000473 0.000001812 0.000000114 9 7 -0.000000020 0.000000009 -0.000000065 10 7 -0.000001770 -0.000001430 -0.000000297 11 6 0.000001319 0.000001348 0.000000136 12 6 0.000000108 0.000002135 0.000000200 13 6 0.000000467 0.000001938 0.000000309 14 6 0.000000326 0.000000785 0.000000100 15 6 -0.000000001 0.000000056 0.000000279 16 6 0.000000084 -0.000000971 -0.000000137 17 6 -0.000000359 -0.000001742 -0.000000224 18 6 -0.000001455 -0.000001249 -0.000000307 19 6 -0.000002103 -0.000000790 -0.000000171 20 6 -0.000001121 0.000000403 -0.000000092 21 6 0.000000095 0.000000735 -0.000000063 22 6 0.000000453 0.000000189 0.000000075 23 6 0.000001484 -0.000000706 0.000000158 24 6 0.000000438 -0.000000488 0.000000001 25 6 0.000000056 -0.000000666 -0.000000038 26 6 0.000000545 -0.000000959 -0.000000003 27 6 0.000000134 -0.000001198 -0.000000126 28 6 -0.000000915 -0.000001027 -0.000000155 29 6 -0.000001450 -0.000000744 -0.000000171 30 6 -0.000000967 -0.000000507 -0.000000115 31 6 -0.000001382 -0.000001206 -0.000000168 32 1 0.000001732 0.000001058 0.000000222 33 1 -0.000000677 0.000002479 0.000000087 34 1 0.000000908 -0.000001092 -0.000000002 35 1 -0.000001978 -0.000002102 -0.000000265 36 1 -0.000000493 0.000001120 0.000000074 37 1 0.000001994 -0.000001077 0.000000101 38 1 0.000001324 -0.000001075 0.000000031 39 1 0.000000508 -0.000001431 -0.000000054 40 1 -0.000002230 -0.000000601 -0.000000237 41 1 -0.000001404 -0.000000260 -0.000000143 42 1 -0.000000279 0.000002190 0.000000108 43 1 0.000000994 0.000002413 0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002595 RMS 0.000001009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000051 Search for a local minimum. Step number 61 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 61 DE= 1.64D-11 DEPred=-4.10D-11 R=-3.99D-01 Trust test=-3.99D-01 RLast= 1.84D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00179 0.00207 0.00306 0.00961 0.01114 Eigenvalues --- 0.01233 0.01540 0.01561 0.01587 0.01809 Eigenvalues --- 0.01875 0.01956 0.01977 0.02055 0.02099 Eigenvalues --- 0.02109 0.02144 0.02156 0.02163 0.02196 Eigenvalues --- 0.02213 0.02221 0.02230 0.02252 0.02377 Eigenvalues --- 0.02457 0.02520 0.02547 0.02601 0.02746 Eigenvalues --- 0.02866 0.03380 0.04997 0.05226 0.05413 Eigenvalues --- 0.05634 0.05974 0.06548 0.06824 0.07120 Eigenvalues --- 0.07698 0.08262 0.09169 0.10019 0.12129 Eigenvalues --- 0.13014 0.15113 0.15837 0.15887 0.15961 Eigenvalues --- 0.15994 0.16001 0.16008 0.16020 0.16115 Eigenvalues --- 0.16748 0.17752 0.19327 0.20440 0.20779 Eigenvalues --- 0.22017 0.22503 0.22844 0.22938 0.23810 Eigenvalues --- 0.23987 0.24386 0.24557 0.24676 0.24966 Eigenvalues --- 0.25014 0.25271 0.25526 0.26000 0.27855 Eigenvalues --- 0.29121 0.30100 0.30522 0.30914 0.32352 Eigenvalues --- 0.33215 0.33725 0.34401 0.34762 0.34984 Eigenvalues --- 0.35083 0.35160 0.35252 0.35350 0.35414 Eigenvalues --- 0.35431 0.35446 0.35630 0.35655 0.35769 Eigenvalues --- 0.35987 0.36095 0.36685 0.40462 0.41064 Eigenvalues --- 0.42168 0.42545 0.44241 0.45822 0.46589 Eigenvalues --- 0.46705 0.47941 0.48522 0.49034 0.50401 Eigenvalues --- 0.50725 0.51312 0.51887 0.52564 0.53316 Eigenvalues --- 0.55060 0.56519 0.56781 0.58238 0.60831 Eigenvalues --- 0.64458 0.68442 1.28396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-4.56672177D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.59016 0.40984 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 -0.00000 0.00000 -0.00000 2.55210 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 0.00000 2.60039 R7 2.56015 -0.00000 -0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 0.00000 2.49946 R9 2.55993 0.00000 -0.00000 0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 -0.00000 0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 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0.00000 -0.00000 0.00000 0.00000 1.79405 A4 1.79344 0.00000 0.00000 -0.00000 0.00000 1.79344 A5 1.90991 -0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 0.00000 0.00000 -0.00000 0.00000 2.09551 A7 2.27751 -0.00000 -0.00000 0.00000 -0.00000 2.27751 A8 1.94977 0.00000 0.00000 0.00000 0.00000 1.94977 A9 2.00075 -0.00000 -0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 0.00000 0.00000 -0.00000 0.00000 2.12384 A12 1.92659 -0.00000 -0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 -0.00000 -0.00000 0.00000 -0.00000 2.21247 A14 2.14412 0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 -0.00000 -0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 -0.00000 0.00000 -0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 -0.00000 0.00000 1.96091 A19 1.87636 -0.00000 -0.00000 0.00000 0.00000 1.87636 A20 1.90636 0.00000 -0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 -0.00000 0.00000 -0.00000 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A59 2.08773 -0.00000 0.00000 -0.00000 0.00000 2.08773 A60 2.07686 -0.00000 -0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A62 2.10217 0.00000 0.00000 0.00000 0.00000 2.10217 A63 2.07330 -0.00000 -0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 -0.00000 -0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 -0.00000 -0.00000 -0.00000 -0.00000 2.09491 A67 2.09649 -0.00000 -0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A71 2.09471 -0.00000 -0.00000 -0.00000 -0.00000 2.09471 A72 2.09956 -0.00000 -0.00000 -0.00000 -0.00000 2.09956 A73 2.10759 -0.00000 -0.00000 0.00000 0.00000 2.10759 A74 2.07937 0.00000 0.00000 -0.00000 0.00000 2.07937 A75 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A77 3.14159 -0.00000 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D55 -2.52206 0.00000 0.00001 0.00000 0.00001 -2.52204 D56 0.51053 0.00000 0.00001 0.00000 0.00001 0.51054 D57 1.21007 0.00000 0.00002 -0.00000 0.00002 1.21009 D58 -2.04052 0.00000 0.00001 -0.00000 0.00001 -2.04052 D59 -0.22674 -0.00000 0.00000 -0.00000 0.00000 -0.22674 D60 -2.56738 -0.00000 0.00000 -0.00000 0.00000 -2.56738 D61 2.28238 -0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 -0.00000 -0.00000 -0.00000 -0.00000 -0.05827 D63 3.13134 0.00000 0.00000 -0.00000 0.00000 3.13135 D64 -0.20466 -0.00000 0.00000 -0.00000 0.00000 -0.20466 D65 -0.02725 0.00000 -0.00000 0.00000 0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 0.00000 0.00000 2.91993 D67 -2.84013 -0.00000 0.00000 0.00000 0.00000 -2.84012 D68 0.47926 0.00000 0.00000 0.00000 0.00001 0.47926 D69 0.49219 0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47162 0.00000 0.00000 0.00000 0.00001 -2.47161 D71 -0.25770 -0.00000 -0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 -0.00000 -0.00000 -0.00001 2.69418 D73 2.77577 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0.00882 0.00000 0.00000 -0.00000 -0.00000 0.00882 D92 -3.12035 -0.00000 -0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 -0.00000 0.00000 0.00000 3.13435 D94 -0.00620 -0.00000 -0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 -0.00000 0.00000 0.00000 -0.00685 D96 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 0.00000 0.00000 0.00000 0.00000 3.12459 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 -0.00000 0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 -0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 -0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.601166D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702856 5.253436 7.299979 2 9 0 -1.095076 8.018749 3.886614 3 9 0 3.921141 9.708284 4.018121 4 8 0 3.114596 5.637901 4.848983 5 1 0 3.291238 5.419321 3.912294 6 7 0 5.239022 7.464274 0.932081 7 7 0 4.373474 6.037482 2.444574 8 7 0 4.968088 7.082791 3.068157 9 7 0 2.058786 7.509278 8.470583 10 7 0 -0.511681 9.399492 15.388705 11 6 0 4.559888 6.315737 1.166697 12 6 0 5.473115 7.920339 2.151352 13 6 0 4.956313 7.167513 4.518566 14 6 0 3.554942 6.926151 5.049153 15 6 0 2.442629 8.032169 4.944377 16 6 0 1.083252 7.559951 4.602623 17 6 0 0.139088 8.436367 4.210728 18 6 0 0.379433 9.855970 4.369427 19 6 0 1.668191 10.259564 4.336087 20 6 0 2.682292 9.397532 4.456954 21 6 0 3.103864 7.548842 6.300878 22 6 0 2.323004 6.880691 7.361965 23 6 0 1.047558 5.474345 8.868859 24 6 0 1.335549 6.724879 9.341059 25 6 0 0.939869 7.282837 10.648894 26 6 0 0.403871 6.470879 11.656257 27 6 0 0.026678 7.010265 12.875432 28 6 0 0.187893 8.381321 13.106362 29 6 0 0.728884 9.202108 12.110876 30 6 0 1.100501 8.651704 10.894285 31 6 0 -0.198990 8.944585 14.368658 32 1 0 4.193075 5.666430 0.385218 33 1 0 5.989625 8.831720 2.412229 34 1 0 0.852066 6.506198 4.686068 35 1 0 -0.453341 10.488391 4.671795 36 1 0 3.744858 8.323859 6.708295 37 1 0 0.485840 4.683663 9.344118 38 1 0 0.287486 5.404406 11.498593 39 1 0 -0.386101 6.374511 13.650277 40 1 0 0.854343 10.263540 12.292035 41 1 0 1.519948 9.281014 10.118630 42 1 0 5.344807 8.140575 4.805519 43 1 0 5.602125 6.386934 4.928643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208304 0.000000 3 F 5.961297 5.294738 0.000000 4 O 2.854507 4.931118 4.231886 0.000000 5 H 3.745249 5.098768 4.336263 0.977940 0.000000 6 N 7.611991 7.011241 4.036835 4.815697 4.105771 7 N 5.596596 5.992490 4.019383 2.743286 1.925502 8 N 5.649478 6.189333 2.981903 2.948640 2.508291 9 N 2.566286 5.587412 5.303623 4.211031 5.163803 10 N 9.355290 11.599349 12.208008 11.763724 12.728393 11 C 6.848961 6.502062 4.477498 4.013422 3.154574 12 C 6.916328 6.794259 3.014996 4.248452 3.757206 13 C 4.688810 6.143555 2.788825 2.416777 2.489220 14 C 3.360717 4.916089 2.989548 1.376067 1.905918 15 C 3.717188 3.692479 2.419361 2.488606 2.934674 16 C 3.602728 2.338434 3.607019 2.807370 3.151834 17 C 4.703179 1.342615 3.994846 4.134299 4.373520 18 C 5.614526 2.404717 3.562151 5.050069 5.326484 19 C 5.817833 3.585934 2.341109 4.869796 5.122678 20 C 5.120119 4.061383 1.350514 3.804655 4.061235 21 C 2.868783 4.866269 3.246862 2.399960 3.205511 22 C 1.742523 5.005647 4.661611 2.913113 3.869536 23 C 1.714526 5.990628 7.050772 4.523141 5.441017 24 C 2.542846 6.110074 6.627191 4.952300 5.916139 25 C 3.989467 7.100070 7.664068 6.408918 7.374511 26 C 4.706027 8.062884 9.010722 7.374339 8.331365 27 C 6.081258 9.114506 10.044805 8.708761 9.670900 28 C 6.767042 9.315644 9.914338 9.180210 10.145693 29 C 6.299632 8.506800 8.714322 8.433877 9.385728 30 C 4.982981 7.370796 7.506930 7.048778 7.999740 31 C 8.198037 10.560936 11.166572 10.608403 11.573449 32 H 7.361092 6.764445 5.441370 4.592290 3.648922 33 H 7.420958 7.282014 2.761500 4.940045 4.601734 34 H 3.020892 2.591968 4.485391 2.428893 2.780214 35 H 6.241898 2.669732 4.491319 6.024021 6.347770 36 H 3.734617 5.610697 3.030634 3.326957 4.057060 37 H 2.446277 6.588356 8.087914 5.294069 6.157610 38 H 4.433331 8.166302 9.363989 7.229412 8.159332 39 H 6.778409 9.926493 11.065478 9.500539 10.452919 40 H 7.123324 8.915740 8.841448 9.050100 9.981232 41 H 4.919313 6.875295 6.569969 6.601845 7.521220 42 H 5.274630 6.506252 2.259321 3.352478 3.524233 43 H 4.702378 6.971452 3.832248 2.599076 2.703597 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181989 6.620933 6.150784 0.000000 10 N 15.678317 14.237921 13.681772 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410901 12 C 1.322655 2.200078 1.340549 7.194394 14.602507 13 C 3.609829 2.432717 1.452929 4.912323 12.370959 14 C 4.480623 2.871160 2.438414 3.779512 11.382495 15 C 4.923498 3.735767 3.286254 3.585370 10.939904 16 C 5.545490 4.219082 4.204071 3.989404 11.057454 17 C 6.140343 5.177255 5.143624 4.763518 11.238251 18 C 6.414917 5.851348 5.517208 5.014646 11.064671 19 C 5.670250 5.359324 4.752773 4.981034 11.298316 20 C 4.764356 4.266112 3.537181 4.479228 11.388795 21 C 5.778411 4.332112 3.760721 2.408604 9.954179 22 C 7.084288 5.394086 5.047188 1.301525 8.877407 23 C 9.193510 7.256051 7.183718 2.306981 7.768295 24 C 9.300253 7.567233 7.257599 1.376982 6.865846 25 C 10.626951 8.980614 8.586859 2.459327 5.390087 26 C 11.805654 10.039955 9.744844 3.737049 4.831788 27 C 13.039106 11.342123 10.982051 4.876594 3.509242 28 C 13.212418 11.691296 11.193838 5.074559 2.595220 29 C 12.178952 10.804411 10.209462 4.229189 3.510289 30 C 10.852781 9.431019 8.869498 2.845659 4.833025 31 C 14.570686 13.097421 12.564485 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562967 16.160913 33 H 2.150385 3.228120 2.128975 7.341935 14.525091 34 H 5.852838 4.200513 4.460015 4.096938 11.170381 35 H 7.452097 6.933199 6.600126 5.442121 10.772245 36 H 6.027940 4.878729 4.035734 2.571389 9.727519 37 H 10.054198 8.034316 8.076759 3.349824 7.731179 38 H 11.849554 9.953459 9.787608 4.091068 5.633148 39 H 13.949268 12.179282 11.880667 5.839040 3.491191 40 H 12.494393 11.279022 10.588673 4.862112 3.493132 41 H 10.075948 8.806489 8.150523 2.479003 5.649358 42 H 3.933458 3.307650 2.068635 4.962779 12.160886 43 H 4.155119 2.793259 2.085097 5.134224 12.484672 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056598 3.614561 1.517768 0.000000 15 C 4.658304 4.122783 2.692128 1.572099 0.000000 16 C 5.043873 5.040785 3.893800 2.590433 1.479085 17 C 5.771193 5.741007 4.991033 3.827763 2.451106 18 C 6.345623 5.883207 5.310167 4.373755 2.813112 19 C 5.827582 4.972171 4.517280 3.896144 2.435376 20 C 4.883505 3.909808 3.185585 2.686995 1.469433 21 C 5.477259 4.792695 2.598772 1.469024 1.584592 22 C 6.610913 6.176938 3.886066 2.620847 2.680475 23 C 8.506921 8.407934 6.088534 4.794254 4.887765 24 C 8.796815 8.380959 6.046677 4.835977 4.718627 25 C 10.195680 9.652200 7.329806 6.190552 5.946537 26 C 11.283945 10.869287 8.494508 7.334191 7.186341 27 C 12.574850 12.062248 9.703775 8.585242 8.353607 28 C 12.881638 12.172031 9.897546 8.852862 8.474889 29 C 11.949175 11.105980 8.924904 7.939428 7.460857 30 C 10.585371 9.802731 7.597362 6.570189 6.130786 31 C 14.277588 13.508679 11.258750 10.247890 9.829940 32 H 1.080214 3.136533 4.463221 4.873027 5.426483 33 H 3.150503 1.079563 2.876451 4.063526 4.430828 34 H 5.115681 5.456984 4.160558 2.759299 2.219280 35 H 7.404676 6.933283 6.349494 5.375713 3.807095 36 H 5.950305 4.890341 2.756751 2.177707 2.211851 37 H 9.280719 9.331927 7.031401 5.735404 5.865086 38 H 11.217488 10.981420 8.580634 7.388319 7.382922 39 H 13.427808 12.997895 10.609354 9.477102 9.302808 40 H 12.372928 11.386707 9.318711 8.419664 7.841540 41 H 9.908139 8.997582 6.901899 5.948629 5.402207 42 H 4.145739 2.666378 1.086333 2.176649 2.907519 43 H 3.904300 3.175109 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639520 3.734478 4.059048 3.642743 2.644888 22 C 3.100378 4.137622 4.645970 4.582740 3.860397 23 C 4.748873 5.594379 6.315847 6.620387 6.126064 24 C 4.818067 5.539044 5.952731 6.136317 5.728112 25 C 6.054316 6.589528 6.809318 7.017328 6.771122 26 C 7.169476 7.705139 8.034758 8.338917 8.098547 27 C 8.358102 8.781999 8.976336 9.282937 9.144512 28 C 8.590104 8.895939 8.862579 9.090479 9.059082 29 C 7.693901 7.959055 7.776869 7.902395 7.901678 30 C 6.385705 6.755785 6.674127 6.776241 6.670648 31 C 9.946697 10.176253 10.057326 10.289218 10.331932 32 H 5.571618 6.224297 6.926040 6.563633 5.725611 33 H 5.521569 6.133489 6.029425 4.941129 3.929313 34 H 1.082038 2.111833 3.397737 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478728 4.387718 4.375357 3.699576 2.711154 37 H 5.577787 6.368259 7.177161 7.587424 7.136479 38 H 7.268701 7.894796 8.405349 8.762443 8.441850 39 H 9.242526 9.676371 9.941870 10.298926 10.152382 40 H 8.154069 8.316110 7.947287 7.997467 8.091963 41 H 5.794747 6.125644 5.889370 5.866629 5.780933 42 H 4.305710 5.247931 5.271404 4.269424 2.964865 43 H 4.680008 5.878805 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539836 1.475911 0.000000 26 C 6.093608 4.721437 3.029357 2.508522 1.400482 27 C 7.279004 5.973962 4.410655 3.779733 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490755 5.521082 4.950601 3.765181 2.421881 30 C 5.131195 4.136217 3.768391 2.486044 1.399935 31 C 8.828704 7.727474 6.621498 5.706019 4.230254 32 H 6.302768 7.324383 9.050046 9.460066 10.887569 33 H 5.009490 6.461464 8.796822 8.608594 9.784770 34 H 2.960627 3.076415 4.312618 4.685138 6.013832 35 H 4.893728 5.287779 6.708852 6.258288 6.924040 36 H 1.085133 2.128776 4.479196 3.910620 4.947728 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288627 4.840913 2.738267 2.738072 2.162428 39 H 8.220254 6.865736 5.072241 4.653622 3.404636 40 H 6.951539 6.156803 5.889980 4.632703 3.404676 41 H 4.481567 3.742413 4.034330 2.678142 2.147181 42 H 2.758274 4.153796 6.487362 6.216870 7.367783 43 H 3.078046 4.113088 6.091158 6.147137 7.433744 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918118 13.235188 13.610276 12.727635 11.354134 33 H 11.055600 12.180027 12.174869 11.039762 9.791895 34 H 6.984674 8.246274 8.652085 7.900056 6.573194 35 H 8.102958 8.923421 8.717387 7.641472 6.671373 36 H 6.251245 7.320108 7.320558 6.249424 4.962118 37 H 2.923500 4.253715 5.283553 5.303807 4.304205 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610073 9.730550 9.775261 8.706425 7.439655 43 H 8.502334 9.727570 10.008326 9.124591 7.809142 31 32 33 34 35 31 C 0.000000 32 H 15.019092 0.000000 33 H 13.463576 4.165985 0.000000 34 H 10.040069 5.510432 6.080536 0.000000 35 H 9.822279 7.950801 7.025811 4.190722 0.000000 36 H 8.638310 6.873436 4.873714 3.970080 5.143676 37 H 6.623477 9.745322 9.774923 5.015295 7.510495 38 H 4.583317 11.782588 11.261567 6.924103 8.544057 39 H 2.675138 14.051050 13.152242 9.050273 9.876318 40 H 2.676101 13.192909 11.226388 8.483417 7.734898 41 H 4.596811 10.721480 8.920118 6.136644 5.917739 42 H 11.083039 5.194895 2.573190 4.782278 6.256888 43 H 11.371385 4.811160 3.529798 4.757744 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589658 2.280478 0.000000 39 H 8.309988 4.707680 2.454499 0.000000 40 H 6.579939 6.321475 4.956013 4.302101 0.000000 41 H 4.182913 4.775447 4.295504 4.955130 2.476303 42 H 2.492787 7.493910 8.823852 10.686067 8.984385 43 H 3.219982 6.969500 8.507350 10.579504 9.580660 41 42 43 41 H 0.000000 42 H 6.645246 0.000000 43 H 7.209427 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251291 0.0642731 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1506349009 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1165091196 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000010 -0.000012 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2635 647. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1955 1832. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001681 -0.000000340 0.000000131 2 9 -0.000000138 -0.000002589 -0.000000204 3 9 -0.000001410 0.000001132 0.000000021 4 8 0.000001591 0.000000640 0.000000098 5 1 0.000001779 0.000000590 0.000000253 6 7 0.000000283 0.000001963 0.000000087 7 7 0.000001577 0.000001226 0.000000229 8 7 0.000000492 0.000001798 0.000000227 9 7 -0.000000059 0.000000057 -0.000000038 10 7 -0.000001810 -0.000001364 -0.000000156 11 6 0.000001250 0.000001378 0.000000272 12 6 -0.000000028 0.000002108 0.000000155 13 6 0.000000547 0.000001967 0.000000139 14 6 0.000000371 0.000000513 0.000000131 15 6 -0.000000129 0.000000457 -0.000000084 16 6 0.000000174 -0.000000984 0.000000020 17 6 -0.000000559 -0.000001647 -0.000000145 18 6 -0.000001572 -0.000001604 -0.000000226 19 6 -0.000001636 -0.000000397 -0.000000204 20 6 -0.000001338 0.000000067 -0.000000153 21 6 0.000000216 0.000000644 0.000000032 22 6 0.000000433 0.000000151 0.000000098 23 6 0.000001507 -0.000000698 0.000000064 24 6 0.000000482 -0.000000478 0.000000014 25 6 0.000000051 -0.000000642 -0.000000047 26 6 0.000000574 -0.000001000 0.000000000 27 6 0.000000150 -0.000001018 -0.000000001 28 6 -0.000000952 -0.000001001 -0.000000049 29 6 -0.000001549 -0.000000766 -0.000000066 30 6 -0.000000998 -0.000000501 -0.000000105 31 6 -0.000001276 -0.000001393 -0.000000559 32 1 0.000001772 0.000001056 0.000000239 33 1 -0.000000732 0.000002572 0.000000129 34 1 0.000000907 -0.000001106 0.000000029 35 1 -0.000002045 -0.000002046 -0.000000393 36 1 -0.000000507 0.000001132 0.000000060 37 1 0.000001996 -0.000001066 0.000000093 38 1 0.000001372 -0.000001081 0.000000050 39 1 0.000000567 -0.000001434 -0.000000079 40 1 -0.000002265 -0.000000633 -0.000000278 41 1 -0.000001437 -0.000000253 -0.000000168 42 1 -0.000000307 0.000002193 0.000000124 43 1 0.000000976 0.000002398 0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002589 RMS 0.000001016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000072 Search for a local minimum. Step number 62 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 62 DE= -3.41D-11 DEPred=-1.60D-11 R= 2.13D+00 Trust test= 2.13D+00 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00177 0.00262 0.00387 0.00945 0.01113 Eigenvalues --- 0.01243 0.01528 0.01546 0.01586 0.01809 Eigenvalues --- 0.01875 0.01939 0.01965 0.02048 0.02099 Eigenvalues --- 0.02108 0.02144 0.02156 0.02163 0.02197 Eigenvalues --- 0.02212 0.02221 0.02232 0.02249 0.02378 Eigenvalues --- 0.02453 0.02516 0.02536 0.02598 0.02740 Eigenvalues --- 0.02866 0.03382 0.04984 0.05220 0.05451 Eigenvalues --- 0.05585 0.05943 0.06547 0.06821 0.07115 Eigenvalues --- 0.07702 0.08255 0.09158 0.10025 0.12195 Eigenvalues --- 0.12966 0.14929 0.15824 0.15878 0.15955 Eigenvalues --- 0.15995 0.16000 0.16008 0.16014 0.16113 Eigenvalues --- 0.16716 0.17706 0.19330 0.20461 0.20779 Eigenvalues --- 0.22019 0.22455 0.22841 0.22946 0.23818 Eigenvalues --- 0.23976 0.24380 0.24555 0.24625 0.24974 Eigenvalues --- 0.25012 0.25262 0.25373 0.26000 0.27818 Eigenvalues --- 0.29109 0.29853 0.30429 0.30816 0.32307 Eigenvalues --- 0.33197 0.33787 0.34349 0.34745 0.34976 Eigenvalues --- 0.35081 0.35157 0.35254 0.35353 0.35415 Eigenvalues --- 0.35432 0.35447 0.35628 0.35660 0.35769 Eigenvalues --- 0.35987 0.36097 0.36694 0.40509 0.40977 Eigenvalues --- 0.42190 0.42545 0.44156 0.45815 0.46520 Eigenvalues --- 0.46629 0.47863 0.48350 0.48989 0.50351 Eigenvalues --- 0.50556 0.51302 0.51871 0.52526 0.53307 Eigenvalues --- 0.55061 0.56499 0.56773 0.58225 0.60833 Eigenvalues --- 0.64455 0.68401 1.28377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-9.64412830D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76574996D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002531 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56015 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 0.00001 0.00001 2.97085 R22 2.77605 0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99445 R26 2.54456 0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 -0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 0.00000 0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 -0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 -0.00000 1.55394 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86584 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 -0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94977 -0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 -0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 -0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A16 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 0.00000 0.00000 -0.00000 -0.00000 1.90510 A18 1.96091 -0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 -0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00702 0.00000 0.00000 -0.00000 -0.00000 2.00702 A23 2.00702 0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 -0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 -0.00000 0.00000 0.00000 0.00000 2.11061 A26 2.02757 0.00000 0.00000 -0.00000 -0.00000 2.02757 A27 2.16568 -0.00000 0.00000 -0.00000 -0.00000 2.16568 A28 1.94970 0.00000 0.00000 0.00000 0.00000 1.94971 A29 2.07594 -0.00000 0.00000 0.00000 0.00000 2.07594 A30 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A31 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A32 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A33 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A34 2.10872 0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07580 A36 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A37 2.03575 0.00000 0.00000 0.00001 0.00001 2.03576 A38 2.06335 -0.00000 0.00000 -0.00000 -0.00000 2.06335 A39 2.16898 -0.00000 0.00000 -0.00000 -0.00000 2.16897 A40 2.12818 -0.00000 0.00000 -0.00001 -0.00001 2.12817 A41 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06144 A42 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A43 2.10084 0.00000 0.00000 0.00001 0.00001 2.10085 A44 2.19278 0.00000 0.00000 0.00000 0.00000 2.19279 A45 2.02782 -0.00000 0.00000 -0.00000 -0.00000 2.02782 A46 2.13211 0.00000 0.00000 -0.00000 -0.00000 2.13211 A47 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A48 1.94508 0.00000 0.00000 0.00000 0.00000 1.94508 A49 1.99223 0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19564 -0.00000 0.00000 -0.00000 -0.00000 2.19564 A51 2.09522 0.00000 0.00000 -0.00000 -0.00000 2.09522 A52 1.93193 0.00000 0.00000 0.00000 0.00000 1.93193 A53 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99686 -0.00000 0.00000 -0.00000 -0.00000 1.99686 A56 2.07788 -0.00000 0.00000 0.00000 0.00000 2.07788 A57 2.20841 0.00000 0.00000 0.00000 0.00000 2.20841 A58 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A59 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 -0.00000 0.00000 0.00000 0.00000 2.07686 A61 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A62 2.10217 0.00000 0.00000 -0.00000 -0.00000 2.10217 A63 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A64 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A67 2.09649 0.00000 0.00000 0.00000 0.00000 2.09649 A68 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A69 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A71 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A72 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09956 A73 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A74 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A75 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A76 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D2 3.13355 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D3 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00838 D4 3.12251 0.00000 0.00000 -0.00000 -0.00000 3.12251 D5 -0.85006 0.00000 0.00000 0.00003 0.00003 -0.85004 D6 1.68445 -0.00000 0.00000 0.00002 0.00002 1.68447 D7 2.90723 0.00000 0.00000 0.00002 0.00002 2.90725 D8 -0.00806 0.00000 0.00000 -0.00000 -0.00000 -0.00806 D9 3.13424 0.00000 0.00000 0.00000 0.00000 3.13425 D10 0.00716 -0.00000 0.00000 0.00000 0.00000 0.00716 D11 -3.13135 0.00000 0.00000 0.00000 0.00000 -3.13134 D12 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D13 3.11911 -0.00000 0.00000 -0.00001 -0.00001 3.11910 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13676 0.00000 0.00000 -0.00000 -0.00000 -3.13676 D16 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D17 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D18 -3.12111 0.00000 0.00000 0.00001 0.00001 -3.12110 D19 0.01754 -0.00000 0.00000 0.00001 0.00001 0.01755 D20 -0.84122 -0.00000 0.00000 -0.00004 -0.00004 -0.84126 D21 -2.99318 -0.00000 0.00000 -0.00004 -0.00004 -2.99322 D22 1.21681 -0.00000 0.00000 -0.00004 -0.00004 1.21677 D23 2.27334 -0.00000 0.00000 -0.00005 -0.00005 2.27328 D24 0.12138 -0.00000 0.00000 -0.00005 -0.00005 0.12132 D25 -1.95182 -0.00000 0.00000 -0.00005 -0.00005 -1.95187 D26 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00409 D27 -3.13128 0.00000 0.00000 0.00000 0.00000 -3.13128 D28 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D29 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D30 1.17320 0.00000 0.00000 -0.00000 -0.00000 1.17320 D31 -1.31925 -0.00000 0.00000 -0.00000 -0.00000 -1.31925 D32 -2.62472 0.00000 0.00000 0.00000 0.00000 -2.62472 D33 -3.00036 -0.00000 0.00000 -0.00000 -0.00000 -3.00036 D34 0.79038 -0.00000 0.00000 0.00000 0.00000 0.79038 D35 -0.51510 0.00000 0.00000 0.00000 0.00000 -0.51510 D36 -0.90243 -0.00000 0.00000 -0.00000 -0.00000 -0.90243 D37 2.88831 -0.00000 0.00000 0.00000 0.00000 2.88831 D38 1.58283 0.00000 0.00000 0.00000 0.00000 1.58284 D39 -0.03396 -0.00000 0.00000 -0.00000 -0.00000 -0.03396 D40 -2.58420 -0.00000 0.00000 -0.00000 -0.00000 -2.58420 D41 2.44758 -0.00000 0.00000 -0.00001 -0.00001 2.44757 D42 -0.10266 -0.00000 0.00000 -0.00001 -0.00001 -0.10266 D43 0.07934 -0.00000 0.00000 0.00000 0.00000 0.07934 D44 2.67346 -0.00000 0.00000 0.00000 0.00000 2.67346 D45 -2.39485 -0.00000 0.00000 -0.00000 -0.00000 -2.39485 D46 0.19927 -0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89189 0.00000 0.00000 0.00002 0.00002 -2.89187 D48 0.26651 0.00000 0.00000 0.00002 0.00002 0.26653 D49 -0.27040 0.00000 0.00000 0.00002 0.00002 -0.27038 D50 2.88801 0.00000 0.00000 0.00001 0.00001 2.88802 D51 2.28729 0.00000 0.00000 0.00003 0.00003 2.28732 D52 -0.83749 0.00000 0.00000 0.00002 0.00002 -0.83747 D53 0.05086 -0.00000 0.00000 -0.00004 -0.00004 0.05082 D54 3.08344 0.00000 0.00000 -0.00002 -0.00002 3.08342 D55 -2.52204 -0.00000 0.00000 -0.00003 -0.00003 -2.52207 D56 0.51054 -0.00000 0.00000 -0.00002 -0.00002 0.51052 D57 1.21009 -0.00000 0.00000 -0.00004 -0.00004 1.21005 D58 -2.04052 -0.00000 0.00000 -0.00003 -0.00003 -2.04054 D59 -0.22674 0.00000 0.00000 -0.00001 -0.00001 -0.22675 D60 -2.56738 0.00000 0.00000 -0.00001 -0.00001 -2.56739 D61 2.28238 0.00000 0.00000 -0.00000 -0.00000 2.28238 D62 -0.05827 0.00000 0.00000 0.00000 0.00000 -0.05826 D63 3.13135 -0.00000 0.00000 -0.00000 -0.00000 3.13134 D64 -0.20466 0.00000 0.00000 -0.00001 -0.00001 -0.20466 D65 -0.02725 -0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 0.00000 0.00000 -0.00001 -0.00001 -2.84013 D68 0.47926 -0.00000 0.00000 -0.00001 -0.00001 0.47925 D69 0.49219 -0.00000 0.00000 -0.00001 -0.00001 0.49218 D70 -2.47161 -0.00000 0.00000 -0.00001 -0.00001 -2.47162 D71 -0.25770 0.00000 0.00000 0.00000 0.00000 -0.25770 D72 2.69418 0.00000 0.00000 0.00001 0.00001 2.69419 D73 2.77576 0.00000 0.00000 0.00002 0.00002 2.77578 D74 -0.25339 0.00000 0.00000 0.00001 0.00001 -0.25339 D75 -0.06648 0.00000 0.00000 0.00001 0.00001 -0.06647 D76 3.05892 0.00000 0.00000 0.00001 0.00001 3.05892 D77 1.26684 0.00000 0.00000 0.00001 0.00001 1.26685 D78 -1.89096 0.00000 0.00000 0.00001 0.00001 -1.89094 D79 -2.68233 0.00000 0.00000 0.00001 0.00001 -2.68232 D80 0.44306 0.00000 0.00000 0.00001 0.00001 0.44307 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D83 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12163 D84 0.00998 0.00000 0.00000 0.00000 0.00000 0.00999 D85 -2.95342 0.00000 0.00000 0.00002 0.00002 -2.95340 D86 0.18858 0.00000 0.00000 0.00002 0.00002 0.18859 D87 0.19857 0.00000 0.00000 0.00002 0.00002 0.19859 D88 -2.94262 0.00000 0.00000 0.00002 0.00002 -2.94260 D89 -3.13238 -0.00000 0.00000 -0.00000 -0.00000 -3.13238 D90 0.02164 0.00000 0.00000 0.00000 0.00000 0.02164 D91 0.00882 -0.00000 0.00000 -0.00000 -0.00000 0.00882 D92 -3.12035 0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12459 0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.044363D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702861 5.253430 7.299983 2 9 0 -1.095055 8.018766 3.886593 3 9 0 3.921174 9.708294 4.018183 4 8 0 3.114592 5.637901 4.848980 5 1 0 3.291247 5.419315 3.912295 6 7 0 5.238961 7.464287 0.932076 7 7 0 4.373497 6.037454 2.444578 8 7 0 4.968080 7.082784 3.068155 9 7 0 2.058790 7.509273 8.470587 10 7 0 -0.511691 9.399493 15.388701 11 6 0 4.559877 6.315722 1.166699 12 6 0 5.473058 7.920356 2.151344 13 6 0 4.956317 7.167503 4.518563 14 6 0 3.554947 6.926145 5.049157 15 6 0 2.442638 8.032176 4.944389 16 6 0 1.083263 7.559964 4.602630 17 6 0 0.139108 8.436381 4.210716 18 6 0 0.379457 9.855983 4.369405 19 6 0 1.668218 10.259578 4.336085 20 6 0 2.682310 9.397539 4.456975 21 6 0 3.103875 7.548833 6.300885 22 6 0 2.323012 6.880684 7.361970 23 6 0 1.047560 5.474340 8.868861 24 6 0 1.335551 6.724875 9.341061 25 6 0 0.939868 7.282834 10.648895 26 6 0 0.403886 6.470874 11.656264 27 6 0 0.026690 7.010261 12.875438 28 6 0 0.187886 8.381320 13.106360 29 6 0 0.728861 9.202109 12.110867 30 6 0 1.100481 8.651705 10.894278 31 6 0 -0.198999 8.944585 14.368654 32 1 0 4.193076 5.666404 0.385224 33 1 0 5.989535 8.831758 2.412216 34 1 0 0.852069 6.506213 4.686082 35 1 0 -0.453321 10.488411 4.671748 36 1 0 3.744874 8.323846 6.708302 37 1 0 0.485840 4.683660 9.344119 38 1 0 0.287516 5.404398 11.498607 39 1 0 -0.386077 6.374505 13.650288 40 1 0 0.854306 10.263545 12.292020 41 1 0 1.519916 9.281017 10.118617 42 1 0 5.344817 8.140561 4.805518 43 1 0 5.602128 6.386918 4.928633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208325 0.000000 3 F 5.961286 5.294749 0.000000 4 O 2.854508 4.931108 4.231890 0.000000 5 H 3.745252 5.098769 4.336284 0.977940 0.000000 6 N 7.611973 7.011160 4.036854 4.815680 4.105753 7 N 5.596601 5.992500 4.019440 2.743289 1.925501 8 N 5.649475 6.189306 2.981924 2.948635 2.508281 9 N 2.566286 5.587425 5.303590 4.211031 5.163806 10 N 9.355290 11.599362 12.207962 11.763724 12.728395 11 C 6.848954 6.502033 4.477549 4.013413 3.154563 12 C 6.916311 6.794180 3.014988 4.248436 3.757187 13 C 4.688811 6.143544 2.788820 2.416776 2.489213 14 C 3.360717 4.916085 2.989545 1.376066 1.905920 15 C 3.717193 3.692477 2.419359 2.488609 2.934688 16 C 3.602737 2.338434 3.607027 2.807367 3.151846 17 C 4.703199 1.342615 3.994854 4.134293 4.373525 18 C 5.614551 2.404716 3.562152 5.050066 5.326489 19 C 5.817853 3.585939 2.341109 4.869801 5.122692 20 C 5.120122 4.061383 1.350515 3.804656 4.061249 21 C 2.868783 4.866277 3.246840 2.399959 3.205513 22 C 1.742523 5.005662 4.661589 2.913113 3.869539 23 C 1.714526 5.990650 7.050751 4.523142 5.441020 24 C 2.542846 6.110091 6.627161 4.952301 5.916141 25 C 3.989467 7.100087 7.664032 6.408918 7.374514 26 C 4.706028 8.062914 9.010687 7.374340 8.331368 27 C 6.081259 9.114534 10.044767 8.708762 9.670903 28 C 6.767042 9.315658 9.914295 9.180211 10.145696 29 C 6.299631 8.506801 8.714277 8.433877 9.385730 30 C 4.982980 7.370796 7.506888 7.048778 7.999742 31 C 8.198037 10.560950 11.166527 10.608404 11.573452 32 H 7.361088 6.764430 5.441434 4.592283 3.648915 33 H 7.420935 7.281906 2.761443 4.940025 4.601713 34 H 3.020892 2.591966 4.485401 2.428891 2.780231 35 H 6.241936 2.669726 4.491318 6.024023 6.347778 36 H 3.734616 5.610707 3.030597 3.326956 4.057060 37 H 2.446277 6.588379 8.087896 5.294070 6.157613 38 H 4.433332 8.166344 9.363959 7.229412 8.159334 39 H 6.778410 9.926529 11.065441 9.500540 10.452922 40 H 7.123323 8.915730 8.841400 9.050100 9.981234 41 H 4.919312 6.875280 6.569924 6.601845 7.521223 42 H 5.274631 6.506243 2.259300 3.352477 3.524227 43 H 4.702380 6.971443 3.832239 2.599078 2.703585 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354656 0.000000 9 N 8.181972 6.620944 6.150783 0.000000 10 N 15.678299 14.237931 13.681773 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811963 15.410898 12 C 1.322655 2.200078 1.340549 7.194376 14.602489 13 C 3.609829 2.432715 1.452928 4.912327 12.370966 14 C 4.480609 2.871172 2.438412 3.779511 11.382494 15 C 4.923472 3.735798 3.286253 3.585364 10.939894 16 C 5.545444 4.219107 4.204061 3.989400 11.057444 17 C 6.140273 5.177272 5.143603 4.763530 11.238260 18 C 6.414844 5.851365 5.517187 5.014669 11.064692 19 C 5.670197 5.359353 4.752764 4.981048 11.298322 20 C 4.764330 4.266149 3.537182 4.479219 11.388779 21 C 5.778395 4.332125 3.760719 2.408604 9.954179 22 C 7.084271 5.394096 5.047186 1.301525 8.877407 23 C 9.193492 7.256057 7.183715 2.306980 7.768295 24 C 9.300235 7.567241 7.257598 1.376982 6.865846 25 C 10.626933 8.980623 8.586858 2.459327 5.390087 26 C 11.805636 10.039962 9.744842 3.737047 4.831788 27 C 13.039088 11.342131 10.982050 4.876593 3.509241 28 C 13.212400 11.691306 11.193839 5.074558 2.595220 29 C 12.178933 10.804423 10.209465 4.229190 3.510289 30 C 10.852762 9.431032 8.869500 2.845661 4.833025 31 C 14.570667 13.097432 12.564486 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562969 16.160914 33 H 2.150385 3.228121 2.128976 7.341906 14.525063 34 H 5.852802 4.200540 4.460009 4.096924 11.170361 35 H 7.452016 6.933216 6.600107 5.442164 10.772290 36 H 6.027929 4.878740 4.035733 2.571392 9.727522 37 H 10.054179 8.034320 8.076757 3.349824 7.731179 38 H 11.849537 9.953463 9.787603 4.091065 5.633148 39 H 13.949250 12.179289 11.880665 5.839039 3.491191 40 H 12.494374 11.279036 10.588677 4.862114 3.493132 41 H 10.075929 8.806504 8.150527 2.479005 5.649358 42 H 3.933460 3.307652 2.068636 4.962784 12.160895 43 H 4.155127 2.793240 2.085096 5.134234 12.484687 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481047 2.537230 0.000000 14 C 4.056597 3.614543 1.517768 0.000000 15 C 4.658310 4.122748 2.692131 1.572104 0.000000 16 C 5.043868 5.040733 3.893795 2.590432 1.479083 17 C 5.771172 5.740933 4.991025 3.827761 2.451104 18 C 6.345603 5.883130 5.310162 4.373757 2.813111 19 C 5.827581 4.972108 4.517281 3.896152 2.435382 20 C 4.883520 3.909767 3.185586 2.686998 1.469432 21 C 5.477259 4.792676 2.598773 1.469023 1.584593 22 C 6.610910 6.176920 3.886068 2.620847 2.680474 23 C 8.506914 8.407916 6.088536 4.794253 4.887765 24 C 8.796811 8.380941 6.046681 4.835977 4.718623 25 C 10.195676 9.652182 7.329811 6.190552 5.946530 26 C 11.283941 10.869269 8.494510 7.334189 7.186337 27 C 12.574846 12.062230 9.703778 8.585240 8.353601 28 C 12.881634 12.172013 9.897552 8.852861 8.474879 29 C 11.949173 11.105962 8.924914 7.939429 7.460843 30 C 10.585368 9.802713 7.597372 6.570190 6.130773 31 C 14.277585 13.508662 11.258756 10.247890 9.829929 32 H 1.080214 3.136533 4.463220 4.873031 5.426500 33 H 3.150503 1.079563 2.876454 4.063501 4.430769 34 H 5.115680 5.456944 4.160555 2.759297 2.219279 35 H 7.404651 6.933204 6.349495 5.375722 3.807100 36 H 5.950307 4.890326 2.756752 2.177706 2.211850 37 H 9.280711 9.331911 7.031403 5.735404 5.865087 38 H 11.217481 10.981403 8.580632 7.388316 7.382922 39 H 13.427803 12.997877 10.609355 9.477100 9.302804 40 H 12.372927 11.386690 9.318723 8.419665 7.841523 41 H 9.908137 8.997565 6.901913 5.948630 5.402190 42 H 4.145741 2.666378 1.086333 2.176649 2.907520 43 H 3.904293 3.175126 1.092950 2.120434 3.562231 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448523 0.000000 19 C 2.775092 2.382843 1.350890 0.000000 20 C 2.440256 2.729898 2.349675 1.336455 0.000000 21 C 2.639520 3.734487 4.059065 3.642759 2.644888 22 C 3.100380 4.137636 4.645993 4.582757 3.860395 23 C 4.748876 5.594398 6.315873 6.620406 6.126061 24 C 4.818065 5.539059 5.952757 6.136333 5.728105 25 C 6.054311 6.589541 6.809343 7.017341 6.771112 26 C 7.169479 7.705162 8.034792 8.338936 8.098540 27 C 8.358102 8.782020 8.976368 9.282954 9.144503 28 C 8.590096 8.895949 8.862602 9.090488 9.059068 29 C 7.693885 7.959054 7.776881 7.902397 7.901659 30 C 6.385689 6.755783 6.674139 6.776244 6.670631 31 C 9.946688 10.176262 10.057348 10.289225 10.331916 32 H 5.571627 6.224293 6.926035 6.563647 5.725639 33 H 5.521493 6.133386 6.029312 4.941025 3.929235 34 H 1.082038 2.111833 3.397736 3.856987 3.429583 35 H 3.307819 2.185028 1.088529 2.160084 3.326908 36 H 3.478728 4.387728 4.375376 3.699592 2.711150 37 H 5.577791 6.368278 7.177187 7.587443 7.136477 38 H 7.268711 7.894828 8.405390 8.762467 8.441847 39 H 9.242531 9.676398 9.941907 10.298946 10.152375 40 H 8.154047 8.316100 7.947290 7.997461 8.091940 41 H 5.794722 6.125630 5.889370 5.866623 5.780911 42 H 4.305706 5.247924 5.271400 4.269424 2.964864 43 H 4.680006 5.878800 6.294715 5.551960 4.220383 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889274 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588688 2.539836 1.475911 0.000000 26 C 6.093606 4.721435 3.029359 2.508522 1.400482 27 C 7.279003 5.973961 4.410656 3.779733 2.421918 28 C 7.450538 6.309413 5.210180 4.270647 2.794868 29 C 6.490756 5.521083 4.950600 3.765181 2.421881 30 C 5.131196 4.136217 3.768389 2.486044 1.399935 31 C 8.828704 7.727474 6.621498 5.706019 4.230254 32 H 6.302773 7.324385 9.050042 9.460065 10.887569 33 H 5.009459 6.461436 8.796797 8.608567 9.784743 34 H 2.960622 3.076407 4.312611 4.685125 6.013816 35 H 4.893757 5.287817 6.708897 6.258335 6.924088 36 H 1.085133 2.128777 4.479196 3.910622 4.947730 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288624 4.840911 2.738270 2.738072 2.162428 39 H 8.220251 6.865735 5.072243 4.653622 3.404636 40 H 6.951541 6.156804 5.889978 4.632703 3.404676 41 H 4.481570 3.742414 4.034327 2.678142 2.147181 42 H 2.758275 4.153799 6.487365 6.216875 7.367790 43 H 3.078049 4.113093 6.091164 6.147147 7.433756 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918116 13.235187 13.610277 12.727636 11.354135 33 H 11.055573 12.180000 12.174841 11.039733 9.791866 34 H 6.984666 8.246264 8.652066 7.900030 6.573168 35 H 8.103017 8.923479 8.717434 7.641507 6.671407 36 H 6.251243 7.320107 7.320561 6.249431 4.962126 37 H 2.923503 4.253717 5.283553 5.303805 4.304202 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156988 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145007 1.083332 42 H 8.610075 9.730554 9.775269 8.706438 7.439667 43 H 8.502340 9.727578 10.008340 9.124611 7.809161 31 32 33 34 35 31 C 0.000000 32 H 15.019092 0.000000 33 H 13.463548 4.165985 0.000000 34 H 10.040050 5.510444 6.080477 0.000000 35 H 9.822325 7.950789 7.025695 4.190722 0.000000 36 H 8.638313 6.873442 4.873688 3.970075 5.143709 37 H 6.623477 9.745316 9.774900 5.015289 7.510540 38 H 4.583317 11.782586 11.261542 6.924103 8.544122 39 H 2.675138 14.051049 13.152216 9.050267 9.876382 40 H 2.676101 13.192911 11.226359 8.483386 7.734921 41 H 4.596811 10.721482 8.920088 6.136611 5.917758 42 H 11.083047 5.194898 2.573190 4.782274 6.256892 43 H 11.371400 4.811147 3.529827 4.757743 7.318244 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589652 2.280485 0.000000 39 H 8.309985 4.707684 2.454499 0.000000 40 H 6.579948 6.321472 4.956013 4.302101 0.000000 41 H 4.182925 4.775443 4.295504 4.955130 2.476303 42 H 2.492789 7.493913 8.823849 10.686068 8.984401 43 H 3.219985 6.969505 8.507349 10.579509 9.580684 41 42 43 41 H 0.000000 42 H 6.645264 0.000000 43 H 7.209452 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251292 0.0642732 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1508816089 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1167558237 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000020 0.000023 -0.000014 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2426 2271. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2359 1842. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001754 -0.000000248 0.000000165 2 9 -0.000000121 -0.000002544 -0.000000183 3 9 -0.000001283 0.000001114 -0.000000212 4 8 0.000001567 0.000000651 0.000000101 5 1 0.000001757 0.000000616 0.000000262 6 7 0.000000576 0.000001762 0.000000394 7 7 0.000001040 0.000001332 0.000000209 8 7 0.000000649 0.000001812 0.000000125 9 7 0.000000055 0.000000079 -0.000000077 10 7 -0.000001782 -0.000001386 -0.000000225 11 6 0.000001317 0.000001403 0.000000054 12 6 0.000000036 0.000002344 -0.000000081 13 6 0.000000531 0.000001954 0.000000359 14 6 0.000000340 0.000000801 0.000000308 15 6 -0.000000017 -0.000000038 0.000000226 16 6 0.000000108 -0.000000958 -0.000000180 17 6 -0.000000466 -0.000001847 -0.000000246 18 6 -0.000001439 -0.000001024 -0.000000271 19 6 -0.000002172 -0.000000908 -0.000000143 20 6 -0.000001236 0.000000333 -0.000000007 21 6 0.000000112 0.000000838 -0.000000184 22 6 0.000000462 0.000000200 0.000000014 23 6 0.000001350 -0.000000800 0.000000192 24 6 0.000000469 -0.000000543 0.000000012 25 6 0.000000018 -0.000000744 -0.000000070 26 6 0.000000503 -0.000001060 0.000000083 27 6 0.000000072 -0.000001386 -0.000000151 28 6 -0.000000917 -0.000000929 -0.000000058 29 6 -0.000001360 -0.000000672 -0.000000300 30 6 -0.000000956 -0.000000305 -0.000000063 31 6 -0.000001370 -0.000001299 -0.000000306 32 1 0.000001721 0.000001056 0.000000292 33 1 -0.000000640 0.000002371 0.000000105 34 1 0.000000936 -0.000001088 -0.000000003 35 1 -0.000001983 -0.000002174 -0.000000260 36 1 -0.000000539 0.000001060 0.000000073 37 1 0.000002018 -0.000001039 0.000000112 38 1 0.000001335 -0.000001024 0.000000040 39 1 0.000000521 -0.000001429 -0.000000082 40 1 -0.000002219 -0.000000608 -0.000000249 41 1 -0.000001408 -0.000000282 -0.000000094 42 1 -0.000000238 0.000002151 0.000000114 43 1 0.000000898 0.000002456 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002544 RMS 0.000001012 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 0.000000092 Search for a local minimum. Step number 63 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 63 DE= 4.46D-11 DEPred=-4.04D-11 R=-1.10D+00 Trust test=-1.10D+00 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00187 0.00196 0.00319 0.00965 0.01107 Eigenvalues --- 0.01225 0.01540 0.01570 0.01585 0.01809 Eigenvalues --- 0.01875 0.01962 0.01990 0.02055 0.02099 Eigenvalues --- 0.02109 0.02145 0.02156 0.02163 0.02197 Eigenvalues --- 0.02213 0.02221 0.02230 0.02253 0.02376 Eigenvalues --- 0.02460 0.02527 0.02553 0.02599 0.02762 Eigenvalues --- 0.02864 0.03384 0.04990 0.05254 0.05443 Eigenvalues --- 0.05646 0.05983 0.06549 0.06771 0.07149 Eigenvalues --- 0.07688 0.08263 0.09168 0.10013 0.12135 Eigenvalues --- 0.13070 0.15138 0.15828 0.15877 0.15959 Eigenvalues --- 0.15996 0.16001 0.16008 0.16025 0.16116 Eigenvalues --- 0.16750 0.17740 0.19383 0.20510 0.20776 Eigenvalues --- 0.22014 0.22475 0.22820 0.22941 0.23808 Eigenvalues --- 0.24003 0.24395 0.24563 0.24696 0.24955 Eigenvalues --- 0.25011 0.25281 0.25558 0.26001 0.27873 Eigenvalues --- 0.29080 0.30124 0.30538 0.30981 0.32374 Eigenvalues --- 0.33195 0.33706 0.34405 0.34761 0.34982 Eigenvalues --- 0.35074 0.35158 0.35255 0.35351 0.35414 Eigenvalues --- 0.35432 0.35445 0.35636 0.35664 0.35769 Eigenvalues --- 0.35988 0.36102 0.36650 0.40520 0.41132 Eigenvalues --- 0.42185 0.42544 0.44341 0.45820 0.46592 Eigenvalues --- 0.46722 0.47949 0.48547 0.49080 0.50424 Eigenvalues --- 0.50757 0.51337 0.51927 0.52577 0.53325 Eigenvalues --- 0.55072 0.56506 0.56789 0.58278 0.60842 Eigenvalues --- 0.64469 0.68323 1.28414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-1.29664183D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.49849 0.50151 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 0.00000 0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 -0.00000 0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 0.00000 2.60039 R7 2.56015 -0.00000 -0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 -0.00000 0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 -0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 -0.00000 0.00000 -0.00000 0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 -0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 -0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97085 -0.00000 -0.00000 -0.00000 -0.00001 2.97084 R22 2.77605 -0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 0.00000 0.00000 2.79506 R24 2.77682 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99445 -0.00000 -0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 -0.00000 -0.00000 -0.00000 -0.00000 2.54457 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73731 0.00000 0.00000 0.00000 0.00000 2.73731 R29 2.55281 -0.00000 -0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 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1.86584 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 -0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 -0.00000 -0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 -0.00000 0.00000 -0.00000 0.00000 2.09551 A7 2.27751 0.00000 -0.00000 0.00000 -0.00000 2.27751 A8 1.94977 -0.00000 0.00000 -0.00000 0.00000 1.94977 A9 2.00075 -0.00000 -0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 -0.00000 -0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 -0.00000 -0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 0.00000 -0.00000 -0.00000 -0.00000 2.14412 A15 1.92536 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 -0.00000 -0.00000 0.00000 -0.00000 1.88917 A17 1.90510 -0.00000 0.00000 -0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87636 -0.00000 -0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 0.00000 -0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 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-0.00000 -0.00000 0.02164 D91 0.00882 0.00000 0.00000 -0.00000 0.00000 0.00882 D92 -3.12035 -0.00000 -0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 -0.00000 0.00000 0.00000 3.13435 D94 -0.00620 -0.00000 -0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 -0.00000 0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D99 3.12459 0.00000 0.00000 0.00000 0.00000 3.12459 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 -0.00000 0.00000 -0.00000 -0.00419 D105 0.00326 0.00000 0.00000 -0.00000 0.00000 0.00326 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 -0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.501129D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702861 5.253432 7.299981 2 9 0 -1.095066 8.018760 3.886610 3 9 0 3.921157 9.708289 4.018146 4 8 0 3.114593 5.637902 4.848981 5 1 0 3.291243 5.419318 3.912294 6 7 0 5.238991 7.464277 0.932077 7 7 0 4.373486 6.037466 2.444576 8 7 0 4.968084 7.082786 3.068154 9 7 0 2.058788 7.509276 8.470585 10 7 0 -0.511690 9.399492 15.388701 11 6 0 4.559883 6.315726 1.166697 12 6 0 5.473086 7.920346 2.151346 13 6 0 4.956315 7.167508 4.518563 14 6 0 3.554945 6.926148 5.049154 15 6 0 2.442635 8.032174 4.944384 16 6 0 1.083258 7.559959 4.602629 17 6 0 0.139098 8.436376 4.210726 18 6 0 0.379445 9.855979 4.369423 19 6 0 1.668205 10.259572 4.336090 20 6 0 2.682302 9.397536 4.456965 21 6 0 3.103871 7.548838 6.300881 22 6 0 2.323009 6.880688 7.361967 23 6 0 1.047561 5.474342 8.868860 24 6 0 1.335551 6.724877 9.341059 25 6 0 0.939868 7.282835 10.648894 26 6 0 0.403879 6.470876 11.656260 27 6 0 0.026684 7.010263 12.875434 28 6 0 0.187887 8.381321 13.106360 29 6 0 0.728869 9.202109 12.110870 30 6 0 1.100489 8.651705 10.894280 31 6 0 -0.198998 8.944585 14.368654 32 1 0 4.193077 5.666413 0.385221 33 1 0 5.989579 8.831738 2.412219 34 1 0 0.852068 6.506207 4.686076 35 1 0 -0.453330 10.488403 4.671782 36 1 0 3.744869 8.323852 6.708299 37 1 0 0.485842 4.683661 9.344118 38 1 0 0.287503 5.404401 11.498600 39 1 0 -0.386088 6.374507 13.650281 40 1 0 0.854320 10.263543 12.292026 41 1 0 1.519929 9.281016 10.118622 42 1 0 5.344812 8.140569 4.805516 43 1 0 5.602127 6.386927 4.928637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208315 0.000000 3 F 5.961294 5.294742 0.000000 4 O 2.854507 4.931113 4.231889 0.000000 5 H 3.745251 5.098771 4.336274 0.977940 0.000000 6 N 7.611981 7.011205 4.036843 4.815688 4.105761 7 N 5.596598 5.992500 4.019412 2.743287 1.925501 8 N 5.649476 6.189322 2.981913 2.948637 2.508285 9 N 2.566286 5.587414 5.303610 4.211031 5.163805 10 N 9.355289 11.599347 12.207989 11.763724 12.728394 11 C 6.848957 6.502053 4.477523 4.013417 3.154568 12 C 6.916319 6.794221 3.014991 4.248444 3.757196 13 C 4.688810 6.143550 2.788824 2.416777 2.489216 14 C 3.360717 4.916087 2.989548 1.376066 1.905919 15 C 3.717191 3.692478 2.419360 2.488608 2.934682 16 C 3.602733 2.338434 3.607022 2.807369 3.151842 17 C 4.703189 1.342615 3.994849 4.134296 4.373525 18 C 5.614538 2.404717 3.562152 5.050068 5.326490 19 C 5.817842 3.585936 2.341109 4.869798 5.122686 20 C 5.120122 4.061383 1.350515 3.804656 4.061243 21 C 2.868783 4.866272 3.246854 2.399960 3.205513 22 C 1.742523 5.005652 4.661603 2.913113 3.869538 23 C 1.714526 5.990637 7.050765 4.523141 5.441019 24 C 2.542846 6.110078 6.627180 4.952301 5.916140 25 C 3.989467 7.100073 7.664054 6.408918 7.374513 26 C 4.706027 8.062894 9.010709 7.374339 8.331366 27 C 6.081258 9.114514 10.044791 8.708761 9.670902 28 C 6.767042 9.315643 9.914321 9.180211 10.145695 29 C 6.299631 8.506792 8.714304 8.433878 9.385730 30 C 4.982980 7.370788 7.506914 7.048778 7.999741 31 C 8.198037 10.560935 11.166554 10.608403 11.573450 32 H 7.361089 6.764445 5.441402 4.592286 3.648918 33 H 7.420946 7.281961 2.761470 4.940035 4.601723 34 H 3.020893 2.591967 4.485395 2.428892 2.780224 35 H 6.241915 2.669729 4.491319 6.024022 6.347777 36 H 3.734616 5.610702 3.030621 3.326956 4.057060 37 H 2.446277 6.588365 8.087908 5.294070 6.157612 38 H 4.433331 8.166319 9.363977 7.229412 8.159333 39 H 6.778409 9.926505 11.065464 9.500540 10.452921 40 H 7.123323 8.915726 8.841429 9.050100 9.981233 41 H 4.919312 6.875279 6.569952 6.601845 7.521222 42 H 5.274630 6.506248 2.259313 3.352478 3.524230 43 H 4.702378 6.971448 3.832245 2.599078 2.703590 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181981 6.620939 6.150784 0.000000 10 N 15.678309 14.237927 13.681773 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811965 15.410901 12 C 1.322655 2.200078 1.340549 7.194386 14.602500 13 C 3.609829 2.432716 1.452929 4.912325 12.370963 14 C 4.480616 2.871166 2.438413 3.779512 11.382494 15 C 4.923487 3.735785 3.286254 3.585366 10.939898 16 C 5.545469 4.219097 4.204067 3.989400 11.057446 17 C 6.140312 5.177268 5.143616 4.763520 11.238249 18 C 6.414886 5.851362 5.517200 5.014652 11.064674 19 C 5.670229 5.359343 4.752771 4.981037 11.298314 20 C 4.764345 4.266133 3.537183 4.479223 11.388786 21 C 5.778404 4.332120 3.760720 2.408605 9.954179 22 C 7.084280 5.394091 5.047187 1.301525 8.877407 23 C 9.193501 7.256054 7.183716 2.306981 7.768294 24 C 9.300245 7.567237 7.257599 1.376982 6.865845 25 C 10.626943 8.980619 8.586859 2.459327 5.390086 26 C 11.805646 10.039958 9.744843 3.737048 4.831788 27 C 13.039098 11.342127 10.982051 4.876594 3.509241 28 C 13.212410 11.691302 11.193839 5.074559 2.595219 29 C 12.178944 10.804418 10.209465 4.229190 3.510288 30 C 10.852773 9.431027 8.869501 2.845660 4.833025 31 C 14.570678 13.097427 12.564487 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562969 16.160914 33 H 2.150385 3.228120 2.128975 7.341922 14.525079 34 H 5.852820 4.200527 4.460011 4.096929 11.170368 35 H 7.452063 6.933213 6.600119 5.442135 10.772255 36 H 6.027936 4.878735 4.035734 2.571391 9.727522 37 H 10.054188 8.034317 8.076758 3.349824 7.731178 38 H 11.849546 9.953461 9.787606 4.091066 5.633147 39 H 13.949260 12.179285 11.880666 5.839039 3.491191 40 H 12.494386 11.279031 10.588676 4.862113 3.493131 41 H 10.075941 8.806498 8.150527 2.479004 5.649358 42 H 3.933459 3.307651 2.068636 4.962783 12.160893 43 H 4.155123 2.793249 2.085096 5.134229 12.484681 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056598 3.614552 1.517768 0.000000 15 C 4.658309 4.122766 2.692129 1.572101 0.000000 16 C 5.043874 5.040760 3.893798 2.590432 1.479084 17 C 5.771188 5.740972 4.991029 3.827762 2.451105 18 C 6.345620 5.883172 5.310165 4.373756 2.813112 19 C 5.827587 4.972143 4.517281 3.896147 2.435378 20 C 4.883516 3.909789 3.185586 2.686997 1.469433 21 C 5.477260 4.792686 2.598773 1.469024 1.584592 22 C 6.610912 6.176929 3.886067 2.620847 2.680474 23 C 8.506917 8.407925 6.088535 4.794254 4.887765 24 C 8.796813 8.380950 6.046679 4.835977 4.718624 25 C 10.195678 9.652192 7.329809 6.190552 5.946533 26 C 11.283943 10.869279 8.494510 7.334190 7.186339 27 C 12.574848 12.062240 9.703777 8.585241 8.353603 28 C 12.881637 12.172024 9.897550 8.852862 8.474883 29 C 11.949175 11.105973 8.924910 7.939429 7.460849 30 C 10.585371 9.802724 7.597368 6.570190 6.130778 31 C 14.277588 13.508672 11.258754 10.247890 9.829933 32 H 1.080214 3.136533 4.463221 4.873030 5.426494 33 H 3.150503 1.079563 2.876453 4.063514 4.430799 34 H 5.115682 5.456964 4.160556 2.759298 2.219280 35 H 7.404671 6.933247 6.349494 5.375717 3.807097 36 H 5.950308 4.890335 2.756751 2.177707 2.211851 37 H 9.280715 9.331919 7.031402 5.735404 5.865087 38 H 11.217484 10.981412 8.580633 7.388318 7.382921 39 H 13.427806 12.997887 10.609355 9.477101 9.302805 40 H 12.372929 11.386701 9.318719 8.419665 7.841530 41 H 9.908139 8.997576 6.901908 5.948630 5.402197 42 H 4.145740 2.666378 1.086333 2.176649 2.907519 43 H 3.904296 3.175118 1.092950 2.120433 3.562228 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448524 0.000000 19 C 2.775088 2.382840 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639520 3.734482 4.059055 3.642749 2.644888 22 C 3.100378 4.137627 4.645979 4.582746 3.860396 23 C 4.748874 5.594386 6.315857 6.620395 6.126063 24 C 4.818064 5.539047 5.952739 6.136322 5.728108 25 C 6.054311 6.589529 6.809325 7.017331 6.771117 26 C 7.169476 7.705146 8.034770 8.338923 8.098544 27 C 8.358100 8.782005 8.976345 9.282942 9.144507 28 C 8.590097 8.895938 8.862583 9.090479 9.059075 29 C 7.693890 7.959048 7.776866 7.902391 7.901668 30 C 6.385694 6.755778 6.674125 6.776238 6.670639 31 C 9.946689 10.176251 10.057329 10.289217 10.331923 32 H 5.571626 6.224302 6.926046 6.563646 5.725628 33 H 5.521531 6.133439 6.029371 4.941079 3.929275 34 H 1.082038 2.111833 3.397736 3.856983 3.429582 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478728 4.387723 4.375366 3.699584 2.711153 37 H 5.577789 6.368267 7.177172 7.587431 7.136479 38 H 7.268705 7.894808 8.405365 8.762452 8.441849 39 H 9.242527 9.676380 9.941882 10.298933 10.152379 40 H 8.154054 8.316098 7.947280 7.997458 8.091950 41 H 5.794731 6.125630 5.889362 5.866621 5.780921 42 H 4.305707 5.247927 5.271402 4.269424 2.964864 43 H 4.680007 5.878803 6.294715 5.551958 4.220382 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539836 1.475911 0.000000 26 C 6.093607 4.721436 3.029358 2.508522 1.400482 27 C 7.279004 5.973962 4.410656 3.779733 2.421918 28 C 7.450539 6.309413 5.210179 4.270647 2.794868 29 C 6.490756 5.521083 4.950600 3.765181 2.421881 30 C 5.131196 4.136217 3.768390 2.486044 1.399935 31 C 8.828704 7.727474 6.621498 5.706019 4.230253 32 H 6.302772 7.324384 9.050044 9.460066 10.887569 33 H 5.009475 6.461451 8.796810 8.608582 9.784758 34 H 2.960624 3.076410 4.312615 4.685130 6.013823 35 H 4.893739 5.287794 6.708870 6.258304 6.924054 36 H 1.085133 2.128777 4.479196 3.910622 4.947730 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288626 4.840912 2.738268 2.738072 2.162428 39 H 8.220253 6.865735 5.072242 4.653622 3.404636 40 H 6.951541 6.156804 5.889979 4.632703 3.404676 41 H 4.481569 3.742414 4.034329 2.678142 2.147181 42 H 2.758275 4.153798 6.487364 6.216873 7.367788 43 H 3.078047 4.113090 6.091161 6.147142 7.433750 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918117 13.235188 13.610277 12.727636 11.354135 33 H 11.055588 12.180015 12.174857 11.039750 9.791883 34 H 6.984669 8.246268 8.652073 7.900040 6.573179 35 H 8.102979 8.923440 8.717399 7.641477 6.671378 36 H 6.251244 7.320108 7.320560 6.249429 4.962124 37 H 2.923501 4.253716 5.283552 5.303805 4.304204 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145007 1.083332 42 H 8.610075 9.730553 9.775267 8.706434 7.439663 43 H 8.502338 9.727575 10.008334 9.124602 7.809153 31 32 33 34 35 31 C 0.000000 32 H 15.019092 0.000000 33 H 13.463564 4.165985 0.000000 34 H 10.040057 5.510440 6.080505 0.000000 35 H 9.822290 7.950804 7.025756 4.190722 0.000000 36 H 8.638312 6.873441 4.873702 3.970078 5.143690 37 H 6.623476 9.745318 9.774912 5.015292 7.510512 38 H 4.583317 11.782586 11.261555 6.924102 8.544082 39 H 2.675138 14.051049 13.152231 9.050269 9.876341 40 H 2.676101 13.192911 11.226377 8.483399 7.734896 41 H 4.596810 10.721482 8.920105 6.136625 5.917736 42 H 11.083045 5.194897 2.573191 4.782275 6.256889 43 H 11.371393 4.811153 3.529813 4.757743 7.318240 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589655 2.280481 0.000000 39 H 8.309986 4.707681 2.454499 0.000000 40 H 6.579945 6.321473 4.956013 4.302101 0.000000 41 H 4.182921 4.775444 4.295504 4.955130 2.476303 42 H 2.492788 7.493912 8.823851 10.686069 8.984396 43 H 3.219982 6.969502 8.507349 10.579507 9.580674 41 42 43 41 H 0.000000 42 H 6.645258 0.000000 43 H 7.209441 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251293 0.0642732 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1507578930 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1166321104 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000009 -0.000011 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3458 2682. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 763 604. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001692 -0.000000327 0.000000119 2 9 -0.000000164 -0.000002610 -0.000000224 3 9 -0.000001498 0.000001103 0.000000072 4 8 0.000001563 0.000000584 0.000000145 5 1 0.000001759 0.000000617 0.000000231 6 7 0.000000313 0.000001944 0.000000061 7 7 0.000001589 0.000001336 0.000000287 8 7 0.000000515 0.000001762 0.000000129 9 7 -0.000000050 0.000000023 0.000000019 10 7 -0.000001746 -0.000001442 -0.000000341 11 6 0.000001219 0.000001346 0.000000242 12 6 -0.000000054 0.000002104 0.000000298 13 6 0.000000532 0.000001929 0.000000087 14 6 0.000000549 0.000000748 0.000000164 15 6 -0.000000287 0.000000311 -0.000000144 16 6 0.000000201 -0.000000974 0.000000024 17 6 -0.000000513 -0.000001610 -0.000000127 18 6 -0.000001649 -0.000001685 -0.000000254 19 6 -0.000001605 -0.000000344 -0.000000217 20 6 -0.000001166 0.000000066 -0.000000135 21 6 0.000000127 0.000000630 0.000000059 22 6 0.000000458 0.000000127 0.000000073 23 6 0.000001467 -0.000000668 0.000000085 24 6 0.000000508 -0.000000433 0.000000027 25 6 0.000000032 -0.000000645 -0.000000045 26 6 0.000000598 -0.000000968 -0.000000076 27 6 0.000000101 -0.000001355 -0.000000109 28 6 -0.000000873 -0.000001103 -0.000000276 29 6 -0.000001392 -0.000000611 -0.000000321 30 6 -0.000000986 -0.000000577 -0.000000161 31 6 -0.000001502 -0.000001085 0.000000143 32 1 0.000001765 0.000001052 0.000000223 33 1 -0.000000712 0.000002555 0.000000108 34 1 0.000000907 -0.000001100 0.000000027 35 1 -0.000002051 -0.000002035 -0.000000397 36 1 -0.000000523 0.000001145 0.000000033 37 1 0.000002009 -0.000001069 0.000000093 38 1 0.000001363 -0.000001062 0.000000061 39 1 0.000000534 -0.000001432 -0.000000022 40 1 -0.000002259 -0.000000579 -0.000000227 41 1 -0.000001429 -0.000000260 -0.000000129 42 1 -0.000000304 0.000002186 0.000000133 43 1 0.000000963 0.000002405 0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002610 RMS 0.000001015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000063 Search for a local minimum. Step number 64 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 64 DE= -5.59D-11 DEPred=-3.50D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00153 0.00231 0.00387 0.00965 0.01110 Eigenvalues --- 0.01254 0.01529 0.01560 0.01586 0.01809 Eigenvalues --- 0.01875 0.01957 0.01972 0.02052 0.02099 Eigenvalues --- 0.02107 0.02145 0.02156 0.02163 0.02197 Eigenvalues --- 0.02213 0.02221 0.02231 0.02250 0.02384 Eigenvalues --- 0.02454 0.02518 0.02538 0.02602 0.02738 Eigenvalues --- 0.02875 0.03385 0.04998 0.05231 0.05457 Eigenvalues --- 0.05616 0.05945 0.06559 0.06842 0.07144 Eigenvalues --- 0.07705 0.08267 0.09172 0.10112 0.12196 Eigenvalues --- 0.13002 0.14982 0.15828 0.15879 0.15957 Eigenvalues --- 0.15995 0.16001 0.16009 0.16014 0.16112 Eigenvalues --- 0.16736 0.17715 0.19372 0.20473 0.20788 Eigenvalues --- 0.22015 0.22551 0.22841 0.22953 0.23818 Eigenvalues --- 0.23998 0.24385 0.24565 0.24653 0.24975 Eigenvalues --- 0.25014 0.25267 0.25453 0.26001 0.27812 Eigenvalues --- 0.29105 0.29900 0.30437 0.30860 0.32307 Eigenvalues --- 0.33207 0.33772 0.34369 0.34755 0.34978 Eigenvalues --- 0.35089 0.35161 0.35256 0.35353 0.35417 Eigenvalues --- 0.35429 0.35451 0.35626 0.35677 0.35770 Eigenvalues --- 0.35988 0.36104 0.36805 0.40443 0.41058 Eigenvalues --- 0.42176 0.42546 0.44164 0.45826 0.46617 Eigenvalues --- 0.46680 0.47865 0.48364 0.49026 0.50392 Eigenvalues --- 0.50666 0.51307 0.51897 0.52520 0.53333 Eigenvalues --- 0.55009 0.56475 0.56790 0.58257 0.60846 Eigenvalues --- 0.64482 0.68366 1.28382 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-6.58868556D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.48120 0.51880 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 -0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 -0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 -0.00000 0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60039 -0.00000 -0.00000 0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 0.00000 0.00000 -0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 0.00000 0.00000 2.49640 R11 2.53327 -0.00000 -0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 -0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 -0.00000 0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 -0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 0.00000 -0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 -0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 -0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 0.00000 -0.00000 0.00000 2.97084 R22 2.77605 0.00000 -0.00000 0.00000 -0.00000 2.77605 R23 2.79506 -0.00000 -0.00000 0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 -0.00000 0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 -0.00000 0.00000 2.99445 R26 2.54457 0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73731 -0.00000 -0.00000 0.00000 -0.00000 2.73731 R29 2.55281 0.00000 0.00000 -0.00000 0.00000 2.55281 R30 2.05702 0.00000 0.00000 -0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 0.00000 2.52553 R32 2.79147 0.00000 -0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 0.00000 -0.00000 0.00000 2.05060 R34 2.58399 -0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 -0.00000 0.00000 0.00000 2.78907 R37 2.64653 -0.00000 -0.00000 0.00000 0.00000 2.64653 R38 2.64549 -0.00000 -0.00000 0.00000 0.00000 2.64549 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 -0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 -0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 0.00000 0.00000 -0.00000 0.00000 2.61926 R46 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 -0.00000 -0.00000 0.00000 0.00000 1.55395 A2 1.86584 0.00000 0.00000 -0.00000 0.00000 1.86584 A3 1.79405 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0.00000 0.00000 2.11860 A59 2.08773 -0.00000 -0.00000 0.00000 -0.00000 2.08773 A60 2.07686 0.00000 -0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 0.00000 -0.00000 0.00000 0.00000 2.10765 A62 2.10217 0.00000 -0.00000 0.00000 0.00000 2.10217 A63 2.07330 -0.00000 0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A65 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A66 2.09491 -0.00000 -0.00000 0.00000 -0.00000 2.09491 A67 2.09649 -0.00000 -0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A70 2.08892 -0.00000 0.00000 0.00000 0.00000 2.08892 A71 2.09471 -0.00000 -0.00000 -0.00000 -0.00000 2.09471 A72 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09956 A73 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A74 2.07937 0.00000 -0.00000 0.00000 0.00000 2.07937 A75 2.09622 -0.00000 -0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 0.00000 -0.00000 0.00000 0.00000 3.14138 A77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00733 -0.00000 -0.00000 0.00000 0.00000 0.00733 D2 3.13355 -0.00000 0.00000 0.00000 0.00000 3.13356 D3 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D4 3.12251 0.00000 -0.00000 0.00000 0.00000 3.12251 D5 -0.85005 0.00000 0.00001 -0.00000 0.00000 -0.85004 D6 1.68447 -0.00000 0.00000 -0.00000 0.00000 1.68447 D7 2.90724 0.00000 0.00000 -0.00000 -0.00000 2.90724 D8 -0.00806 0.00000 -0.00000 0.00000 -0.00000 -0.00806 D9 3.13424 0.00000 0.00000 -0.00000 0.00000 3.13424 D10 0.00716 -0.00000 0.00000 0.00000 0.00000 0.00716 D11 -3.13135 0.00000 0.00000 -0.00000 -0.00000 -3.13135 D12 -0.00068 -0.00000 -0.00000 0.00000 0.00000 -0.00068 D13 3.11910 -0.00000 -0.00000 0.00000 -0.00000 3.11910 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13676 0.00000 -0.00000 0.00000 -0.00000 -3.13676 D16 -0.00433 0.00000 -0.00000 -0.00000 -0.00000 -0.00433 D17 3.13432 -0.00000 -0.00000 0.00000 -0.00000 3.13432 D18 -3.12111 0.00000 0.00000 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0.00000 0.00000 -0.90243 D37 2.88831 -0.00000 0.00000 0.00000 0.00001 2.88831 D38 1.58283 0.00000 0.00000 0.00000 0.00000 1.58284 D39 -0.03396 -0.00000 -0.00000 -0.00000 -0.00000 -0.03396 D40 -2.58420 -0.00000 -0.00000 -0.00000 -0.00000 -2.58420 D41 2.44758 -0.00000 -0.00000 -0.00001 -0.00001 2.44757 D42 -0.10266 -0.00000 -0.00000 -0.00000 -0.00001 -0.10267 D43 0.07934 -0.00000 0.00000 0.00000 0.00000 0.07934 D44 2.67346 -0.00000 0.00000 0.00000 0.00000 2.67346 D45 -2.39485 -0.00000 -0.00000 0.00000 0.00000 -2.39485 D46 0.19927 -0.00000 0.00000 0.00000 0.00000 0.19927 D47 -2.89189 0.00000 0.00001 0.00000 0.00001 -2.89188 D48 0.26652 0.00000 0.00001 0.00000 0.00001 0.26653 D49 -0.27039 0.00000 0.00001 0.00000 0.00001 -0.27039 D50 2.88801 0.00000 0.00000 -0.00000 0.00000 2.88801 D51 2.28730 0.00000 0.00001 0.00000 0.00001 2.28731 D52 -0.83748 0.00000 0.00001 0.00000 0.00001 -0.83747 D53 0.05085 -0.00000 -0.00001 -0.00000 -0.00001 0.05083 D54 3.08343 -0.00000 -0.00001 -0.00000 -0.00001 3.08342 D55 -2.52205 -0.00000 -0.00001 0.00000 -0.00001 -2.52206 D56 0.51053 -0.00000 -0.00001 0.00000 -0.00001 0.51053 D57 1.21007 -0.00000 -0.00001 -0.00000 -0.00001 1.21006 D58 -2.04053 -0.00000 -0.00001 -0.00000 -0.00001 -2.04054 D59 -0.22674 0.00000 -0.00000 -0.00000 -0.00000 -0.22675 D60 -2.56739 0.00000 -0.00000 -0.00000 -0.00000 -2.56739 D61 2.28238 0.00000 -0.00000 0.00000 0.00000 2.28238 D62 -0.05827 0.00000 0.00000 -0.00000 0.00000 -0.05827 D63 3.13134 -0.00000 -0.00000 -0.00000 -0.00000 3.13134 D64 -0.20466 0.00000 -0.00000 -0.00000 -0.00000 -0.20466 D65 -0.02725 -0.00000 -0.00000 0.00000 0.00000 -0.02725 D66 2.91993 0.00000 -0.00000 0.00000 0.00000 2.91993 D67 -2.84013 0.00000 -0.00000 0.00000 -0.00000 -2.84013 D68 0.47926 -0.00000 -0.00000 0.00000 -0.00000 0.47925 D69 0.49219 -0.00000 -0.00000 0.00000 -0.00000 0.49219 D70 -2.47161 -0.00000 -0.00000 0.00000 -0.00000 -2.47162 D71 -0.25770 0.00000 0.00000 0.00000 0.00000 -0.25770 D72 2.69418 0.00000 0.00000 -0.00000 0.00000 2.69419 D73 2.77576 0.00000 0.00001 -0.00000 0.00001 2.77577 D74 -0.25339 0.00000 0.00000 -0.00000 0.00000 -0.25339 D75 -0.06647 -0.00000 0.00000 -0.00002 -0.00002 -0.06649 D76 3.05892 -0.00000 0.00000 -0.00002 -0.00002 3.05891 D77 1.26685 0.00000 0.00000 -0.00002 -0.00002 1.26683 D78 -1.89095 0.00000 0.00000 -0.00002 -0.00001 -1.89096 D79 -2.68232 -0.00000 0.00000 -0.00002 -0.00002 -2.68234 D80 0.44307 -0.00000 0.00000 -0.00002 -0.00001 0.44305 D81 0.00812 0.00000 -0.00000 0.00000 0.00000 0.00812 D82 3.13973 0.00000 -0.00000 0.00000 0.00000 3.13974 D83 -3.12163 0.00000 0.00000 -0.00000 -0.00000 -3.12163 D84 0.00999 0.00000 0.00000 -0.00000 -0.00000 0.00999 D85 -2.95341 0.00000 0.00000 -0.00001 -0.00001 -2.95342 D86 0.18858 0.00000 0.00000 -0.00001 -0.00001 0.18857 D87 0.19858 0.00000 0.00000 -0.00001 -0.00001 0.19857 D88 -2.94261 -0.00000 0.00000 -0.00002 -0.00001 -2.94262 D89 -3.13238 -0.00000 -0.00000 -0.00000 -0.00000 -3.13238 D90 0.02164 -0.00000 0.00000 -0.00000 -0.00000 0.02164 D91 0.00882 -0.00000 -0.00000 -0.00000 -0.00000 0.00882 D92 -3.12035 0.00000 0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 -0.00000 0.00000 0.00000 3.13435 D94 -0.00620 0.00000 -0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 -0.00000 0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00478 0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 -0.00000 -0.00000 0.00000 0.00000 3.12459 D100 -0.01075 -0.00000 -0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 -0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 -0.00000 -0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 -0.00000 0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000113 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.417321D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702838 5.253443 7.299975 2 9 0 -1.095059 8.018738 3.886561 3 9 0 3.921155 9.708295 4.018164 4 8 0 3.114596 5.637904 4.848988 5 1 0 3.291252 5.419317 3.912303 6 7 0 5.238989 7.464283 0.932086 7 7 0 4.373500 6.037464 2.444586 8 7 0 4.968087 7.082791 3.068164 9 7 0 2.058782 7.509279 8.470587 10 7 0 -0.511655 9.399482 15.388723 11 6 0 4.559893 6.315725 1.166708 12 6 0 5.473079 7.920356 2.151354 13 6 0 4.956315 7.167515 4.518573 14 6 0 3.554943 6.926153 5.049160 15 6 0 2.442628 8.032174 4.944379 16 6 0 1.083258 7.559952 4.602611 17 6 0 0.139099 8.436362 4.210691 18 6 0 0.379437 9.855966 4.369381 19 6 0 1.668195 10.259567 4.336065 20 6 0 2.682294 9.397536 4.456960 21 6 0 3.103859 7.548844 6.300881 22 6 0 2.322996 6.880694 7.361967 23 6 0 1.047541 5.474351 8.868856 24 6 0 1.335541 6.724882 9.341060 25 6 0 0.939867 7.282836 10.648899 26 6 0 0.403864 6.470879 11.656259 27 6 0 0.026678 7.010262 12.875437 28 6 0 0.187905 8.381316 13.106373 29 6 0 0.728900 9.202103 12.110889 30 6 0 1.100511 8.651702 10.894295 31 6 0 -0.198971 8.944577 14.368672 32 1 0 4.193093 5.666407 0.385232 33 1 0 5.989563 8.831753 2.412227 34 1 0 0.852071 6.506199 4.686062 35 1 0 -0.453346 10.488388 4.671723 36 1 0 3.744851 8.323863 6.708299 37 1 0 0.485819 4.683670 9.344112 38 1 0 0.287470 5.404407 11.498590 39 1 0 -0.386105 6.374508 13.650279 40 1 0 0.854369 10.263534 12.292053 41 1 0 1.519961 9.281012 10.118642 42 1 0 5.344809 8.140576 4.805526 43 1 0 5.602126 6.386935 4.928649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208309 0.000000 3 F 5.961286 5.294745 0.000000 4 O 2.854508 4.931109 4.231890 0.000000 5 H 3.745250 5.098762 4.336279 0.977940 0.000000 6 N 7.611977 7.011170 4.036849 4.815685 4.105759 7 N 5.596600 5.992484 4.019423 2.743288 1.925501 8 N 5.649477 6.189305 2.981918 2.948636 2.508284 9 N 2.566286 5.587447 5.303601 4.211029 5.163805 10 N 9.355290 11.599420 12.207980 11.763723 12.728394 11 C 6.848955 6.502025 4.477535 4.013416 3.154567 12 C 6.916317 6.794193 3.014991 4.248441 3.757193 13 C 4.688815 6.143544 2.788822 2.416776 2.489215 14 C 3.360718 4.916085 2.989545 1.376066 1.905919 15 C 3.717186 3.692477 2.419359 2.488607 2.934683 16 C 3.602726 2.338434 3.607024 2.807366 3.151838 17 C 4.703183 1.342615 3.994851 4.134293 4.373519 18 C 5.614534 2.404716 3.562152 5.050066 5.326485 19 C 5.817839 3.585937 2.341109 4.869798 5.122686 20 C 5.120116 4.061383 1.350515 3.804656 4.061244 21 C 2.868783 4.866277 3.246845 2.399959 3.205512 22 C 1.742523 5.005666 4.661594 2.913112 3.869538 23 C 1.714526 5.990651 7.050756 4.523141 5.441019 24 C 2.542846 6.110110 6.627170 4.952300 5.916140 25 C 3.989467 7.100119 7.664044 6.408917 7.374513 26 C 4.706027 8.062930 9.010700 7.374338 8.331365 27 C 6.081258 9.114560 10.044781 8.708760 9.670901 28 C 6.767043 9.315707 9.914312 9.180209 10.145695 29 C 6.299632 8.506865 8.714295 8.433877 9.385730 30 C 4.982981 7.370855 7.506904 7.048777 7.999742 31 C 8.198037 10.561004 11.166545 10.608402 11.573451 32 H 7.361086 6.764415 5.441415 4.592285 3.648917 33 H 7.420944 7.281931 2.761462 4.940031 4.601720 34 H 3.020885 2.591966 4.485397 2.428889 2.780220 35 H 6.241914 2.669728 4.491319 6.024021 6.347772 36 H 3.734618 5.610707 3.030605 3.326955 4.057060 37 H 2.446277 6.588377 8.087899 5.294070 6.157612 38 H 4.433331 8.166340 9.363968 7.229411 8.159331 39 H 6.778409 9.926545 11.065455 9.500538 10.452920 40 H 7.123324 8.915810 8.841420 9.050099 9.981235 41 H 4.919313 6.875354 6.569943 6.601845 7.521224 42 H 5.274635 6.506246 2.259308 3.352477 3.524229 43 H 4.702387 6.971443 3.832242 2.599076 2.703587 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181977 6.620940 6.150782 0.000000 10 N 15.678305 14.237927 13.681768 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811964 15.410901 12 C 1.322655 2.200078 1.340549 7.194381 14.602492 13 C 3.609829 2.432716 1.452929 4.912323 12.370955 14 C 4.480613 2.871168 2.438412 3.779511 11.382493 15 C 4.923477 3.735785 3.286252 3.585374 10.939910 16 C 5.545449 4.219091 4.204058 3.989418 11.057478 17 C 6.140282 5.177257 5.143602 4.763548 11.238304 18 C 6.414856 5.851352 5.517188 5.014682 11.064733 19 C 5.670207 5.359339 4.752764 4.981056 11.298351 20 C 4.764335 4.266135 3.537181 4.479229 11.388800 21 C 5.778399 4.332121 3.760720 2.408604 9.954178 22 C 7.084275 5.394092 5.047186 1.301525 8.877407 23 C 9.193497 7.256055 7.183716 2.306980 7.768295 24 C 9.300240 7.567238 7.257597 1.376982 6.865846 25 C 10.626938 8.980619 8.586857 2.459327 5.390087 26 C 11.805642 10.039958 9.744842 3.737049 4.831788 27 C 13.039094 11.342127 10.982049 4.876594 3.509242 28 C 13.212406 11.691302 11.193835 5.074558 2.595220 29 C 12.178939 10.804418 10.209460 4.229189 3.510289 30 C 10.852768 9.431027 8.869496 2.845659 4.833025 31 C 14.570673 13.097428 12.564482 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562968 16.160917 33 H 2.150385 3.228120 2.128976 7.341915 14.525068 34 H 5.852804 4.200522 4.460004 4.096945 11.170398 35 H 7.452031 6.933203 6.600108 5.442174 10.772335 36 H 6.027932 4.878736 4.035734 2.571387 9.727515 37 H 10.054184 8.034318 8.076758 3.349824 7.731180 38 H 11.849542 9.953461 9.787606 4.091068 5.633148 39 H 13.949256 12.179285 11.880665 5.839040 3.491192 40 H 12.494381 11.279031 10.588670 4.862112 3.493131 41 H 10.075936 8.806499 8.150521 2.479002 5.649358 42 H 3.933460 3.307651 2.068636 4.962780 12.160883 43 H 4.155125 2.793245 2.085096 5.134225 12.484667 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056597 3.614548 1.517768 0.000000 15 C 4.658305 4.122756 2.692130 1.572102 0.000000 16 C 5.043860 5.040742 3.893795 2.590432 1.479083 17 C 5.771166 5.740947 4.991025 3.827761 2.451105 18 C 6.345599 5.883147 5.310163 4.373756 2.813112 19 C 5.827575 4.972124 4.517281 3.896149 2.435380 20 C 4.883512 3.909777 3.185586 2.686997 1.469433 21 C 5.477258 4.792682 2.598774 1.469023 1.584592 22 C 6.610910 6.176925 3.886068 2.620847 2.680476 23 C 8.506916 8.407922 6.088537 4.794254 4.887765 24 C 8.796812 8.380946 6.046678 4.835977 4.718629 25 C 10.195677 9.652186 7.329805 6.190551 5.946541 26 C 11.283941 10.869275 8.494509 7.334190 7.186344 27 C 12.574847 12.062235 9.703774 8.585240 8.353610 28 C 12.881636 12.172017 9.897543 8.852861 8.474894 29 C 11.949175 11.105965 8.924901 7.939427 7.460863 30 C 10.585371 9.802716 7.597360 6.570188 6.130791 31 C 14.277587 13.508665 11.258747 10.247889 9.829945 32 H 1.080214 3.136533 4.463220 4.873029 5.426490 33 H 3.150503 1.079563 2.876454 4.063509 4.430786 34 H 5.115670 5.456950 4.160554 2.759297 2.219279 35 H 7.404648 6.933222 6.349494 5.375720 3.807098 36 H 5.950306 4.890331 2.756753 2.177706 2.211850 37 H 9.280713 9.331916 7.031404 5.735405 5.865086 38 H 11.217482 10.981410 8.580636 7.388318 7.382923 39 H 13.427804 12.997883 10.609353 9.477101 9.302811 40 H 12.372930 11.386691 9.318706 8.419663 7.841546 41 H 9.908140 8.997567 6.901897 5.948628 5.402214 42 H 4.145741 2.666379 1.086333 2.176649 2.907522 43 H 3.904295 3.175121 1.092950 2.120433 3.562230 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448524 0.000000 19 C 2.775090 2.382841 1.350889 0.000000 20 C 2.440256 2.729899 2.349676 1.336454 0.000000 21 C 2.639522 3.734487 4.059062 3.642754 2.644887 22 C 3.100385 4.137639 4.645992 4.582754 3.860396 23 C 4.748879 5.594397 6.315868 6.620401 6.126062 24 C 4.818080 5.539073 5.952766 6.136338 5.728112 25 C 6.054333 6.589566 6.809363 7.017354 6.771124 26 C 7.169491 7.705175 8.034800 8.338941 8.098548 27 C 8.358120 8.782040 8.976384 9.282965 9.144514 28 C 8.590126 8.895987 8.862636 9.090511 9.059086 29 C 7.693924 7.959106 7.776928 7.902430 7.901682 30 C 6.385727 6.755831 6.674182 6.776273 6.670652 31 C 9.946720 10.176304 10.057386 10.289252 10.331936 32 H 5.571613 6.224279 6.926024 6.563635 5.725627 33 H 5.521512 6.133412 6.029343 4.941055 3.929259 34 H 1.082038 2.111832 3.397736 3.856985 3.429583 35 H 3.307819 2.185029 1.088529 2.160084 3.326908 36 H 3.478730 4.387728 4.375373 3.699587 2.711150 37 H 5.577792 6.368275 7.177180 7.587435 7.136476 38 H 7.268712 7.894824 8.405383 8.762463 8.441850 39 H 9.242543 9.676410 9.941915 10.298953 10.152384 40 H 8.154095 8.316164 7.947352 7.997504 8.091968 41 H 5.794770 6.125692 5.889429 5.866664 5.780938 42 H 4.305708 5.247927 5.271404 4.269427 2.964866 43 H 4.680004 5.878799 6.294715 5.551959 4.220383 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539836 1.475911 0.000000 26 C 6.093607 4.721437 3.029357 2.508522 1.400482 27 C 7.279004 5.973962 4.410655 3.779733 2.421918 28 C 7.450538 6.309413 5.210180 4.270647 2.794868 29 C 6.490754 5.521082 4.950601 3.765181 2.421881 30 C 5.131194 4.136216 3.768391 2.486044 1.399935 31 C 8.828703 7.727474 6.621498 5.706019 4.230254 32 H 6.302770 7.324383 9.050042 9.460065 10.887570 33 H 5.009469 6.461445 8.796806 8.608575 9.784750 34 H 2.960625 3.076416 4.312619 4.685145 6.013842 35 H 4.893750 5.287811 6.708887 6.258339 6.924106 36 H 1.085133 2.128776 4.479196 3.910619 4.947726 37 H 4.931998 3.482963 1.080081 2.211013 2.943517 38 H 6.288627 4.840913 2.738267 2.738073 2.162428 39 H 8.220253 6.865736 5.072242 4.653622 3.404636 40 H 6.951538 6.156803 5.889980 4.632703 3.404676 41 H 4.481566 3.742413 4.034330 2.678142 2.147181 42 H 2.758277 4.153799 6.487366 6.216872 7.367784 43 H 3.078050 4.113092 6.091165 6.147140 7.433744 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918116 13.235187 13.610279 12.727640 11.354138 33 H 11.055582 12.180009 12.174847 11.039737 9.791871 34 H 6.984682 8.246285 8.652099 7.900072 6.573208 35 H 8.103020 8.923492 8.717470 7.641560 6.671454 36 H 6.251243 7.320105 7.320554 6.249419 4.962114 37 H 2.923500 4.253715 5.283554 5.303807 4.304205 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145006 1.083332 42 H 8.610074 9.730550 9.775259 8.706422 7.439653 43 H 8.502336 9.727570 10.008323 9.124587 7.809139 31 32 33 34 35 31 C 0.000000 32 H 15.019095 0.000000 33 H 13.463553 4.165985 0.000000 34 H 10.040085 5.510428 6.080490 0.000000 35 H 9.822366 7.950780 7.025727 4.190722 0.000000 36 H 8.638305 6.873440 4.873698 3.970078 5.143702 37 H 6.623478 9.745316 9.774908 5.015295 7.510526 38 H 4.583317 11.782583 11.261553 6.924107 8.544108 39 H 2.675138 14.051048 13.152225 9.050283 9.876386 40 H 2.676101 13.192916 11.226361 8.483435 7.734992 41 H 4.596811 10.721487 8.920091 6.136660 5.917823 42 H 11.083036 5.194897 2.573191 4.782275 6.256894 43 H 11.371381 4.811151 3.529819 4.757741 7.318242 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589658 2.280478 0.000000 39 H 8.309986 4.707680 2.454499 0.000000 40 H 6.579933 6.321476 4.956013 4.302101 0.000000 41 H 4.182907 4.775447 4.295504 4.955130 2.476303 42 H 2.492791 7.493914 8.823855 10.686068 8.984380 43 H 3.219987 6.969507 8.507354 10.579504 9.580654 41 42 43 41 H 0.000000 42 H 6.645244 0.000000 43 H 7.209424 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251287 0.0642730 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1503633596 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1162375849 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2649. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3229 1119. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1806 1313. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001691 -0.000000341 0.000000145 2 9 -0.000000127 -0.000002587 -0.000000195 3 9 -0.000001311 0.000001132 -0.000000107 4 8 0.000001618 0.000000630 0.000000154 5 1 0.000001755 0.000000603 0.000000205 6 7 0.000000492 0.000001839 0.000000201 7 7 0.000001227 0.000001304 0.000000183 8 7 0.000000572 0.000001844 0.000000203 9 7 -0.000000062 0.000000051 -0.000000059 10 7 -0.000001785 -0.000001403 -0.000000247 11 6 0.000001247 0.000001421 0.000000258 12 6 0.000000053 0.000002112 0.000000017 13 6 0.000000421 0.000001921 0.000000248 14 6 0.000000395 0.000000670 0.000000133 15 6 -0.000000056 0.000000241 0.000000071 16 6 0.000000076 -0.000000924 -0.000000070 17 6 -0.000000523 -0.000001741 -0.000000176 18 6 -0.000001414 -0.000001306 -0.000000182 19 6 -0.000001881 -0.000000697 -0.000000175 20 6 -0.000001421 0.000000249 -0.000000161 21 6 0.000000191 0.000000671 -0.000000030 22 6 0.000000460 0.000000169 0.000000068 23 6 0.000001505 -0.000000701 0.000000067 24 6 0.000000476 -0.000000477 0.000000039 25 6 0.000000040 -0.000000634 -0.000000041 26 6 0.000000557 -0.000000975 -0.000000037 27 6 0.000000104 -0.000001145 -0.000000043 28 6 -0.000000903 -0.000001073 -0.000000192 29 6 -0.000001458 -0.000000698 -0.000000164 30 6 -0.000000980 -0.000000545 -0.000000106 31 6 -0.000001377 -0.000001249 -0.000000230 32 1 0.000001754 0.000001072 0.000000257 33 1 -0.000000661 0.000002510 0.000000145 34 1 0.000000915 -0.000001138 -0.000000001 35 1 -0.000002013 -0.000002098 -0.000000316 36 1 -0.000000521 0.000001129 0.000000058 37 1 0.000002003 -0.000001068 0.000000104 38 1 0.000001357 -0.000001073 0.000000049 39 1 0.000000536 -0.000001422 -0.000000061 40 1 -0.000002250 -0.000000618 -0.000000243 41 1 -0.000001413 -0.000000258 -0.000000149 42 1 -0.000000293 0.000002216 0.000000125 43 1 0.000001008 0.000002390 0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002587 RMS 0.000001010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000039 Search for a local minimum. Step number 65 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 65 DE= -2.50D-11 DEPred=-1.42D-11 R= 1.76D+00 Trust test= 1.76D+00 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00173 0.00229 0.00310 0.00970 0.01106 Eigenvalues --- 0.01221 0.01537 0.01573 0.01584 0.01809 Eigenvalues --- 0.01876 0.01964 0.01987 0.02055 0.02099 Eigenvalues --- 0.02112 0.02144 0.02155 0.02163 0.02197 Eigenvalues --- 0.02212 0.02222 0.02231 0.02252 0.02377 Eigenvalues --- 0.02460 0.02530 0.02552 0.02598 0.02768 Eigenvalues --- 0.02865 0.03388 0.04972 0.05248 0.05461 Eigenvalues --- 0.05610 0.05960 0.06547 0.06754 0.07160 Eigenvalues --- 0.07693 0.08264 0.09165 0.09957 0.12113 Eigenvalues --- 0.13070 0.15093 0.15823 0.15877 0.15959 Eigenvalues --- 0.15996 0.16001 0.16009 0.16019 0.16113 Eigenvalues --- 0.16706 0.17714 0.19407 0.20557 0.20770 Eigenvalues --- 0.22017 0.22514 0.22829 0.22942 0.23806 Eigenvalues --- 0.24007 0.24404 0.24581 0.24689 0.24964 Eigenvalues --- 0.25014 0.25290 0.25519 0.26002 0.27865 Eigenvalues --- 0.29078 0.30066 0.30495 0.30921 0.32372 Eigenvalues --- 0.33213 0.33841 0.34381 0.34767 0.34983 Eigenvalues --- 0.35081 0.35158 0.35253 0.35348 0.35414 Eigenvalues --- 0.35431 0.35442 0.35627 0.35683 0.35770 Eigenvalues --- 0.35989 0.36111 0.36702 0.40496 0.41168 Eigenvalues --- 0.42192 0.42546 0.44429 0.45824 0.46587 Eigenvalues --- 0.46681 0.47934 0.48512 0.49070 0.50428 Eigenvalues --- 0.50605 0.51334 0.51931 0.52571 0.53355 Eigenvalues --- 0.55024 0.56516 0.56813 0.58278 0.60918 Eigenvalues --- 0.64483 0.68495 1.28372 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-2.65750107D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.60841 0.39159 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 -0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 0.00000 -0.00000 2.53717 R4 2.55210 0.00000 -0.00000 0.00000 0.00000 2.55210 R5 1.84804 0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 -0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 -0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 -0.00000 0.00000 0.00000 2.86817 R19 2.05287 0.00000 0.00000 -0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 -0.00000 0.00000 0.00000 2.97084 R22 2.77605 -0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79506 0.00000 0.00000 -0.00000 0.00000 2.79506 R24 2.77683 0.00000 0.00000 -0.00000 -0.00000 2.77682 R25 2.99445 -0.00000 -0.00000 -0.00000 -0.00000 2.99445 R26 2.54457 -0.00000 -0.00000 0.00000 -0.00000 2.54457 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73731 0.00000 0.00000 -0.00000 0.00000 2.73731 R29 2.55281 -0.00000 -0.00000 0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 -0.00000 0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 -0.00000 0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 -0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 0.00000 2.04106 R36 2.78907 0.00000 -0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 0.00000 -0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 -0.00000 -0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 0.00000 -0.00000 0.00000 2.04908 R41 2.64502 -0.00000 -0.00000 0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 -0.00000 0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 -0.00000 0.00000 0.00000 2.64383 R44 2.71249 -0.00000 -0.00000 0.00000 0.00000 2.71249 R45 2.61926 -0.00000 -0.00000 0.00000 0.00000 2.61926 R46 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R47 2.04720 0.00000 0.00000 -0.00000 0.00000 2.04720 A1 1.55395 -0.00000 -0.00000 -0.00000 -0.00000 1.55395 A2 1.86584 0.00000 -0.00000 0.00000 0.00000 1.86584 A3 1.79405 -0.00000 -0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 -0.00000 -0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 0.00000 -0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 -0.00000 0.00000 2.09551 A7 2.27751 0.00000 -0.00000 0.00000 -0.00000 2.27751 A8 1.94977 0.00000 -0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 -0.00000 -0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 -0.00000 -0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 -0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 -0.00000 -0.00000 -0.00000 -0.00000 2.14412 A15 1.92536 0.00000 0.00000 -0.00000 0.00000 1.92536 A16 1.88917 -0.00000 -0.00000 0.00000 -0.00000 1.88917 A17 1.90510 -0.00000 0.00000 -0.00000 0.00000 1.90510 A18 1.96091 0.00000 -0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 -0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 0.00000 -0.00000 0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 0.00000 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3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D1 0.00733 -0.00000 -0.00000 -0.00000 -0.00000 0.00733 D2 3.13356 0.00000 -0.00000 -0.00000 -0.00000 3.13355 D3 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00838 D4 3.12251 -0.00000 -0.00000 -0.00000 -0.00000 3.12251 D5 -0.85004 -0.00000 -0.00000 0.00000 0.00000 -0.85004 D6 1.68447 0.00000 -0.00000 0.00000 0.00000 1.68447 D7 2.90724 0.00000 0.00000 0.00000 0.00000 2.90724 D8 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D9 3.13424 -0.00000 -0.00000 0.00000 0.00000 3.13424 D10 0.00716 0.00000 -0.00000 0.00000 -0.00000 0.00716 D11 -3.13135 -0.00000 0.00000 0.00000 0.00000 -3.13134 D12 -0.00068 0.00000 -0.00000 -0.00000 -0.00000 -0.00068 D13 3.11910 0.00000 0.00000 0.00000 0.00000 3.11910 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13676 -0.00000 0.00000 -0.00000 0.00000 -3.13676 D16 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D17 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13432 D18 -3.12111 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12035 -0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 -0.00000 -0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 -0.00000 0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 -0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00478 -0.00000 -0.00000 0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12459 0.00000 -0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 0.00000 -0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 -0.00000 0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 -0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 -0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 0.00000 0.00000 -0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 -0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 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 0.000015 0.000004 NO Predicted change in Energy=-5.076127D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702858 5.253434 7.299981 2 9 0 -1.095061 8.018754 3.886594 3 9 0 3.921160 9.708291 4.018159 4 8 0 3.114595 5.637902 4.848983 5 1 0 3.291247 5.419317 3.912297 6 7 0 5.238983 7.464282 0.932078 7 7 0 4.373490 6.037465 2.444578 8 7 0 4.968083 7.082788 3.068156 9 7 0 2.058787 7.509276 8.470586 10 7 0 -0.511682 9.399491 15.388706 11 6 0 4.559882 6.315727 1.166700 12 6 0 5.473078 7.920351 2.151347 13 6 0 4.956316 7.167509 4.518565 14 6 0 3.554946 6.926148 5.049157 15 6 0 2.442635 8.032174 4.944385 16 6 0 1.083259 7.559958 4.602626 17 6 0 0.139101 8.436372 4.210715 18 6 0 0.379446 9.855975 4.369407 19 6 0 1.668205 10.259571 4.336081 20 6 0 2.682302 9.397536 4.456966 21 6 0 3.103870 7.548838 6.300882 22 6 0 2.323007 6.880688 7.361968 23 6 0 1.047557 5.474343 8.868860 24 6 0 1.335549 6.724878 9.341060 25 6 0 0.939868 7.282835 10.648895 26 6 0 0.403874 6.470877 11.656260 27 6 0 0.026680 7.010263 12.875435 28 6 0 0.187891 8.381320 13.106363 29 6 0 0.728877 9.202107 12.110875 30 6 0 1.100495 8.651704 10.894284 31 6 0 -0.198992 8.944583 14.368659 32 1 0 4.193077 5.666412 0.385224 33 1 0 5.989567 8.831746 2.412220 34 1 0 0.852069 6.506205 4.686076 35 1 0 -0.453333 10.488399 4.671757 36 1 0 3.744867 8.323853 6.708300 37 1 0 0.485838 4.683662 9.344118 38 1 0 0.287493 5.404403 11.498597 39 1 0 -0.386095 6.374508 13.650280 40 1 0 0.854333 10.263541 12.292033 41 1 0 1.519938 9.281015 10.118628 42 1 0 5.344813 8.140569 4.805519 43 1 0 5.602127 6.386927 4.928638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208316 0.000000 3 F 5.961290 5.294745 0.000000 4 O 2.854507 4.931110 4.231889 0.000000 5 H 3.745251 5.098767 4.336277 0.977940 0.000000 6 N 7.611979 7.011184 4.036846 4.815686 4.105759 7 N 5.596599 5.992492 4.019419 2.743288 1.925501 8 N 5.649476 6.189312 2.981916 2.948636 2.508284 9 N 2.566286 5.587425 5.303603 4.211030 5.163805 10 N 9.355290 11.599369 12.207981 11.763724 12.728394 11 C 6.848956 6.502038 4.477530 4.013416 3.154567 12 C 6.916317 6.794204 3.014990 4.248442 3.757194 13 C 4.688811 6.143547 2.788822 2.416777 2.489215 14 C 3.360717 4.916086 2.989546 1.376066 1.905919 15 C 3.717190 3.692478 2.419360 2.488608 2.934684 16 C 3.602733 2.338434 3.607024 2.807368 3.151841 17 C 4.703191 1.342615 3.994851 4.134294 4.373522 18 C 5.614541 2.404717 3.562152 5.050067 5.326487 19 C 5.817845 3.585937 2.341109 4.869799 5.122686 20 C 5.120121 4.061383 1.350515 3.804656 4.061244 21 C 2.868783 4.866275 3.246849 2.399959 3.205513 22 C 1.742523 5.005658 4.661598 2.913112 3.869538 23 C 1.714526 5.990644 7.050759 4.523141 5.441019 24 C 2.542846 6.110089 6.627173 4.952301 5.916140 25 C 3.989467 7.100087 7.664046 6.408918 7.374513 26 C 4.706027 8.062906 9.010701 7.374339 8.331366 27 C 6.081258 9.114528 10.044783 8.708761 9.670902 28 C 6.767042 9.315663 9.914313 9.180210 10.145695 29 C 6.299632 8.506814 8.714295 8.433877 9.385730 30 C 4.982980 7.370809 7.506905 7.048778 7.999741 31 C 8.198037 10.560956 11.166545 10.608403 11.573451 32 H 7.361088 6.764429 5.441410 4.592285 3.648917 33 H 7.420944 7.281942 2.761463 4.940032 4.601721 34 H 3.020890 2.591967 4.485397 2.428891 2.780224 35 H 6.241922 2.669728 4.491319 6.024022 6.347775 36 H 3.734617 5.610705 3.030612 3.326956 4.057060 37 H 2.446277 6.588372 8.087903 5.294070 6.157612 38 H 4.433331 8.166326 9.363971 7.229412 8.159333 39 H 6.778409 9.926518 11.065456 9.500540 10.452921 40 H 7.123324 8.915751 8.841420 9.050100 9.981233 41 H 4.919313 6.875302 6.569943 6.601845 7.521222 42 H 5.274631 6.506246 2.259309 3.352477 3.524229 43 H 4.702380 6.971445 3.832243 2.599077 2.703588 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181978 6.620940 6.150784 0.000000 10 N 15.678306 14.237927 13.681772 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811964 15.410900 12 C 1.322655 2.200078 1.340549 7.194383 14.602496 13 C 3.609829 2.432716 1.452929 4.912326 12.370962 14 C 4.480614 2.871167 2.438412 3.779511 11.382494 15 C 4.923481 3.735786 3.286253 3.585367 10.939900 16 C 5.545458 4.219096 4.204063 3.989403 11.057453 17 C 6.140294 5.177262 5.143608 4.763529 11.238266 18 C 6.414867 5.851357 5.517193 5.014664 11.064694 19 C 5.670214 5.359341 4.752766 4.981045 11.298326 20 C 4.764338 4.266134 3.537181 4.479224 11.388788 21 C 5.778401 4.332120 3.760719 2.408605 9.954179 22 C 7.084277 5.394092 5.047186 1.301525 8.877407 23 C 9.193498 7.256054 7.183716 2.306981 7.768295 24 C 9.300242 7.567238 7.257598 1.376982 6.865846 25 C 10.626940 8.980619 8.586859 2.459327 5.390087 26 C 11.805643 10.039959 9.744843 3.737048 4.831788 27 C 13.039095 11.342127 10.982050 4.876594 3.509242 28 C 13.212407 11.691302 11.193838 5.074558 2.595220 29 C 12.178940 10.804418 10.209463 4.229189 3.510289 30 C 10.852769 9.431027 8.869499 2.845660 4.833025 31 C 14.570674 13.097428 12.564485 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562968 16.160913 33 H 2.150385 3.228120 2.128976 7.341917 14.525074 34 H 5.852813 4.200527 4.460009 4.096930 11.170372 35 H 7.452042 6.933207 6.600112 5.442153 10.772286 36 H 6.027934 4.878736 4.035734 2.571391 9.727521 37 H 10.054185 8.034318 8.076758 3.349824 7.731179 38 H 11.849543 9.953461 9.787606 4.091067 5.633148 39 H 13.949257 12.179286 11.880666 5.839040 3.491191 40 H 12.494381 11.279031 10.588674 4.862113 3.493132 41 H 10.075937 8.806498 8.150525 2.479004 5.649358 42 H 3.933460 3.307651 2.068636 4.962783 12.160891 43 H 4.155124 2.793246 2.085096 5.134230 12.484680 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056597 3.614550 1.517768 0.000000 15 C 4.658307 4.122760 2.692130 1.572102 0.000000 16 C 5.043867 5.040750 3.893796 2.590432 1.479084 17 C 5.771176 5.740957 4.991027 3.827762 2.451105 18 C 6.345607 5.883155 5.310164 4.373756 2.813112 19 C 5.827579 4.972129 4.517281 3.896149 2.435379 20 C 4.883513 3.909780 3.185586 2.686998 1.469432 21 C 5.477259 4.792683 2.598773 1.469023 1.584592 22 C 6.610911 6.176926 3.886068 2.620847 2.680474 23 C 8.506916 8.407923 6.088536 4.794254 4.887765 24 C 8.796812 8.380947 6.046680 4.835977 4.718625 25 C 10.195677 9.652189 7.329809 6.190552 5.946533 26 C 11.283942 10.869277 8.494510 7.334190 7.186339 27 C 12.574847 12.062237 9.703778 8.585241 8.353604 28 C 12.881635 12.172020 9.897549 8.852861 8.474884 29 C 11.949174 11.105968 8.924909 7.939428 7.460851 30 C 10.585369 9.802719 7.597367 6.570189 6.130780 31 C 14.277586 13.508669 11.258753 10.247890 9.829935 32 H 1.080214 3.136533 4.463220 4.873029 5.426493 33 H 3.150503 1.079563 2.876453 4.063510 4.430790 34 H 5.115678 5.456957 4.160555 2.759297 2.219279 35 H 7.404656 6.933230 6.349495 5.375719 3.807098 36 H 5.950307 4.890332 2.756752 2.177706 2.211851 37 H 9.280713 9.331917 7.031403 5.735404 5.865086 38 H 11.217483 10.981410 8.580635 7.388318 7.382921 39 H 13.427804 12.997885 10.609356 9.477101 9.302806 40 H 12.372928 11.386696 9.318716 8.419664 7.841533 41 H 9.908138 8.997571 6.901906 5.948629 5.402200 42 H 4.145741 2.666379 1.086333 2.176649 2.907520 43 H 3.904295 3.175120 1.092950 2.120433 3.562230 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448524 0.000000 19 C 2.775089 2.382841 1.350889 0.000000 20 C 2.440256 2.729899 2.349676 1.336454 0.000000 21 C 2.639520 3.734485 4.059060 3.642753 2.644888 22 C 3.100380 4.137632 4.645986 4.582751 3.860396 23 C 4.748875 5.594392 6.315865 6.620400 6.126063 24 C 4.818067 5.539056 5.952751 6.136329 5.728109 25 C 6.054315 6.589541 6.809339 7.017340 6.771117 26 C 7.169478 7.705155 8.034782 8.338930 8.098544 27 C 8.358104 8.782016 8.976360 9.282950 9.144508 28 C 8.590103 8.895952 8.862601 9.090490 9.059076 29 C 7.693897 7.959065 7.776887 7.902404 7.901670 30 C 6.385701 6.755794 6.674145 6.776249 6.670641 31 C 9.946696 10.176267 10.057349 10.289229 10.331925 32 H 5.571621 6.224290 6.926033 6.563639 5.725627 33 H 5.521519 6.133422 6.029352 4.941062 3.929263 34 H 1.082038 2.111833 3.397736 3.856984 3.429582 35 H 3.307819 2.185029 1.088529 2.160084 3.326909 36 H 3.478729 4.387726 4.375372 3.699588 2.711152 37 H 5.577789 6.368272 7.177178 7.587436 7.136478 38 H 7.268706 7.894814 8.405374 8.762457 8.441848 39 H 9.242529 9.676390 9.941895 10.298940 10.152379 40 H 8.154063 8.316117 7.947303 7.997472 8.091953 41 H 5.794739 6.125648 5.889384 5.866634 5.780924 42 H 4.305707 5.247927 5.271403 4.269425 2.964865 43 H 4.680006 5.878801 6.294715 5.551958 4.220382 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539836 1.475911 0.000000 26 C 6.093607 4.721436 3.029358 2.508522 1.400482 27 C 7.279004 5.973962 4.410656 3.779733 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490755 5.521082 4.950600 3.765181 2.421881 30 C 5.131195 4.136217 3.768390 2.486044 1.399935 31 C 8.828704 7.727474 6.621498 5.706019 4.230254 32 H 6.302770 7.324383 9.050042 9.460065 10.887568 33 H 5.009470 6.461447 8.796807 8.608577 9.784754 34 H 2.960623 3.076410 4.312614 4.685131 6.013824 35 H 4.893747 5.287805 6.708882 6.258321 6.924077 36 H 1.085133 2.128777 4.479196 3.910621 4.947729 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288626 4.840913 2.738267 2.738072 2.162428 39 H 8.220253 6.865735 5.072242 4.653622 3.404636 40 H 6.951540 6.156803 5.889980 4.632703 3.404676 41 H 4.481568 3.742413 4.034329 2.678142 2.147181 42 H 2.758275 4.153799 6.487365 6.216874 7.367788 43 H 3.078049 4.113092 6.091163 6.147144 7.433752 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918115 13.235187 13.610276 12.727636 11.354135 33 H 11.055584 12.180011 12.174852 11.039743 9.791877 34 H 6.984669 8.246268 8.652076 7.900045 6.573183 35 H 8.102998 8.923462 8.717427 7.641508 6.671407 36 H 6.251245 7.320108 7.320559 6.249427 4.962122 37 H 2.923501 4.253716 5.283553 5.303806 4.304204 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145006 1.083332 42 H 8.610076 9.730554 9.775266 8.706432 7.439661 43 H 8.502340 9.727576 10.008334 9.124601 7.809152 31 32 33 34 35 31 C 0.000000 32 H 15.019092 0.000000 33 H 13.463559 4.165985 0.000000 34 H 10.040061 5.510437 6.080497 0.000000 35 H 9.822320 7.950789 7.025736 4.190722 0.000000 36 H 8.638311 6.873440 4.873699 3.970077 5.143700 37 H 6.623477 9.745317 9.774909 5.015291 7.510524 38 H 4.583317 11.782585 11.261553 6.924100 8.544097 39 H 2.675138 14.051048 13.152227 9.050268 9.876361 40 H 2.676101 13.192911 11.226369 8.483405 7.734931 41 H 4.596811 10.721482 8.920098 6.136631 5.917768 42 H 11.083044 5.194897 2.573191 4.782275 6.256892 43 H 11.371393 4.811151 3.529817 4.757742 7.318242 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589656 2.280480 0.000000 39 H 8.309987 4.707681 2.454499 0.000000 40 H 6.579942 6.321474 4.956013 4.302101 0.000000 41 H 4.182918 4.775445 4.295504 4.955130 2.476303 42 H 2.492789 7.493912 8.823853 10.686070 8.984392 43 H 3.219984 6.969504 8.507353 10.579509 9.580672 41 42 43 41 H 0.000000 42 H 6.645255 0.000000 43 H 7.209439 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251292 0.0642731 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1507406566 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1166148738 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000005 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3252 241. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3252 241. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001662 -0.000000272 0.000000104 2 9 -0.000000233 -0.000002613 -0.000000230 3 9 -0.000001425 0.000001116 -0.000000063 4 8 0.000001570 0.000000595 0.000000171 5 1 0.000001756 0.000000611 0.000000202 6 7 0.000000468 0.000001841 0.000000156 7 7 0.000001336 0.000001390 0.000000246 8 7 0.000000560 0.000001828 0.000000170 9 7 0.000000052 -0.000000016 -0.000000056 10 7 -0.000001763 -0.000001394 -0.000000189 11 6 0.000001247 0.000001353 0.000000195 12 6 0.000000002 0.000002105 0.000000194 13 6 0.000000439 0.000001917 0.000000152 14 6 0.000000510 0.000000874 0.000000137 15 6 -0.000000343 0.000000060 0.000000002 16 6 0.000000178 -0.000000914 -0.000000046 17 6 -0.000000309 -0.000001747 -0.000000140 18 6 -0.000001686 -0.000001477 -0.000000278 19 6 -0.000001865 -0.000000406 -0.000000240 20 6 -0.000001026 0.000000073 0.000000004 21 6 0.000000078 0.000000669 0.000000061 22 6 0.000000479 0.000000196 0.000000062 23 6 0.000001433 -0.000000721 0.000000076 24 6 0.000000504 -0.000000431 0.000000020 25 6 0.000000022 -0.000000663 -0.000000044 26 6 0.000000510 -0.000000979 -0.000000002 27 6 0.000000091 -0.000001069 -0.000000061 28 6 -0.000000914 -0.000000997 -0.000000076 29 6 -0.000001455 -0.000000777 -0.000000064 30 6 -0.000000959 -0.000000490 -0.000000094 31 6 -0.000001336 -0.000001339 -0.000000462 32 1 0.000001761 0.000001055 0.000000230 33 1 -0.000000676 0.000002507 0.000000115 34 1 0.000000926 -0.000001049 -0.000000012 35 1 -0.000001993 -0.000002075 -0.000000318 36 1 -0.000000531 0.000001134 0.000000035 37 1 0.000001996 -0.000001083 0.000000109 38 1 0.000001310 -0.000001072 0.000000023 39 1 0.000000509 -0.000001423 -0.000000087 40 1 -0.000002195 -0.000000639 -0.000000241 41 1 -0.000001377 -0.000000266 -0.000000144 42 1 -0.000000298 0.000002188 0.000000129 43 1 0.000000984 0.000002401 0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002613 RMS 0.000001007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000072 Search for a local minimum. Step number 66 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 66 DE= 4.77D-11 DEPred=-5.08D-12 R=-9.41D+00 Trust test=-9.41D+00 RLast= 3.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00133 0.00186 0.00345 0.00947 0.01105 Eigenvalues --- 0.01253 0.01535 0.01568 0.01586 0.01809 Eigenvalues --- 0.01875 0.01962 0.01997 0.02057 0.02100 Eigenvalues --- 0.02106 0.02146 0.02156 0.02163 0.02197 Eigenvalues --- 0.02213 0.02221 0.02229 0.02253 0.02386 Eigenvalues --- 0.02453 0.02524 0.02543 0.02605 0.02746 Eigenvalues --- 0.02888 0.03389 0.05022 0.05247 0.05476 Eigenvalues --- 0.05691 0.06018 0.06577 0.06878 0.07189 Eigenvalues --- 0.07700 0.08269 0.09199 0.10141 0.12146 Eigenvalues --- 0.13048 0.15191 0.15842 0.15907 0.15969 Eigenvalues --- 0.15996 0.16001 0.16008 0.16026 0.16117 Eigenvalues --- 0.16771 0.17780 0.19416 0.20532 0.20788 Eigenvalues --- 0.22020 0.22667 0.22864 0.22956 0.23812 Eigenvalues --- 0.24000 0.24398 0.24573 0.24753 0.24960 Eigenvalues --- 0.25016 0.25276 0.25526 0.26003 0.27847 Eigenvalues --- 0.29119 0.30198 0.30516 0.31088 0.32358 Eigenvalues --- 0.33237 0.33793 0.34426 0.34773 0.34989 Eigenvalues --- 0.35100 0.35170 0.35254 0.35348 0.35415 Eigenvalues --- 0.35435 0.35456 0.35621 0.35674 0.35773 Eigenvalues --- 0.35989 0.36113 0.36814 0.40598 0.41180 Eigenvalues --- 0.42213 0.42547 0.44261 0.45824 0.46604 Eigenvalues --- 0.46721 0.47945 0.48457 0.49099 0.50438 Eigenvalues --- 0.50812 0.51380 0.52044 0.52571 0.53364 Eigenvalues --- 0.54970 0.56527 0.56796 0.58305 0.60882 Eigenvalues --- 0.64490 0.68425 1.28480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.34177924D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.20497 0.79503 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.29289 -0.00000 -0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 -0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 0.00000 -0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 -0.00000 -0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 -0.00000 0.00000 -0.00000 0.00000 2.45953 R14 2.60212 -0.00000 -0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 -0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 -0.00000 -0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 -0.00000 -0.00001 -0.00001 2.97084 R22 2.77605 -0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 -0.00000 -0.00000 0.00000 0.00000 2.79506 R24 2.77682 -0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99445 0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 -0.00000 0.00000 -0.00000 -0.00000 2.54457 R27 2.04476 -0.00000 -0.00000 0.00000 -0.00000 2.04476 R28 2.73731 -0.00000 -0.00000 0.00000 0.00000 2.73732 R29 2.55281 0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 -0.00000 -0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 0.00000 -0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 0.00000 -0.00000 0.00000 -0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 -0.00000 -0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 -0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 -0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 0.00000 -0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86584 0.00000 -0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 -0.00000 0.00000 -0.00000 0.00000 1.79405 A4 1.79344 0.00000 0.00000 -0.00000 0.00000 1.79344 A5 1.90991 0.00000 -0.00000 0.00000 -0.00000 1.90991 A6 2.09551 -0.00000 -0.00000 0.00000 0.00000 2.09551 A7 2.27751 0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 0.00000 0.00000 0.00000 0.00000 1.94977 A9 2.00075 -0.00000 -0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 0.00000 0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 0.00000 -0.00000 0.00000 -0.00000 1.92659 A13 2.21247 -0.00000 -0.00000 0.00000 -0.00000 2.21247 A14 2.14412 0.00000 0.00000 -0.00000 0.00000 2.14412 A15 1.92536 0.00000 -0.00000 0.00000 0.00000 1.92537 A16 1.88917 -0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90510 -0.00000 -0.00000 0.00000 0.00000 1.90511 A18 1.96091 -0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 -0.00000 -0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.763825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702838 5.253444 7.299974 2 9 0 -1.095072 8.018730 3.886584 3 9 0 3.921136 9.708290 4.018128 4 8 0 3.114600 5.637903 4.848987 5 1 0 3.291249 5.419320 3.912300 6 7 0 5.239022 7.464276 0.932087 7 7 0 4.373489 6.037478 2.444582 8 7 0 4.968090 7.082795 3.068163 9 7 0 2.058781 7.509280 8.470584 10 7 0 -0.511652 9.399485 15.388721 11 6 0 4.559901 6.315733 1.166705 12 6 0 5.473109 7.920347 2.151356 13 6 0 4.956313 7.167521 4.518572 14 6 0 3.554941 6.926154 5.049156 15 6 0 2.442625 8.032169 4.944373 16 6 0 1.083252 7.559945 4.602612 17 6 0 0.139087 8.436355 4.210706 18 6 0 0.379424 9.855959 4.369404 19 6 0 1.668181 10.259559 4.336073 20 6 0 2.682284 9.397532 4.456950 21 6 0 3.103856 7.548846 6.300878 22 6 0 2.322995 6.880695 7.361964 23 6 0 1.047542 5.474351 8.868854 24 6 0 1.335541 6.724883 9.341058 25 6 0 0.939868 7.282838 10.648897 26 6 0 0.403853 6.470883 11.656253 27 6 0 0.026667 7.010267 12.875431 28 6 0 0.187906 8.381318 13.106371 29 6 0 0.728913 9.202102 12.110891 30 6 0 1.100522 8.651701 10.894297 31 6 0 -0.198969 8.944580 14.368670 32 1 0 4.193096 5.666420 0.385227 33 1 0 5.989609 8.831735 2.412232 34 1 0 0.852069 6.506190 4.686057 35 1 0 -0.453356 10.488377 4.671763 36 1 0 3.744845 8.323867 6.708295 37 1 0 0.485822 4.683670 9.344112 38 1 0 0.287449 5.404413 11.498581 39 1 0 -0.386124 6.374514 13.650270 40 1 0 0.854390 10.263532 12.292058 41 1 0 1.519980 9.281010 10.118647 42 1 0 5.344803 8.140585 4.805524 43 1 0 5.602127 6.386944 4.928651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208295 0.000000 3 F 5.961293 5.294739 0.000000 4 O 2.854508 4.931116 4.231888 0.000000 5 H 3.745250 5.098765 4.336268 0.977940 0.000000 6 N 7.611988 7.011221 4.036839 4.815695 4.105769 7 N 5.596598 5.992487 4.019395 2.743287 1.925502 8 N 5.649480 6.189324 2.981908 2.948639 2.508289 9 N 2.566286 5.587431 5.303619 4.211030 5.163804 10 N 9.355290 11.599397 12.208003 11.763723 12.728393 11 C 6.848960 6.502051 4.477508 4.013421 3.154572 12 C 6.916327 6.794240 3.014995 4.248450 3.757203 13 C 4.688815 6.143552 2.788825 2.416777 2.489219 14 C 3.360719 4.916088 2.989548 1.376067 1.905919 15 C 3.717183 3.692479 2.419361 2.488606 2.934676 16 C 3.602721 2.338434 3.607020 2.807369 3.151834 17 C 4.703171 1.342615 3.994847 4.134298 4.373519 18 C 5.614518 2.404717 3.562152 5.050068 5.326485 19 C 5.817826 3.585934 2.341109 4.869797 5.122680 20 C 5.120114 4.061383 1.350514 3.804655 4.061238 21 C 2.868783 4.866272 3.246859 2.399960 3.205511 22 C 1.742523 5.005654 4.661608 2.913112 3.869537 23 C 1.714526 5.990632 7.050768 4.523142 5.441018 24 C 2.542846 6.110091 6.627187 4.952301 5.916139 25 C 3.989467 7.100098 7.664064 6.408918 7.374512 26 C 4.706027 8.062901 9.010718 7.374339 8.331365 27 C 6.081258 9.114531 10.044801 8.708761 9.670901 28 C 6.767043 9.315684 9.914334 9.180210 10.145694 29 C 6.299632 8.506851 8.714318 8.433877 9.385729 30 C 4.982981 7.370843 7.506926 7.048777 7.999741 31 C 8.198038 10.560981 11.166568 10.608403 11.573450 32 H 7.361090 6.764436 5.441383 4.592289 3.648922 33 H 7.420956 7.281991 2.761491 4.940042 4.601731 34 H 3.020885 2.591967 4.485392 2.428892 2.780213 35 H 6.241890 2.669731 4.491319 6.024021 6.347771 36 H 3.734619 5.610700 3.030628 3.326956 4.057060 37 H 2.446277 6.588357 8.087910 5.294070 6.157611 38 H 4.433331 8.166304 9.363985 7.229413 8.159332 39 H 6.778409 9.926511 11.065474 9.500540 10.452920 40 H 7.123324 8.915802 8.841444 9.050099 9.981233 41 H 4.919313 6.875351 6.569965 6.601845 7.521222 42 H 5.274635 6.506250 2.259319 3.352478 3.524232 43 H 4.702387 6.971449 3.832248 2.599076 2.703595 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181987 6.620935 6.150783 0.000000 10 N 15.678314 14.237922 13.681768 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410902 12 C 1.322655 2.200078 1.340549 7.194390 14.602500 13 C 3.609829 2.432717 1.452929 4.912321 12.370951 14 C 4.480620 2.871162 2.438413 3.779511 11.382493 15 C 4.923493 3.735771 3.286252 3.585375 10.939913 16 C 5.545478 4.219083 4.204066 3.989416 11.057476 17 C 6.140327 5.177255 5.143618 4.763534 11.238287 18 C 6.414904 5.851350 5.517203 5.014661 11.064706 19 C 5.670241 5.359329 4.752771 4.981043 11.298336 20 C 4.764352 4.266118 3.537181 4.479231 11.388803 21 C 5.778408 4.332115 3.760720 2.408604 9.954177 22 C 7.084285 5.394088 5.047187 1.301525 8.877407 23 C 9.193508 7.256053 7.183718 2.306980 7.768296 24 C 9.300251 7.567234 7.257598 1.376982 6.865846 25 C 10.626949 8.980615 8.586857 2.459327 5.390087 26 C 11.805652 10.039957 9.744844 3.737050 4.831788 27 C 13.039104 11.342124 10.982050 4.876595 3.509242 28 C 13.212416 11.691297 11.193835 5.074558 2.595220 29 C 12.178949 10.804412 10.209458 4.229188 3.510288 30 C 10.852778 9.431021 8.869494 2.845658 4.833025 31 C 14.570683 13.097422 12.564481 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562969 16.160917 33 H 2.150385 3.228120 2.128976 7.341930 14.525081 34 H 5.852826 4.200511 4.460009 4.096949 11.170403 35 H 7.452082 6.933201 6.600121 5.442141 10.772291 36 H 6.027939 4.878731 4.035734 2.571386 9.727513 37 H 10.054195 8.034317 8.076760 3.349824 7.731181 38 H 11.849553 9.953461 9.787611 4.091069 5.633148 39 H 13.949267 12.179284 11.880668 5.839041 3.491192 40 H 12.494389 11.279023 10.588666 4.862110 3.493131 41 H 10.075945 8.806491 8.150517 2.479000 5.649358 42 H 3.933459 3.307651 2.068636 4.962777 12.160878 43 H 4.155119 2.793255 2.085096 5.134221 12.484660 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056598 3.614558 1.517768 0.000000 15 C 4.658304 4.122776 2.692128 1.572100 0.000000 16 C 5.043869 5.040773 3.893798 2.590433 1.479085 17 C 5.771185 5.740991 4.991031 3.827763 2.451106 18 C 6.345619 5.883193 5.310167 4.373755 2.813112 19 C 5.827582 4.972161 4.517281 3.896145 2.435377 20 C 4.883508 3.909801 3.185586 2.686996 1.469433 21 C 5.477259 4.792692 2.598773 1.469024 1.584592 22 C 6.610913 6.176935 3.886066 2.620847 2.680475 23 C 8.506920 8.407932 6.088536 4.794255 4.887764 24 C 8.796815 8.380956 6.046676 4.835977 4.718630 25 C 10.195680 9.652196 7.329803 6.190552 5.946542 26 C 11.283946 10.869285 8.494509 7.334191 7.186344 27 C 12.574850 12.062245 9.703774 8.585242 8.353611 28 C 12.881639 12.172026 9.897540 8.852861 8.474896 29 C 11.949177 11.105973 8.924895 7.939426 7.460867 30 C 10.585372 9.802724 7.597354 6.570187 6.130795 31 C 14.277589 13.508674 11.258743 10.247889 9.829948 32 H 1.080213 3.136533 4.463221 4.873028 5.426485 33 H 3.150503 1.079563 2.876452 4.063522 4.430817 34 H 5.115675 5.456973 4.160556 2.759299 2.219280 35 H 7.404671 6.933269 6.349494 5.375714 3.807096 36 H 5.950306 4.890339 2.756752 2.177707 2.211851 37 H 9.280718 9.331926 7.031404 5.735405 5.865085 38 H 11.217487 10.981421 8.580639 7.388321 7.382921 39 H 13.427808 12.997893 10.609355 9.477102 9.302810 40 H 12.372930 11.386698 9.318698 8.419661 7.841552 41 H 9.908141 8.997574 6.901888 5.948626 5.402220 42 H 4.145740 2.666378 1.086333 2.176649 2.907520 43 H 3.904298 3.175112 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639521 3.734480 4.059050 3.642744 2.644888 22 C 3.100382 4.137627 4.645975 4.582741 3.860397 23 C 4.748874 5.594381 6.315847 6.620386 6.126061 24 C 4.818076 5.539057 5.952743 6.136323 5.728114 25 C 6.054330 6.589548 6.809338 7.017339 6.771126 26 C 7.169484 7.705151 8.034769 8.338922 8.098549 27 C 8.358113 8.782017 8.976352 9.282947 9.144515 28 C 8.590124 8.895969 8.862609 9.090496 9.059089 29 C 7.693926 7.959095 7.776908 7.902419 7.901688 30 C 6.385729 6.755821 6.674163 6.776263 6.670657 31 C 9.946718 10.176286 10.057359 10.289238 10.331939 32 H 5.571615 6.224293 6.926038 6.563636 5.725616 33 H 5.521553 6.133469 6.029406 4.941112 3.929300 34 H 1.082038 2.111832 3.397737 3.856981 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478729 4.387721 4.375360 3.699577 2.711152 37 H 5.577786 6.368258 7.177159 7.587421 7.136476 38 H 7.268701 7.894796 8.405349 8.762442 8.441849 39 H 9.242534 9.676384 9.941881 10.298932 10.152384 40 H 8.154100 8.316158 7.947336 7.997497 8.091975 41 H 5.794777 6.125690 5.889417 5.866658 5.780946 42 H 4.305709 5.247930 5.271404 4.269425 2.964866 43 H 4.680007 5.878804 6.294716 5.551957 4.220382 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539836 1.475911 0.000000 26 C 6.093609 4.721437 3.029357 2.508523 1.400482 27 C 7.279005 5.973963 4.410655 3.779734 2.421918 28 C 7.450538 6.309413 5.210180 4.270647 2.794868 29 C 6.490752 5.521082 4.950602 3.765181 2.421881 30 C 5.131192 4.136216 3.768392 2.486044 1.399935 31 C 8.828703 7.727474 6.621499 5.706019 4.230254 32 H 6.302769 7.324384 9.050046 9.460067 10.887572 33 H 5.009485 6.461460 8.796819 8.608589 9.784765 34 H 2.960628 3.076419 4.312621 4.685148 6.013847 35 H 4.893732 5.287785 6.708854 6.258303 6.924065 36 H 1.085133 2.128776 4.479196 3.910619 4.947725 37 H 4.931998 3.482963 1.080081 2.211013 2.943517 38 H 6.288630 4.840915 2.738265 2.738073 2.162428 39 H 8.220255 6.865737 5.072241 4.653622 3.404636 40 H 6.951536 6.156802 5.889981 4.632703 3.404676 41 H 4.481564 3.742411 4.034331 2.678142 2.147181 42 H 2.758275 4.153797 6.487365 6.216869 7.367781 43 H 3.078048 4.113089 6.091163 6.147137 7.433740 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918118 13.235190 13.610280 12.727640 11.354139 33 H 11.055597 12.180023 12.174861 11.039751 9.791885 34 H 6.984682 8.246286 8.652104 7.900081 6.573218 35 H 8.102973 8.923443 8.717426 7.641524 6.671420 36 H 6.251245 7.320106 7.320553 6.249415 4.962109 37 H 2.923499 4.253715 5.283555 5.303809 4.304207 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610074 9.730549 9.775255 8.706415 7.439645 43 H 8.502336 9.727568 10.008317 9.124577 7.809129 31 32 33 34 35 31 C 0.000000 32 H 15.019096 0.000000 33 H 13.463567 4.165985 0.000000 34 H 10.040091 5.510427 6.080522 0.000000 35 H 9.822323 7.950798 7.025791 4.190722 0.000000 36 H 8.638304 6.873438 4.873711 3.970081 5.143681 37 H 6.623479 9.745321 9.774920 5.015296 7.510494 38 H 4.583317 11.782587 11.261568 6.924103 8.544058 39 H 2.675138 14.051050 13.152240 9.050281 9.876334 40 H 2.676101 13.192915 11.226374 8.483447 7.734962 41 H 4.596810 10.721486 8.920104 6.136674 5.917798 42 H 11.083031 5.194896 2.573191 4.782277 6.256890 43 H 11.371374 4.811157 3.529803 4.757743 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589662 2.280474 0.000000 39 H 8.309988 4.707679 2.454498 0.000000 40 H 6.579926 6.321478 4.956013 4.302101 0.000000 41 H 4.182899 4.775449 4.295504 4.955130 2.476303 42 H 2.492789 7.493913 8.823859 10.686069 8.984370 43 H 3.219984 6.969505 8.507358 10.579506 9.580641 41 42 43 41 H 0.000000 42 H 6.645232 0.000000 43 H 7.209409 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251287 0.0642730 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1503378475 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1162120735 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000008 -0.000013 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2635 647. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1955 1832. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001690 -0.000000416 0.000000178 2 9 -0.000000077 -0.000002584 -0.000000168 3 9 -0.000001338 0.000001111 -0.000000015 4 8 0.000001542 0.000000629 0.000000073 5 1 0.000001770 0.000000600 0.000000271 6 7 0.000000279 0.000002004 0.000000070 7 7 0.000001580 0.000001241 0.000000192 8 7 0.000000588 0.000001846 0.000000208 9 7 -0.000000160 0.000000087 0.000000028 10 7 -0.000001793 -0.000001426 -0.000000321 11 6 0.000001185 0.000001316 0.000000324 12 6 -0.000000045 0.000002088 0.000000197 13 6 0.000000497 0.000001957 0.000000091 14 6 0.000000518 0.000000500 0.000000090 15 6 -0.000000116 0.000000439 -0.000000090 16 6 0.000000153 -0.000000997 0.000000042 17 6 -0.000000710 -0.000001579 -0.000000191 18 6 -0.000001501 -0.000001609 -0.000000245 19 6 -0.000001624 -0.000000429 -0.000000228 20 6 -0.000001466 0.000000168 -0.000000107 21 6 0.000000249 0.000000624 0.000000012 22 6 0.000000423 0.000000143 0.000000099 23 6 0.000001530 -0.000000641 0.000000060 24 6 0.000000493 -0.000000482 0.000000016 25 6 0.000000047 -0.000000634 -0.000000035 26 6 0.000000664 -0.000000989 -0.000000110 27 6 0.000000135 -0.000001323 -0.000000035 28 6 -0.000000891 -0.000001131 -0.000000303 29 6 -0.000001468 -0.000000551 -0.000000313 30 6 -0.000001018 -0.000000628 -0.000000180 31 6 -0.000001459 -0.000001103 0.000000108 32 1 0.000001754 0.000001066 0.000000228 33 1 -0.000000715 0.000002564 0.000000151 34 1 0.000000906 -0.000001154 0.000000034 35 1 -0.000002038 -0.000002058 -0.000000378 36 1 -0.000000490 0.000001151 0.000000056 37 1 0.000002030 -0.000001058 0.000000084 38 1 0.000001412 -0.000001059 0.000000089 39 1 0.000000574 -0.000001437 -0.000000016 40 1 -0.000002312 -0.000000587 -0.000000251 41 1 -0.000001467 -0.000000247 -0.000000149 42 1 -0.000000316 0.000002202 0.000000137 43 1 0.000000986 0.000002384 0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002584 RMS 0.000001020 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 0.000000103 Search for a local minimum. Step number 67 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 67 DE= -1.05D-11 DEPred=-2.76D-11 R= 3.78D-01 Trust test= 3.78D-01 RLast= 9.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00176 0.00271 0.00439 0.00935 0.01105 Eigenvalues --- 0.01231 0.01529 0.01551 0.01588 0.01811 Eigenvalues --- 0.01876 0.01948 0.01967 0.02044 0.02099 Eigenvalues --- 0.02109 0.02140 0.02155 0.02163 0.02198 Eigenvalues --- 0.02212 0.02221 0.02234 0.02249 0.02376 Eigenvalues --- 0.02459 0.02526 0.02541 0.02596 0.02754 Eigenvalues --- 0.02828 0.03398 0.04918 0.05227 0.05481 Eigenvalues --- 0.05591 0.05923 0.06540 0.06699 0.07157 Eigenvalues --- 0.07671 0.08255 0.09139 0.09928 0.12181 Eigenvalues --- 0.12997 0.14840 0.15823 0.15871 0.15954 Eigenvalues --- 0.15996 0.16000 0.16008 0.16011 0.16112 Eigenvalues --- 0.16649 0.17652 0.19397 0.20580 0.20765 Eigenvalues --- 0.22025 0.22447 0.22841 0.22945 0.23821 Eigenvalues --- 0.23980 0.24400 0.24547 0.24656 0.24980 Eigenvalues --- 0.25014 0.25286 0.25428 0.26004 0.27806 Eigenvalues --- 0.29080 0.29745 0.30403 0.30777 0.32290 Eigenvalues --- 0.33228 0.33975 0.34338 0.34732 0.34985 Eigenvalues --- 0.35074 0.35157 0.35253 0.35352 0.35415 Eigenvalues --- 0.35433 0.35448 0.35628 0.35690 0.35770 Eigenvalues --- 0.35990 0.36121 0.36798 0.40435 0.41058 Eigenvalues --- 0.42196 0.42547 0.44337 0.45824 0.46547 Eigenvalues --- 0.46624 0.47840 0.48400 0.48980 0.50328 Eigenvalues --- 0.50546 0.51314 0.51900 0.52542 0.53336 Eigenvalues --- 0.55018 0.56513 0.56792 0.58268 0.60906 Eigenvalues --- 0.64460 0.68654 1.28354 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-2.29650849D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.75587078D-03 Quartic linear search produced a step of -0.32693. Iteration 1 RMS(Cart)= 0.00001787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 -0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 -0.00000 0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 0.00000 0.00000 -0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 0.00000 -0.00000 2.74564 R13 2.45953 0.00000 -0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 -0.00000 0.00000 0.00000 2.60212 R15 2.19177 -0.00000 -0.00000 0.00000 -0.00000 2.19177 R16 2.04131 0.00000 0.00000 -0.00000 0.00000 2.04131 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86817 -0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 -0.00000 0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 0.00000 -0.00000 0.00000 0.00000 2.77605 R23 2.79506 0.00000 -0.00000 0.00000 0.00000 2.79507 R24 2.77683 -0.00000 -0.00000 0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99445 R26 2.54457 0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 0.00000 -0.00000 0.00000 0.00000 2.73732 R29 2.55281 0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 -0.00000 -0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 -0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 -0.00000 -0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 -0.00000 -0.00000 0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 -0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 0.00000 -0.00000 0.00000 -0.00000 2.04859 R47 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 -0.00000 -0.00000 0.00000 -0.00000 1.55395 A2 1.86583 0.00000 0.00000 -0.00000 0.00000 1.86583 A3 1.79405 -0.00000 -0.00000 0.00000 0.00000 1.79405 A4 1.79344 0.00000 -0.00000 0.00000 0.00000 1.79344 A5 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 -0.00000 -0.00000 0.00000 0.00000 2.09551 A7 2.27751 0.00000 0.00000 -0.00000 0.00000 2.27751 A8 1.94977 -0.00000 -0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 -0.00000 -0.00000 0.00000 0.00000 2.15859 A11 2.12384 0.00000 0.00000 -0.00000 0.00000 2.12384 A12 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 -0.00000 -0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 -0.00000 -0.00000 -0.00000 -0.00000 1.92536 A16 1.88917 0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 0.00000 -0.00000 0.00000 0.00000 1.90511 A18 1.96091 -0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 0.00000 0.00000 0.00000 0.00000 1.87637 A20 1.90636 -0.00000 0.00000 -0.00000 0.00000 1.90636 A21 1.97522 0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00702 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 -0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 -0.00000 -0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 0.00000 0.00000 -0.00000 -0.00000 2.11061 A26 2.02757 0.00000 -0.00000 0.00000 0.00000 2.02757 A27 2.16568 -0.00000 -0.00000 0.00000 0.00000 2.16568 A28 1.94971 0.00000 0.00000 -0.00000 -0.00000 1.94970 A29 2.07594 -0.00000 -0.00000 -0.00000 -0.00000 2.07594 A30 2.09361 0.00000 0.00000 -0.00000 0.00000 2.09361 A31 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A32 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A33 2.10190 0.00000 -0.00000 0.00000 0.00000 2.10190 A34 2.10872 0.00000 -0.00000 0.00000 0.00000 2.10872 A35 2.07580 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A36 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A37 2.03575 0.00000 0.00000 -0.00000 -0.00000 2.03575 A38 2.06335 -0.00000 -0.00000 0.00000 0.00000 2.06335 A39 2.16898 -0.00000 -0.00000 0.00000 0.00000 2.16898 A40 2.12817 -0.00000 -0.00000 0.00000 0.00000 2.12818 A41 2.06145 -0.00000 -0.00000 0.00000 0.00000 2.06145 A42 2.11561 -0.00000 -0.00000 0.00000 -0.00000 2.11561 A43 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A44 2.19279 -0.00000 -0.00000 -0.00000 -0.00000 2.19278 A45 2.02782 -0.00000 -0.00000 0.00000 0.00000 2.02782 A46 2.13211 0.00000 -0.00000 -0.00000 -0.00000 2.13211 A47 1.92843 -0.00000 -0.00000 0.00000 0.00000 1.92843 A48 1.94508 0.00000 0.00000 0.00000 0.00000 1.94508 A49 1.99223 0.00000 0.00000 -0.00000 0.00000 1.99223 A50 2.19564 -0.00000 -0.00000 -0.00000 -0.00000 2.19564 A51 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A52 1.93193 0.00000 0.00000 -0.00000 -0.00000 1.93193 A53 2.10260 -0.00000 0.00000 0.00000 0.00000 2.10260 A54 2.24860 -0.00000 -0.00000 -0.00000 -0.00000 2.24859 A55 1.99686 0.00000 0.00000 0.00000 0.00000 1.99686 A56 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A57 2.20841 -0.00000 -0.00000 -0.00000 -0.00000 2.20841 A58 2.11860 -0.00000 -0.00000 -0.00000 -0.00000 2.11860 A59 2.08773 -0.00000 -0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 0.00000 0.00000 0.00000 0.00000 2.07686 A61 2.10765 0.00000 -0.00000 -0.00000 -0.00000 2.10765 A62 2.10217 0.00000 -0.00000 -0.00000 -0.00000 2.10217 A63 2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 A64 2.08883 -0.00000 -0.00000 -0.00000 -0.00000 2.08883 A65 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A66 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A67 2.09649 -0.00000 0.00000 0.00000 0.00000 2.09649 A68 2.09259 0.00000 -0.00000 -0.00000 -0.00000 2.09259 A69 2.09410 0.00000 -0.00000 0.00000 0.00000 2.09410 A70 2.08892 -0.00000 -0.00000 -0.00000 -0.00000 2.08892 A71 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A72 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A73 2.10759 0.00000 -0.00000 0.00000 0.00000 2.10759 A74 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A75 2.09622 -0.00000 -0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 -0.00000 -0.00000 -0.00000 -0.00000 3.14138 A77 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D1 0.00733 -0.00000 -0.00000 -0.00000 -0.00000 0.00733 D2 3.13356 -0.00000 -0.00000 -0.00000 -0.00000 3.13355 D3 -0.00838 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0.00001 0.00000 -2.99319 D22 1.21680 -0.00000 -0.00001 0.00001 0.00000 1.21680 D23 2.27333 -0.00000 -0.00001 0.00001 0.00000 2.27333 D24 0.12137 -0.00000 -0.00001 0.00001 0.00000 0.12137 D25 -1.95183 -0.00000 -0.00001 0.00001 0.00000 -1.95183 D26 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00409 D27 -3.13128 0.00000 0.00000 0.00000 0.00000 -3.13128 D28 -0.00265 0.00000 -0.00000 0.00000 0.00000 -0.00265 D29 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D30 1.17320 0.00000 -0.00000 -0.00000 -0.00000 1.17320 D31 -1.31925 0.00000 -0.00000 -0.00000 -0.00000 -1.31925 D32 -2.62472 0.00000 0.00000 -0.00000 -0.00000 -2.62473 D33 -3.00036 -0.00000 -0.00000 -0.00000 -0.00000 -3.00036 D34 0.79038 -0.00000 -0.00000 -0.00001 -0.00001 0.79037 D35 -0.51510 0.00000 0.00000 -0.00000 -0.00000 -0.51510 D36 -0.90242 -0.00000 -0.00000 -0.00000 -0.00000 -0.90243 D37 2.88831 -0.00000 -0.00000 -0.00001 -0.00001 2.88831 D38 1.58284 0.00000 0.00000 -0.00000 -0.00000 1.58283 D39 -0.03396 -0.00000 -0.00000 0.00001 0.00001 -0.03395 D40 -2.58420 -0.00000 0.00000 -0.00000 -0.00000 -2.58420 D41 2.44758 -0.00000 -0.00000 0.00001 0.00001 2.44758 D42 -0.10266 -0.00000 -0.00000 0.00000 0.00000 -0.10266 D43 0.07934 0.00000 -0.00000 -0.00000 -0.00000 0.07933 D44 2.67346 0.00000 0.00000 -0.00000 -0.00000 2.67346 D45 -2.39485 -0.00000 -0.00000 -0.00000 -0.00000 -2.39485 D46 0.19927 -0.00000 -0.00000 -0.00000 -0.00000 0.19927 D47 -2.89189 0.00000 0.00000 -0.00002 -0.00001 -2.89190 D48 0.26651 0.00000 0.00000 -0.00001 -0.00001 0.26650 D49 -0.27040 0.00000 0.00000 -0.00001 -0.00001 -0.27040 D50 2.88801 0.00000 0.00000 -0.00001 -0.00000 2.88800 D51 2.28729 0.00000 0.00000 -0.00002 -0.00001 2.28728 D52 -0.83749 0.00000 0.00000 -0.00001 -0.00001 -0.83750 D53 0.05086 -0.00000 -0.00001 0.00002 0.00002 0.05087 D54 3.08344 0.00000 -0.00000 0.00002 0.00001 3.08345 D55 -2.52205 -0.00000 -0.00001 0.00001 0.00001 -2.52204 D56 0.51054 -0.00000 -0.00000 0.00001 0.00001 0.51054 D57 1.21008 -0.00000 -0.00001 0.00002 0.00002 1.21010 D58 -2.04052 0.00000 -0.00000 0.00002 0.00001 -2.04051 D59 -0.22674 0.00000 -0.00000 0.00001 0.00001 -0.22673 D60 -2.56738 0.00000 -0.00000 0.00001 0.00001 -2.56738 D61 2.28238 0.00000 0.00000 -0.00000 -0.00000 2.28238 D62 -0.05827 0.00000 0.00000 -0.00000 -0.00000 -0.05827 D63 3.13134 -0.00000 -0.00000 0.00000 0.00000 3.13135 D64 -0.20466 0.00000 -0.00000 0.00000 0.00000 -0.20465 D65 -0.02725 0.00000 -0.00000 0.00000 -0.00000 -0.02725 D66 2.91993 0.00000 -0.00000 0.00000 0.00000 2.91993 D67 -2.84012 0.00000 -0.00000 0.00000 0.00000 -2.84012 D68 0.47926 -0.00000 -0.00000 0.00000 0.00000 0.47926 D69 0.49219 -0.00000 -0.00000 0.00000 -0.00000 0.49219 D70 -2.47161 -0.00000 -0.00000 0.00000 -0.00000 -2.47161 D71 -0.25770 0.00000 0.00000 0.00000 0.00000 -0.25770 D72 2.69418 0.00000 0.00000 -0.00000 0.00000 2.69418 D73 2.77576 0.00000 0.00000 -0.00001 -0.00001 2.77575 D74 -0.25339 0.00000 0.00000 -0.00001 -0.00000 -0.25340 D75 -0.06649 0.00000 0.00001 0.00001 0.00001 -0.06648 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-0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.228184D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702854 5.253438 7.299976 2 9 0 -1.095076 8.018754 3.886622 3 9 0 3.921139 9.708285 4.018111 4 8 0 3.114600 5.637901 4.848984 5 1 0 3.291246 5.419318 3.912296 6 7 0 5.239013 7.464269 0.932079 7 7 0 4.373485 6.037472 2.444579 8 7 0 4.968089 7.082789 3.068157 9 7 0 2.058784 7.509279 8.470581 10 7 0 -0.511679 9.399490 15.388705 11 6 0 4.559893 6.315726 1.166700 12 6 0 5.473105 7.920340 2.151348 13 6 0 4.956315 7.167516 4.518566 14 6 0 3.554945 6.926151 5.049153 15 6 0 2.442633 8.032170 4.944375 16 6 0 1.083254 7.559953 4.602623 17 6 0 0.139089 8.436370 4.210734 18 6 0 0.379434 9.855973 4.369439 19 6 0 1.668193 10.259566 4.336096 20 6 0 2.682293 9.397533 4.456953 21 6 0 3.103865 7.548843 6.300877 22 6 0 2.323003 6.880692 7.361963 23 6 0 1.047556 5.474346 8.868856 24 6 0 1.335547 6.724880 9.341056 25 6 0 0.939868 7.282837 10.648892 26 6 0 0.403868 6.470879 11.656254 27 6 0 0.026676 7.010264 12.875430 28 6 0 0.187892 8.381320 13.106361 29 6 0 0.728884 9.202107 12.110875 30 6 0 1.100501 8.651704 10.894284 31 6 0 -0.198990 8.944583 14.368657 32 1 0 4.193084 5.666412 0.385224 33 1 0 5.989606 8.831728 2.412221 34 1 0 0.852069 6.506199 4.686062 35 1 0 -0.453338 10.488393 4.671812 36 1 0 3.744858 8.323861 6.708295 37 1 0 0.485838 4.683664 9.344114 38 1 0 0.287481 5.404406 11.498589 39 1 0 -0.386104 6.374510 13.650274 40 1 0 0.854344 10.263539 12.292035 41 1 0 1.519948 9.281015 10.118629 42 1 0 5.344804 8.140581 4.805515 43 1 0 5.602131 6.386942 4.928645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208298 0.000000 3 F 5.961300 5.294735 0.000000 4 O 2.854505 4.931123 4.231889 0.000000 5 H 3.745248 5.098779 4.336266 0.977940 0.000000 6 N 7.611984 7.011238 4.036830 4.815692 4.105766 7 N 5.596594 5.992506 4.019389 2.743285 1.925500 8 N 5.649476 6.189336 2.981903 2.948638 2.508288 9 N 2.566286 5.587404 5.303630 4.211030 5.163803 10 N 9.355290 11.599340 12.208016 11.763723 12.728392 11 C 6.848956 6.502073 4.477500 4.013419 3.154570 12 C 6.916324 6.794253 3.014988 4.248449 3.757201 13 C 4.688811 6.143557 2.788826 2.416778 2.489220 14 C 3.360716 4.916091 2.989552 1.376067 1.905919 15 C 3.717187 3.692479 2.419362 2.488607 2.934677 16 C 3.602726 2.338435 3.607018 2.807374 3.151840 17 C 4.703173 1.342615 3.994844 4.134303 4.373530 18 C 5.614519 2.404717 3.562151 5.050072 5.326494 19 C 5.817827 3.585933 2.341109 4.869799 5.122686 20 C 5.120118 4.061382 1.350514 3.804657 4.061240 21 C 2.868783 4.866267 3.246868 2.399960 3.205512 22 C 1.742523 5.005641 4.661617 2.913112 3.869536 23 C 1.714526 5.990620 7.050777 4.523139 5.441016 24 C 2.542846 6.110064 6.627197 4.952299 5.916138 25 C 3.989467 7.100061 7.664075 6.408917 7.374511 26 C 4.706027 8.062874 9.010729 7.374337 8.331364 27 C 6.081258 9.114496 10.044813 8.708760 9.670899 28 C 6.767042 9.315634 9.914346 9.180209 10.145693 29 C 6.299632 8.506791 8.714330 8.433877 9.385728 30 C 4.982981 7.370787 7.506938 7.048777 7.999740 31 C 8.198037 10.560927 11.166580 10.608402 11.573449 32 H 7.361086 6.764461 5.441375 4.592286 3.648918 33 H 7.420954 7.281999 2.761483 4.940041 4.601730 34 H 3.020892 2.591968 4.485389 2.428896 2.780218 35 H 6.241889 2.669732 4.491319 6.024023 6.347779 36 H 3.734617 5.610694 3.030643 3.326957 4.057061 37 H 2.446277 6.588348 8.087918 5.294068 6.157609 38 H 4.433331 8.166292 9.363995 7.229410 8.159330 39 H 6.778409 9.926483 11.065485 9.500538 10.452918 40 H 7.123324 8.915731 8.841457 9.050099 9.981232 41 H 4.919313 6.875286 6.569977 6.601845 7.521221 42 H 5.274631 6.506248 2.259319 3.352478 3.524233 43 H 4.702383 6.971457 3.832249 2.599080 2.703600 6 7 8 9 10 6 N 0.000000 7 N 2.252230 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181986 6.620934 6.150784 0.000000 10 N 15.678316 14.237921 13.681771 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811965 15.410901 12 C 1.322655 2.200078 1.340549 7.194392 14.602505 13 C 3.609829 2.432717 1.452929 4.912323 12.370958 14 C 4.480620 2.871161 2.438413 3.779512 11.382494 15 C 4.923492 3.735772 3.286251 3.585371 10.939907 16 C 5.545483 4.219090 4.204071 3.989402 11.057454 17 C 6.140341 5.177270 5.143628 4.763510 11.238244 18 C 6.414920 5.851365 5.517212 5.014635 11.064660 19 C 5.670253 5.359339 4.752777 4.981025 11.298308 20 C 4.764353 4.266121 3.537182 4.479227 11.388796 21 C 5.778408 4.332114 3.760720 2.408605 9.954179 22 C 7.084284 5.394086 5.047187 1.301525 8.877407 23 C 9.193505 7.256049 7.183716 2.306981 7.768295 24 C 9.300249 7.567232 7.257598 1.376982 6.865846 25 C 10.626948 8.980614 8.586858 2.459327 5.390087 26 C 11.805650 10.039954 9.744843 3.737049 4.831788 27 C 13.039103 11.342122 10.982050 4.876594 3.509242 28 C 13.212416 11.691296 11.193838 5.074558 2.595220 29 C 12.178950 10.804412 10.209462 4.229189 3.510289 30 C 10.852779 9.431021 8.869498 2.845659 4.833025 31 C 14.570684 13.097422 12.564485 6.476491 1.159833 32 H 2.150652 2.100278 3.131275 8.562966 16.160913 33 H 2.150385 3.228120 2.128975 7.341932 14.525089 34 H 5.852826 4.200515 4.460011 4.096940 11.170385 35 H 7.452100 6.933217 6.600130 5.442107 10.772229 36 H 6.027940 4.878732 4.035735 2.571389 9.727518 37 H 10.054191 8.034313 8.076757 3.349824 7.731180 38 H 11.849550 9.953457 9.787607 4.091068 5.633148 39 H 13.949265 12.179281 11.880666 5.839040 3.491191 40 H 12.494392 11.279024 10.588673 4.862112 3.493132 41 H 10.075947 8.806492 8.150523 2.479002 5.649358 42 H 3.933458 3.307650 2.068635 4.962780 12.160887 43 H 4.155120 2.793257 2.085097 5.134225 12.484670 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056597 3.614558 1.517768 0.000000 15 C 4.658304 4.122775 2.692126 1.572099 0.000000 16 C 5.043876 5.040776 3.893800 2.590434 1.479085 17 C 5.771203 5.741001 4.991034 3.827765 2.451106 18 C 6.345637 5.883204 5.310168 4.373756 2.813112 19 C 5.827595 4.972169 4.517280 3.896144 2.435376 20 C 4.883511 3.909801 3.185584 2.686997 1.469433 21 C 5.477259 4.792693 2.598772 1.469024 1.584592 22 C 6.610911 6.176935 3.886066 2.620847 2.680475 23 C 8.506916 8.407930 6.088535 4.794253 4.887765 24 C 8.796812 8.380956 6.046678 4.835977 4.718628 25 C 10.195678 9.652197 7.329806 6.190552 5.946538 26 C 11.283942 10.869285 8.494509 7.334190 7.186342 27 C 12.574847 12.062246 9.703775 8.585241 8.353608 28 C 12.881637 12.172029 9.897546 8.852862 8.474891 29 C 11.949175 11.105978 8.924904 7.939428 7.460859 30 C 10.585371 9.802729 7.597362 6.570189 6.130788 31 C 14.277588 13.508678 11.258749 10.247890 9.829942 32 H 1.080213 3.136533 4.463221 4.873027 5.426485 33 H 3.150503 1.079563 2.876452 4.063522 4.430815 34 H 5.115677 5.456973 4.160557 2.759299 2.219280 35 H 7.404691 6.933280 6.349493 5.375713 3.807095 36 H 5.950307 4.890341 2.756751 2.177708 2.211852 37 H 9.280713 9.331923 7.031402 5.735404 5.865087 38 H 11.217483 10.981418 8.580635 7.388319 7.382922 39 H 13.427805 12.997893 10.609354 9.477101 9.302809 40 H 12.372930 11.386706 9.318710 8.419664 7.841542 41 H 9.908140 8.997581 6.901899 5.948629 5.402210 42 H 4.145739 2.666378 1.086333 2.176648 2.907514 43 H 3.904300 3.175112 1.092950 2.120434 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382838 1.350888 0.000000 20 C 2.440255 2.729899 2.349678 1.336453 0.000000 21 C 2.639519 3.734475 4.059043 3.642738 2.644888 22 C 3.100376 4.137615 4.645961 4.582733 3.860396 23 C 4.748871 5.594372 6.315837 6.620380 6.126063 24 C 4.818065 5.539035 5.952720 6.136309 5.728111 25 C 6.054315 6.589519 6.809306 7.017320 6.771122 26 C 7.169474 7.705130 8.034746 8.338908 8.098547 27 C 8.358101 8.781991 8.976324 9.282929 9.144512 28 C 8.590103 8.895931 8.862568 9.090471 9.059083 29 C 7.693900 7.959047 7.776857 7.902387 7.901678 30 C 6.385704 6.755777 6.674115 6.776233 6.670649 31 C 9.946697 10.176245 10.057315 10.289210 10.331932 32 H 5.571624 6.224313 6.926060 6.563651 5.725620 33 H 5.521554 6.133475 6.029412 4.941116 3.929298 34 H 1.082038 2.111833 3.397738 3.856981 3.429581 35 H 3.307819 2.185031 1.088529 2.160084 3.326910 36 H 3.478727 4.387715 4.375351 3.699571 2.711154 37 H 5.577785 6.368251 7.177151 7.587417 7.136478 38 H 7.268699 7.894786 8.405337 8.762434 8.441849 39 H 9.242525 9.676363 9.941858 10.298918 10.152382 40 H 8.154069 8.316102 7.947275 7.997458 8.091963 41 H 5.794746 6.125636 5.889358 5.866620 5.780934 42 H 4.305706 5.247926 5.271397 4.269417 2.964859 43 H 4.680010 5.878808 6.294716 5.551955 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539836 1.475911 0.000000 26 C 6.093608 4.721437 3.029357 2.508522 1.400482 27 C 7.279004 5.973962 4.410655 3.779733 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490755 5.521082 4.950601 3.765181 2.421881 30 C 5.131195 4.136216 3.768391 2.486044 1.399935 31 C 8.828704 7.727474 6.621498 5.706019 4.230254 32 H 6.302769 7.324381 9.050041 9.460063 10.887567 33 H 5.009485 6.461460 8.796818 8.608591 9.784767 34 H 2.960629 3.076416 4.312620 4.685140 6.013835 35 H 4.893721 5.287768 6.708840 6.258273 6.924024 36 H 1.085133 2.128776 4.479196 3.910620 4.947728 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288628 4.840914 2.738267 2.738073 2.162428 39 H 8.220254 6.865736 5.072241 4.653622 3.404636 40 H 6.951539 6.156803 5.889980 4.632703 3.404676 41 H 4.481567 3.742413 4.034330 2.678142 2.147181 42 H 2.758273 4.153797 6.487364 6.216871 7.367785 43 H 3.078046 4.113090 6.091162 6.147139 7.433745 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399684 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918114 13.235185 13.610276 12.727636 11.354135 33 H 11.055597 12.180025 12.174867 11.039759 9.791892 34 H 6.984676 8.246278 8.652089 7.900059 6.573198 35 H 8.102941 8.923404 8.717371 7.641456 6.671357 36 H 6.251244 7.320107 7.320557 6.249423 4.962117 37 H 2.923500 4.253715 5.283553 5.303807 4.304205 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407089 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145006 1.083332 42 H 8.610075 9.730552 9.775262 8.706425 7.439655 43 H 8.502336 9.727571 10.008325 9.124589 7.809141 31 32 33 34 35 31 C 0.000000 32 H 15.019091 0.000000 33 H 13.463574 4.165985 0.000000 34 H 10.040074 5.510429 6.080521 0.000000 35 H 9.822263 7.950822 7.025797 4.190723 0.000000 36 H 8.638309 6.873439 4.873712 3.970082 5.143668 37 H 6.623477 9.745315 9.774919 5.015297 7.510482 38 H 4.583317 11.782583 11.261565 6.924105 8.544040 39 H 2.675138 14.051046 13.152240 9.050276 9.876302 40 H 2.676101 13.192911 11.226385 8.483421 7.734882 41 H 4.596811 10.721482 8.920114 6.136648 5.917723 42 H 11.083039 5.194896 2.573190 4.782274 6.256881 43 H 11.371384 4.811158 3.529802 4.757748 7.318236 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589658 2.280478 0.000000 39 H 8.309987 4.707680 2.454499 0.000000 40 H 6.579937 6.321475 4.956013 4.302101 0.000000 41 H 4.182912 4.775447 4.295504 4.955130 2.476303 42 H 2.492788 7.493912 8.823855 10.686069 8.984384 43 H 3.219980 6.969504 8.507353 10.579505 9.580658 41 42 43 41 H 0.000000 42 H 6.645246 0.000000 43 H 7.209426 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251293 0.0642731 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1508811440 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1167553539 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000006 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2418 2041. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1917 70. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001717 -0.000000346 0.000000150 2 9 -0.000000261 -0.000002651 -0.000000196 3 9 -0.000001341 0.000001175 0.000000012 4 8 0.000001459 0.000000680 0.000000172 5 1 0.000001818 0.000000620 0.000000201 6 7 0.000000527 0.000001860 0.000000117 7 7 0.000001286 0.000001317 0.000000225 8 7 0.000000744 0.000001770 0.000000091 9 7 0.000000008 -0.000000023 -0.000000068 10 7 -0.000001764 -0.000001408 -0.000000250 11 6 0.000001255 0.000001407 0.000000282 12 6 -0.000000138 0.000002130 0.000000175 13 6 0.000000286 0.000001931 0.000000178 14 6 0.000000627 0.000000957 0.000000096 15 6 -0.000000416 0.000000051 0.000000131 16 6 0.000000212 -0.000000873 -0.000000077 17 6 -0.000000291 -0.000001645 -0.000000237 18 6 -0.000001656 -0.000001581 -0.000000138 19 6 -0.000001874 -0.000000440 -0.000000342 20 6 -0.000001168 0.000000102 -0.000000065 21 6 0.000000092 0.000000547 0.000000036 22 6 0.000000509 0.000000224 0.000000081 23 6 0.000001424 -0.000000673 0.000000024 24 6 0.000000528 -0.000000406 0.000000048 25 6 -0.000000003 -0.000000611 -0.000000046 26 6 0.000000610 -0.000000983 -0.000000006 27 6 0.000000066 -0.000001059 -0.000000051 28 6 -0.000000897 -0.000001068 -0.000000177 29 6 -0.000001449 -0.000000744 -0.000000063 30 6 -0.000001036 -0.000000551 -0.000000155 31 6 -0.000001379 -0.000001266 -0.000000274 32 1 0.000001761 0.000001071 0.000000228 33 1 -0.000000655 0.000002487 0.000000109 34 1 0.000000891 -0.000001077 0.000000049 35 1 -0.000001981 -0.000002061 -0.000000341 36 1 -0.000000486 0.000001097 0.000000024 37 1 0.000001988 -0.000001094 0.000000108 38 1 0.000001334 -0.000001088 0.000000031 39 1 0.000000516 -0.000001424 -0.000000074 40 1 -0.000002212 -0.000000626 -0.000000239 41 1 -0.000001367 -0.000000262 -0.000000142 42 1 -0.000000229 0.000002181 0.000000134 43 1 0.000000944 0.000002353 0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002651 RMS 0.000001008 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 68 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 68 DE= -2.50D-11 DEPred=-2.23D-11 R= 1.12D+00 Trust test= 1.12D+00 RLast= 5.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00165 0.00194 0.00324 0.00966 0.01105 Eigenvalues --- 0.01249 0.01535 0.01561 0.01585 0.01810 Eigenvalues --- 0.01876 0.01963 0.01989 0.02058 0.02099 Eigenvalues --- 0.02109 0.02144 0.02155 0.02163 0.02198 Eigenvalues --- 0.02213 0.02222 0.02231 0.02255 0.02376 Eigenvalues --- 0.02450 0.02529 0.02548 0.02596 0.02759 Eigenvalues --- 0.02870 0.03390 0.04991 0.05294 0.05472 Eigenvalues --- 0.05665 0.06018 0.06557 0.06845 0.07196 Eigenvalues --- 0.07691 0.08269 0.09186 0.10114 0.12133 Eigenvalues --- 0.13056 0.15125 0.15818 0.15884 0.15960 Eigenvalues --- 0.15996 0.16001 0.16009 0.16022 0.16112 Eigenvalues --- 0.16759 0.17754 0.19444 0.20584 0.20780 Eigenvalues --- 0.22015 0.22582 0.22807 0.22946 0.23800 Eigenvalues --- 0.24005 0.24409 0.24590 0.24713 0.24957 Eigenvalues --- 0.25014 0.25309 0.25540 0.26006 0.27878 Eigenvalues --- 0.29073 0.30116 0.30475 0.31032 0.32333 Eigenvalues --- 0.33202 0.33720 0.34394 0.34767 0.34979 Eigenvalues --- 0.35078 0.35163 0.35252 0.35346 0.35414 Eigenvalues --- 0.35428 0.35443 0.35622 0.35664 0.35769 Eigenvalues --- 0.35990 0.36113 0.36667 0.40531 0.41259 Eigenvalues --- 0.42210 0.42545 0.44204 0.45825 0.46583 Eigenvalues --- 0.46695 0.47945 0.48453 0.49090 0.50440 Eigenvalues --- 0.50566 0.51320 0.52093 0.52573 0.53345 Eigenvalues --- 0.54951 0.56499 0.56792 0.58304 0.60907 Eigenvalues --- 0.64499 0.68327 1.28380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-5.94579897D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.77324 0.22676 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 -0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 -0.00000 0.00000 0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 -0.00000 0.00000 0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 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0.00000 0.00000 0.00000 2.52553 R32 2.79147 -0.00000 -0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 -0.00000 0.00000 0.00000 2.61821 R40 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 -0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 -0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 -0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 -0.00000 0.00000 0.00000 2.71249 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 -0.00000 -0.00000 0.00000 0.00000 1.86583 A3 1.79405 -0.00000 -0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 -0.00000 -0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 0.00000 -0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 -0.00000 -0.00000 0.00000 0.00000 2.27751 A8 1.94977 0.00000 0.00000 0.00000 0.00000 1.94977 A9 2.00075 0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 -0.00000 -0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 -0.00000 -0.00000 0.00000 0.00000 2.12384 A12 1.92659 0.00000 -0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 -0.00000 -0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 -0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92536 0.00000 0.00000 -0.00000 -0.00000 1.92536 A16 1.88917 -0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 -0.00000 -0.00000 -0.00000 -0.00000 1.90511 A18 1.96091 -0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87637 -0.00000 -0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 0.00000 -0.00000 0.00000 0.00000 1.90636 A21 1.97522 -0.00000 -0.00000 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3.08343 D55 -2.52204 -0.00000 -0.00000 -0.00002 -0.00002 -2.52206 D56 0.51054 -0.00000 -0.00000 -0.00001 -0.00002 0.51053 D57 1.21010 -0.00000 -0.00000 -0.00003 -0.00003 1.21007 D58 -2.04051 -0.00000 -0.00000 -0.00002 -0.00003 -2.04053 D59 -0.22673 -0.00000 -0.00000 -0.00001 -0.00001 -0.22674 D60 -2.56738 -0.00000 -0.00000 -0.00001 -0.00001 -2.56739 D61 2.28238 -0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 -0.00000 0.00000 0.00000 0.00000 -0.05827 D63 3.13135 0.00000 -0.00000 -0.00000 -0.00000 3.13134 D64 -0.20465 -0.00000 -0.00000 -0.00000 -0.00001 -0.20466 D65 -0.02725 0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 -0.00000 -0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 -0.00000 -0.00000 -0.00001 -0.00001 -2.84013 D68 0.47926 -0.00000 -0.00000 -0.00001 -0.00001 0.47926 D69 0.49219 0.00000 0.00000 -0.00000 -0.00000 0.49219 D70 -2.47161 0.00000 0.00000 -0.00001 -0.00001 -2.47162 D71 -0.25770 -0.00000 -0.00000 0.00000 0.00000 -0.25770 D72 2.69418 -0.00000 -0.00000 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0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.068146D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702849 5.253437 7.299979 2 9 0 -1.095064 8.018736 3.886583 3 9 0 3.921151 9.708291 4.018153 4 8 0 3.114598 5.637901 4.848986 5 1 0 3.291248 5.419318 3.912299 6 7 0 5.238996 7.464286 0.932083 7 7 0 4.373488 6.037474 2.444579 8 7 0 4.968085 7.082793 3.068160 9 7 0 2.058785 7.509277 8.470586 10 7 0 -0.511667 9.399490 15.388713 11 6 0 4.559887 6.315736 1.166702 12 6 0 5.473089 7.920354 2.151353 13 6 0 4.956315 7.167514 4.518569 14 6 0 3.554945 6.926150 5.049158 15 6 0 2.442630 8.032171 4.944381 16 6 0 1.083257 7.559949 4.602619 17 6 0 0.139096 8.436360 4.210706 18 6 0 0.379436 9.855964 4.369397 19 6 0 1.668194 10.259564 4.336073 20 6 0 2.682293 9.397533 4.456959 21 6 0 3.103864 7.548841 6.300881 22 6 0 2.323002 6.880690 7.361968 23 6 0 1.047550 5.474347 8.868859 24 6 0 1.335546 6.724880 9.341061 25 6 0 0.939868 7.282836 10.648897 26 6 0 0.403860 6.470881 11.656256 27 6 0 0.026670 7.010266 12.875432 28 6 0 0.187899 8.381320 13.106368 29 6 0 0.728899 9.202105 12.110885 30 6 0 1.100513 8.651702 10.894293 31 6 0 -0.198980 8.944583 14.368664 32 1 0 4.193081 5.666423 0.385224 33 1 0 5.989583 8.831745 2.412228 34 1 0 0.852071 6.506196 4.686070 35 1 0 -0.453345 10.488386 4.671745 36 1 0 3.744857 8.323859 6.708298 37 1 0 0.485830 4.683666 9.344116 38 1 0 0.287464 5.404409 11.498588 39 1 0 -0.386117 6.374513 13.650274 40 1 0 0.854369 10.263536 12.292048 41 1 0 1.519967 9.281011 10.118640 42 1 0 5.344809 8.140575 4.805523 43 1 0 5.602128 6.386934 4.928642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208307 0.000000 3 F 5.961289 5.294744 0.000000 4 O 2.854509 4.931110 4.231889 0.000000 5 H 3.745251 5.098761 4.336274 0.977940 0.000000 6 N 7.611983 7.011191 4.036843 4.815690 4.105764 7 N 5.596600 5.992481 4.019408 2.743288 1.925502 8 N 5.649479 6.189312 2.981912 2.948638 2.508287 9 N 2.566286 5.587432 5.303605 4.211031 5.163805 10 N 9.355290 11.599389 12.207984 11.763724 12.728394 11 C 6.848959 6.502033 4.477521 4.013419 3.154570 12 C 6.916322 6.794214 3.014992 4.248446 3.757198 13 C 4.688814 6.143547 2.788823 2.416777 2.489217 14 C 3.360718 4.916086 2.989546 1.376066 1.905919 15 C 3.717187 3.692478 2.419360 2.488607 2.934679 16 C 3.602727 2.338434 3.607023 2.807367 3.151835 17 C 4.703183 1.342615 3.994850 4.134294 4.373517 18 C 5.614533 2.404717 3.562152 5.050066 5.326482 19 C 5.817839 3.585936 2.341109 4.869798 5.122682 20 C 5.120117 4.061383 1.350515 3.804655 4.061240 21 C 2.868783 4.866275 3.246850 2.399959 3.205512 22 C 1.742523 5.005659 4.661599 2.913113 3.869538 23 C 1.714526 5.990641 7.050760 4.523142 5.441019 24 C 2.542846 6.110094 6.627175 4.952301 5.916140 25 C 3.989467 7.100097 7.664049 6.408918 7.374513 26 C 4.706027 8.062906 9.010704 7.374340 8.331367 27 C 6.081258 9.114533 10.044786 8.708762 9.670902 28 C 6.767043 9.315679 9.914316 9.180211 10.145695 29 C 6.299632 8.506841 8.714299 8.433877 9.385730 30 C 4.982981 7.370834 7.506908 7.048778 7.999741 31 C 8.198038 10.560975 11.166549 10.608404 11.573451 32 H 7.361090 6.764419 5.441399 4.592288 3.648920 33 H 7.420949 7.281959 2.761474 4.940036 4.601726 34 H 3.020885 2.591966 4.485396 2.428890 2.780218 35 H 6.241912 2.669728 4.491319 6.024021 6.347770 36 H 3.734618 5.610705 3.030613 3.326956 4.057059 37 H 2.446277 6.588368 8.087903 5.294071 6.157613 38 H 4.433331 8.166315 9.363973 7.229414 8.159334 39 H 6.778409 9.926516 11.065459 9.500541 10.452921 40 H 7.123324 8.915786 8.841424 9.050099 9.981233 41 H 4.919313 6.875337 6.569947 6.601845 7.521222 42 H 5.274633 6.506248 2.259311 3.352477 3.524231 43 H 4.702386 6.971445 3.832244 2.599076 2.703590 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181980 6.620937 6.150783 0.000000 10 N 15.678307 14.237925 13.681769 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811964 15.410899 12 C 1.322655 2.200078 1.340549 7.194385 14.602495 13 C 3.609829 2.432717 1.452929 4.912324 12.370958 14 C 4.480616 2.871165 2.438412 3.779511 11.382493 15 C 4.923483 3.735777 3.286251 3.585371 10.939905 16 C 5.545462 4.219086 4.204061 3.989410 11.057464 17 C 6.140299 5.177251 5.143607 4.763536 11.238281 18 C 6.414872 5.851345 5.517191 5.014669 11.064708 19 C 5.670216 5.359329 4.752763 4.981049 11.298336 20 C 4.764339 4.266123 3.537178 4.479227 11.388794 21 C 5.778402 4.332117 3.760719 2.408604 9.954178 22 C 7.084280 5.394090 5.047187 1.301525 8.877407 23 C 9.193502 7.256055 7.183718 2.306980 7.768296 24 C 9.300245 7.567237 7.257598 1.376982 6.865846 25 C 10.626942 8.980618 8.586858 2.459327 5.390087 26 C 11.805646 10.039959 9.744844 3.737049 4.831788 27 C 13.039098 11.342127 10.982051 4.876594 3.509242 28 C 13.212409 11.691300 11.193836 5.074558 2.595220 29 C 12.178941 10.804415 10.209459 4.229189 3.510289 30 C 10.852770 9.431024 8.869495 2.845659 4.833025 31 C 14.570676 13.097425 12.564483 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562968 16.160914 33 H 2.150385 3.228120 2.128975 7.341921 14.525074 34 H 5.852817 4.200519 4.460008 4.096937 11.170385 35 H 7.452047 6.933195 6.600110 5.442158 10.772302 36 H 6.027933 4.878733 4.035733 2.571389 9.727517 37 H 10.054190 8.034319 8.076760 3.349824 7.731181 38 H 11.849548 9.953464 9.787610 4.091069 5.633148 39 H 13.949261 12.179286 11.880668 5.839041 3.491192 40 H 12.494381 11.279026 10.588668 4.862111 3.493132 41 H 10.075937 8.806493 8.150519 2.479001 5.649358 42 H 3.933459 3.307651 2.068636 4.962779 12.160884 43 H 4.155122 2.793250 2.085096 5.134228 12.484673 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056597 3.614553 1.517768 0.000000 15 C 4.658303 4.122765 2.692129 1.572102 0.000000 16 C 5.043863 5.040757 3.893796 2.590432 1.479084 17 C 5.771170 5.740965 4.991027 3.827762 2.451105 18 C 6.345601 5.883164 5.310164 4.373756 2.813112 19 C 5.827571 4.972136 4.517281 3.896148 2.435379 20 C 4.883506 3.909786 3.185586 2.686997 1.469433 21 C 5.477258 4.792686 2.598773 1.469023 1.584592 22 C 6.610911 6.176929 3.886068 2.620847 2.680475 23 C 8.506919 8.407927 6.088537 4.794254 4.887764 24 C 8.796813 8.380950 6.046679 4.835977 4.718627 25 C 10.195678 9.652190 7.329807 6.190552 5.946537 26 C 11.283944 10.869280 8.494512 7.334191 7.186340 27 C 12.574848 12.062240 9.703778 8.585242 8.353606 28 C 12.881636 12.172020 9.897546 8.852861 8.474889 29 C 11.949173 11.105967 8.924902 7.939427 7.460858 30 C 10.585369 9.802719 7.597360 6.570188 6.130787 31 C 14.277587 13.508668 11.258749 10.247889 9.829940 32 H 1.080213 3.136533 4.463221 4.873029 5.426486 33 H 3.150503 1.079563 2.876453 4.063515 4.430800 34 H 5.115675 5.456963 4.160555 2.759297 2.219279 35 H 7.404650 6.933238 6.349494 5.375719 3.807098 36 H 5.950305 4.890333 2.756752 2.177706 2.211851 37 H 9.280716 9.331921 7.031404 5.735405 5.865085 38 H 11.217486 10.981416 8.580640 7.388321 7.382920 39 H 13.427806 12.997888 10.609357 9.477102 9.302807 40 H 12.372927 11.386693 9.318706 8.419662 7.841542 41 H 9.908137 8.997568 6.901895 5.948627 5.402210 42 H 4.145740 2.666378 1.086333 2.176649 2.907521 43 H 3.904297 3.175117 1.092950 2.120433 3.562230 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448524 0.000000 19 C 2.775089 2.382841 1.350889 0.000000 20 C 2.440256 2.729899 2.349676 1.336454 0.000000 21 C 2.639521 3.734484 4.059059 3.642752 2.644888 22 C 3.100381 4.137633 4.645986 4.582751 3.860396 23 C 4.748875 5.594390 6.315861 6.620397 6.126062 24 C 4.818072 5.539061 5.952753 6.136331 5.728110 25 C 6.054323 6.589549 6.809346 7.017344 6.771121 26 C 7.169480 7.705156 8.034781 8.338930 8.098545 27 C 8.358108 8.782019 8.976362 9.282952 9.144510 28 C 8.590113 8.895966 8.862613 9.090498 9.059081 29 C 7.693913 7.959087 7.776907 7.902417 7.901678 30 C 6.385716 6.755814 6.674164 6.776262 6.670648 31 C 9.946707 10.176282 10.057362 10.289238 10.331931 32 H 5.571613 6.224280 6.926022 6.563627 5.725617 33 H 5.521532 6.133437 6.029369 4.941078 3.929276 34 H 1.082038 2.111832 3.397736 3.856984 3.429582 35 H 3.307819 2.185029 1.088529 2.160084 3.326909 36 H 3.478729 4.387726 4.375370 3.699587 2.711152 37 H 5.577788 6.368268 7.177173 7.587432 7.136476 38 H 7.268702 7.894806 8.405365 8.762452 8.441847 39 H 9.242530 9.676389 9.941893 10.298939 10.152380 40 H 8.154084 8.316145 7.947331 7.997491 8.091964 41 H 5.794761 6.125678 5.889412 5.866654 5.780935 42 H 4.305708 5.247928 5.271404 4.269426 2.964866 43 H 4.680005 5.878801 6.294715 5.551959 4.220382 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539836 1.475911 0.000000 26 C 6.093608 4.721437 3.029357 2.508522 1.400482 27 C 7.279005 5.973962 4.410655 3.779734 2.421918 28 C 7.450538 6.309413 5.210180 4.270647 2.794868 29 C 6.490753 5.521082 4.950601 3.765181 2.421881 30 C 5.131193 4.136216 3.768391 2.486044 1.399935 31 C 8.828703 7.727474 6.621499 5.706019 4.230254 32 H 6.302769 7.324383 9.050045 9.460066 10.887569 33 H 5.009475 6.461451 8.796811 8.608581 9.784756 34 H 2.960624 3.076412 4.312615 4.685137 6.013833 35 H 4.893745 5.287804 6.708877 6.258323 6.924083 36 H 1.085133 2.128776 4.479197 3.910620 4.947727 37 H 4.931998 3.482963 1.080081 2.211013 2.943517 38 H 6.288629 4.840914 2.738266 2.738073 2.162428 39 H 8.220254 6.865736 5.072241 4.653622 3.404636 40 H 6.951537 6.156802 5.889981 4.632703 3.404676 41 H 4.481565 3.742412 4.034331 2.678142 2.147181 42 H 2.758275 4.153798 6.487365 6.216871 7.367784 43 H 3.078050 4.113093 6.091165 6.147143 7.433749 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918117 13.235188 13.610277 12.727636 11.354135 33 H 11.055589 12.180015 12.174853 11.039742 9.791876 34 H 6.984672 8.246274 8.652088 7.900061 6.573199 35 H 8.102996 8.923464 8.717440 7.641532 6.671430 36 H 6.251246 7.320108 7.320556 6.249421 4.962115 37 H 2.923499 4.253715 5.283554 5.303808 4.304206 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392692 2.145006 1.083332 42 H 8.610076 9.730552 9.775260 8.706422 7.439652 43 H 8.502342 9.727577 10.008329 9.124591 7.809142 31 32 33 34 35 31 C 0.000000 32 H 15.019093 0.000000 33 H 13.463559 4.165985 0.000000 34 H 10.040073 5.510430 6.080507 0.000000 35 H 9.822335 7.950778 7.025753 4.190722 0.000000 36 H 8.638308 6.873437 4.873701 3.970078 5.143698 37 H 6.623479 9.745320 9.774913 5.015291 7.510517 38 H 4.583317 11.782587 11.261560 6.924097 8.544085 39 H 2.675138 14.051049 13.152232 9.050270 9.876357 40 H 2.676101 13.192911 11.226366 8.483425 7.734965 41 H 4.596811 10.721482 8.920095 6.136652 5.917802 42 H 11.083037 5.194897 2.573191 4.782276 6.256893 43 H 11.371387 4.811154 3.529811 4.757742 7.318241 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589661 2.280476 0.000000 39 H 8.309989 4.707680 2.454498 0.000000 40 H 6.579933 6.321477 4.956013 4.302101 0.000000 41 H 4.182907 4.775448 4.295504 4.955130 2.476303 42 H 2.492789 7.493913 8.823858 10.686071 8.984379 43 H 3.219986 6.969507 8.507361 10.579512 9.580657 41 42 43 41 H 0.000000 42 H 6.645241 0.000000 43 H 7.209424 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251290 0.0642731 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1506267102 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1165009281 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000007 -0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2494. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2426 2271. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2494. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2653 2494. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001679 -0.000000385 0.000000137 2 9 0.000000010 -0.000002520 -0.000000136 3 9 -0.000001377 0.000001033 -0.000000181 4 8 0.000001597 0.000000547 0.000000172 5 1 0.000001754 0.000000611 0.000000214 6 7 0.000000509 0.000001773 0.000000201 7 7 0.000001223 0.000001374 0.000000177 8 7 0.000000536 0.000001745 0.000000319 9 7 -0.000000102 0.000000106 0.000000106 10 7 -0.000001809 -0.000001369 -0.000000166 11 6 0.000001256 0.000001423 0.000000261 12 6 0.000000053 0.000002152 -0.000000028 13 6 0.000000376 0.000001960 0.000000206 14 6 0.000000383 0.000000785 -0.000000021 15 6 0.000000146 0.000000146 0.000000153 16 6 -0.000000025 -0.000000963 -0.000000171 17 6 -0.000000736 -0.000001825 -0.000000234 18 6 -0.000001255 -0.000001050 -0.000000246 19 6 -0.000002014 -0.000000993 -0.000000076 20 6 -0.000001336 0.000000589 -0.000000166 21 6 0.000000189 0.000000690 -0.000000028 22 6 0.000000428 0.000000124 0.000000041 23 6 0.000001505 -0.000000633 0.000000095 24 6 0.000000466 -0.000000545 -0.000000004 25 6 0.000000056 -0.000000675 -0.000000078 26 6 0.000000557 -0.000000963 -0.000000023 27 6 0.000000145 -0.000001076 -0.000000046 28 6 -0.000000944 -0.000000974 -0.000000013 29 6 -0.000001521 -0.000000780 -0.000000122 30 6 -0.000000980 -0.000000509 -0.000000092 31 6 -0.000001300 -0.000001381 -0.000000523 32 1 0.000001753 0.000001065 0.000000246 33 1 -0.000000630 0.000002518 0.000000141 34 1 0.000000913 -0.000001211 -0.000000031 35 1 -0.000002003 -0.000002133 -0.000000212 36 1 -0.000000505 0.000001162 0.000000092 37 1 0.000002033 -0.000001044 0.000000090 38 1 0.000001376 -0.000001076 0.000000048 39 1 0.000000553 -0.000001426 -0.000000068 40 1 -0.000002259 -0.000000622 -0.000000260 41 1 -0.000001423 -0.000000261 -0.000000163 42 1 -0.000000275 0.000002226 0.000000130 43 1 0.000000996 0.000002384 0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002520 RMS 0.000001014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000078 Search for a local minimum. Step number 69 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 69 DE= 1.27D-11 DEPred=-1.07D-11 R=-1.19D+00 Trust test=-1.19D+00 RLast= 9.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00171 0.00263 0.00394 0.00916 0.01103 Eigenvalues --- 0.01233 0.01542 0.01551 0.01583 0.01810 Eigenvalues --- 0.01876 0.01959 0.01976 0.02053 0.02100 Eigenvalues --- 0.02111 0.02141 0.02154 0.02163 0.02197 Eigenvalues --- 0.02213 0.02222 0.02231 0.02251 0.02370 Eigenvalues --- 0.02463 0.02531 0.02559 0.02593 0.02784 Eigenvalues --- 0.02841 0.03389 0.04922 0.05223 0.05471 Eigenvalues --- 0.05657 0.05947 0.06537 0.06762 0.07189 Eigenvalues --- 0.07652 0.08258 0.09147 0.09970 0.12142 Eigenvalues --- 0.13044 0.14949 0.15812 0.15868 0.15954 Eigenvalues --- 0.15997 0.16001 0.16009 0.16016 0.16113 Eigenvalues --- 0.16681 0.17746 0.19431 0.20605 0.20772 Eigenvalues --- 0.22020 0.22397 0.22819 0.22947 0.23814 Eigenvalues --- 0.23991 0.24401 0.24575 0.24664 0.24969 Eigenvalues --- 0.25018 0.25334 0.25528 0.26010 0.27865 Eigenvalues --- 0.29146 0.29963 0.30459 0.30877 0.32386 Eigenvalues --- 0.33233 0.33965 0.34360 0.34743 0.34977 Eigenvalues --- 0.35057 0.35165 0.35254 0.35354 0.35416 Eigenvalues --- 0.35433 0.35450 0.35633 0.35668 0.35775 Eigenvalues --- 0.35990 0.36123 0.36757 0.40529 0.41178 Eigenvalues --- 0.42223 0.42545 0.44201 0.45820 0.46533 Eigenvalues --- 0.46638 0.47876 0.48441 0.49003 0.50413 Eigenvalues --- 0.50521 0.51319 0.51989 0.52571 0.53288 Eigenvalues --- 0.55090 0.56490 0.56776 0.58297 0.60900 Eigenvalues --- 0.64484 0.68473 1.28380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.19732583D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70714890D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 -0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 -0.00000 0.00000 -0.00000 -0.00000 2.86816 R19 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 -0.00001 -0.00001 2.97083 R22 2.77605 -0.00000 0.00000 0.00000 0.00000 2.77606 R23 2.79506 0.00000 0.00000 0.00001 0.00001 2.79507 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99445 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73731 0.00000 0.00000 0.00001 0.00001 2.73732 R29 2.55281 -0.00000 0.00000 -0.00001 -0.00001 2.55280 R30 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 -0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 -0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86583 0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 -0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 -0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 -0.00000 0.00000 0.00000 0.00000 1.94978 A9 2.00075 0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 -0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 -0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 -0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92536 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 -0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 -0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 -0.00000 0.00000 0.00000 0.00000 1.87637 A20 1.90636 0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00702 -0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 0.00000 0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 0.00000 0.00000 -0.00001 -0.00001 2.11061 A26 2.02757 -0.00000 0.00000 0.00001 0.00001 2.02758 A27 2.16568 0.00000 0.00000 0.00000 0.00000 2.16568 A28 1.94971 -0.00000 0.00000 -0.00001 -0.00001 1.94970 A29 2.07594 -0.00000 0.00000 -0.00001 -0.00001 2.07594 A30 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A31 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A32 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A33 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A34 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A35 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A36 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A37 2.03576 -0.00000 0.00000 -0.00001 -0.00001 2.03575 A38 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06336 A39 2.16897 0.00000 0.00000 0.00000 0.00000 2.16898 A40 2.12817 0.00000 0.00000 0.00001 0.00001 2.12818 A41 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 A42 2.11560 0.00000 0.00000 0.00001 0.00001 2.11561 A43 2.10085 -0.00000 0.00000 -0.00001 -0.00001 2.10083 A44 2.19279 -0.00000 0.00000 -0.00000 -0.00000 2.19278 A45 2.02782 0.00000 0.00000 0.00000 0.00000 2.02782 A46 2.13211 -0.00000 0.00000 -0.00000 -0.00000 2.13211 A47 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A48 1.94508 0.00000 0.00000 0.00000 0.00000 1.94508 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19564 -0.00000 0.00000 -0.00000 -0.00000 2.19564 A51 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A52 1.93193 0.00000 0.00000 -0.00000 -0.00000 1.93193 A53 2.10260 -0.00000 0.00000 0.00000 0.00000 2.10260 A54 2.24859 -0.00000 0.00000 0.00000 0.00000 2.24860 A55 1.99686 0.00000 0.00000 -0.00000 -0.00000 1.99686 A56 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A57 2.20841 -0.00000 0.00000 0.00000 0.00000 2.20841 A58 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A59 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 -0.00000 0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A62 2.10217 -0.00000 0.00000 -0.00000 -0.00000 2.10217 A63 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A64 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 -0.00000 0.00000 0.00000 0.00000 2.09943 A66 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A67 2.09649 -0.00000 0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 -0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A71 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A72 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09956 A73 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A74 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A75 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A76 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A77 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D2 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D3 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00838 D4 3.12251 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0.00004 1.21683 D23 2.27331 0.00000 0.00000 0.00005 0.00005 2.27337 D24 0.12135 0.00000 0.00000 0.00006 0.00006 0.12141 D25 -1.95184 0.00000 0.00000 0.00006 0.00006 -1.95179 D26 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00409 D27 -3.13128 0.00000 0.00000 0.00000 0.00000 -3.13128 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D30 1.17320 -0.00000 0.00000 -0.00000 -0.00000 1.17320 D31 -1.31925 -0.00000 0.00000 -0.00001 -0.00001 -1.31926 D32 -2.62472 -0.00000 0.00000 -0.00001 -0.00001 -2.62473 D33 -3.00036 0.00000 0.00000 -0.00000 -0.00000 -3.00036 D34 0.79038 -0.00000 0.00000 -0.00001 -0.00001 0.79037 D35 -0.51509 0.00000 0.00000 -0.00001 -0.00001 -0.51511 D36 -0.90242 0.00000 0.00000 -0.00000 -0.00000 -0.90243 D37 2.88831 -0.00000 0.00000 -0.00001 -0.00001 2.88830 D38 1.58284 -0.00000 0.00000 -0.00001 -0.00001 1.58283 D39 -0.03396 0.00000 0.00000 0.00001 0.00001 -0.03395 D40 -2.58420 0.00000 0.00000 0.00000 0.00000 -2.58419 D41 2.44758 0.00000 0.00000 0.00002 0.00002 2.44759 D42 -0.10266 0.00000 0.00000 0.00001 0.00001 -0.10265 D43 0.07934 -0.00000 0.00000 -0.00001 -0.00001 0.07933 D44 2.67346 -0.00000 0.00000 -0.00001 -0.00001 2.67345 D45 -2.39485 0.00000 0.00000 -0.00000 -0.00000 -2.39485 D46 0.19927 0.00000 0.00000 0.00000 0.00000 0.19927 D47 -2.89188 -0.00000 0.00000 -0.00004 -0.00004 -2.89192 D48 0.26652 -0.00000 0.00000 -0.00003 -0.00003 0.26649 D49 -0.27039 -0.00000 0.00000 -0.00003 -0.00003 -0.27042 D50 2.88801 -0.00000 0.00000 -0.00002 -0.00002 2.88799 D51 2.28731 -0.00000 0.00000 -0.00004 -0.00004 2.28726 D52 -0.83748 -0.00000 0.00000 -0.00003 -0.00003 -0.83751 D53 0.05084 0.00000 0.00000 0.00005 0.00005 0.05089 D54 3.08343 0.00000 0.00000 0.00004 0.00004 3.08347 D55 -2.52206 0.00000 0.00000 0.00004 0.00004 -2.52202 D56 0.51053 0.00000 0.00000 0.00003 0.00003 0.51056 D57 1.21007 0.00000 0.00000 0.00006 0.00006 1.21013 D58 -2.04053 0.00000 0.00000 0.00005 0.00005 -2.04049 D59 -0.22674 0.00000 0.00000 0.00002 0.00002 -0.22673 D60 -2.56739 0.00000 0.00000 0.00001 0.00001 -2.56737 D61 2.28238 -0.00000 0.00000 -0.00000 -0.00000 2.28238 D62 -0.05827 -0.00000 0.00000 -0.00000 -0.00000 -0.05827 D63 3.13134 0.00000 0.00000 0.00001 0.00001 3.13135 D64 -0.20466 0.00000 0.00000 0.00001 0.00001 -0.20465 D65 -0.02725 0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 0.00000 0.00000 2.91993 D67 -2.84013 0.00000 0.00000 0.00001 0.00001 -2.84012 D68 0.47926 0.00000 0.00000 0.00002 0.00002 0.47927 D69 0.49219 0.00000 0.00000 0.00001 0.00001 0.49220 D70 -2.47162 0.00000 0.00000 0.00002 0.00002 -2.47160 D71 -0.25770 -0.00000 0.00000 -0.00001 -0.00001 -0.25770 D72 2.69418 -0.00000 0.00000 -0.00002 -0.00002 2.69417 D73 2.77577 -0.00000 0.00000 -0.00003 -0.00003 2.77574 D74 -0.25339 -0.00000 0.00000 -0.00001 -0.00001 -0.25340 D75 -0.06648 0.00000 0.00000 0.00002 0.00002 -0.06646 D76 3.05891 0.00000 0.00000 0.00002 0.00002 3.05893 D77 1.26684 0.00000 0.00000 0.00001 0.00001 1.26685 D78 -1.89096 0.00000 0.00000 0.00001 0.00001 -1.89095 D79 -2.68234 0.00000 0.00000 0.00002 0.00002 -2.68232 D80 0.44306 0.00000 0.00000 0.00002 0.00002 0.44307 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D83 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12163 D84 0.00999 -0.00000 0.00000 -0.00000 -0.00000 0.00998 D85 -2.95343 0.00000 0.00000 -0.00000 -0.00000 -2.95343 D86 0.18857 0.00000 0.00000 0.00000 0.00000 0.18857 D87 0.19856 0.00000 0.00000 0.00000 0.00000 0.19856 D88 -2.94263 0.00000 0.00000 0.00000 0.00000 -2.94263 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13238 D90 0.02164 0.00000 0.00000 0.00000 0.00000 0.02164 D91 0.00882 -0.00000 0.00000 -0.00000 -0.00000 0.00882 D92 -3.12035 0.00000 0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12459 0.00000 0.00000 0.00000 0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-5.985643D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702880 5.253426 7.299983 2 9 0 -1.095095 8.018762 3.886686 3 9 0 3.921122 9.708277 4.018071 4 8 0 3.114599 5.637898 4.848975 5 1 0 3.291229 5.419324 3.912282 6 7 0 5.239050 7.464261 0.932071 7 7 0 4.373459 6.037491 2.444560 8 7 0 4.968087 7.082790 3.068145 9 7 0 2.058790 7.509275 8.470578 10 7 0 -0.511711 9.399506 15.388682 11 6 0 4.559891 6.315739 1.166684 12 6 0 5.473142 7.920325 2.151343 13 6 0 4.956313 7.167514 4.518555 14 6 0 3.554944 6.926149 5.049144 15 6 0 2.442633 8.032165 4.944379 16 6 0 1.083248 7.559952 4.602641 17 6 0 0.139076 8.436373 4.210779 18 6 0 0.379427 9.855975 4.369496 19 6 0 1.668185 10.259560 4.336125 20 6 0 2.682289 9.397530 4.456952 21 6 0 3.103874 7.548837 6.300875 22 6 0 2.323016 6.880685 7.361963 23 6 0 1.047577 5.474336 8.868861 24 6 0 1.335557 6.724875 9.341055 25 6 0 0.939870 7.282836 10.648887 26 6 0 0.403868 6.470882 11.656250 27 6 0 0.026667 7.010271 12.875421 28 6 0 0.187878 8.381329 13.106347 29 6 0 0.728871 9.202113 12.110860 30 6 0 1.100496 8.651706 10.894273 31 6 0 -0.199014 8.944597 14.368638 32 1 0 4.193072 5.666437 0.385203 33 1 0 5.989667 8.831698 2.412222 34 1 0 0.852064 6.506197 4.686074 35 1 0 -0.453335 10.488394 4.671902 36 1 0 3.744870 8.323853 6.708291 37 1 0 0.485864 4.683652 9.344122 38 1 0 0.287486 5.404408 11.498590 39 1 0 -0.386114 6.374519 13.650266 40 1 0 0.854327 10.263546 12.292015 41 1 0 1.519945 9.281014 10.118617 42 1 0 5.344803 8.140579 4.805505 43 1 0 5.602129 6.386939 4.928632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208296 0.000000 3 F 5.961312 5.294729 0.000000 4 O 2.854507 4.931130 4.231886 0.000000 5 H 3.745249 5.098782 4.336251 0.977940 0.000000 6 N 7.612003 7.011320 4.036822 4.815706 4.105780 7 N 5.596596 5.992516 4.019354 2.743285 1.925503 8 N 5.649478 6.189364 2.981891 2.948641 2.508294 9 N 2.566286 5.587364 5.303650 4.211033 5.163803 10 N 9.355290 11.599255 12.208036 11.763726 12.728392 11 C 6.848969 6.502120 4.477471 4.013428 3.154580 12 C 6.916337 6.794324 3.014998 4.248460 3.757214 13 C 4.688807 6.143568 2.788831 2.416778 2.489225 14 C 3.360717 4.916094 2.989554 1.376068 1.905918 15 C 3.717190 3.692481 2.419364 2.488605 2.934668 16 C 3.602730 2.338435 3.607014 2.807376 3.151835 17 C 4.703171 1.342615 3.994840 4.134307 4.373529 18 C 5.614512 2.404719 3.562151 5.050074 5.326492 19 C 5.817821 3.585929 2.341110 4.869794 5.122675 20 C 5.120123 4.061384 1.350514 3.804656 4.061231 21 C 2.868783 4.866259 3.246885 2.399962 3.205512 22 C 1.742523 5.005623 4.661634 2.913114 3.869537 23 C 1.714526 5.990594 7.050792 4.523142 5.441017 24 C 2.542846 6.110022 6.627216 4.952302 5.916139 25 C 3.989467 7.100003 7.664094 6.408920 7.374511 26 C 4.706028 8.062814 9.010748 7.374342 8.331367 27 C 6.081259 9.114427 10.044832 8.708764 9.670902 28 C 6.767043 9.315558 9.914366 9.180213 10.145693 29 C 6.299632 8.506716 8.714350 8.433878 9.385726 30 C 4.982980 7.370721 7.506958 7.048778 7.999737 31 C 8.198038 10.560845 11.166600 10.608405 11.573449 32 H 7.361101 6.764505 5.441337 4.592295 3.648927 33 H 7.420969 7.282085 2.761525 4.940054 4.601744 34 H 3.020901 2.591969 4.485383 2.428899 2.780211 35 H 6.241872 2.669738 4.491320 6.024021 6.347776 36 H 3.734615 5.610686 3.030672 3.326958 4.057061 37 H 2.446277 6.588323 8.087933 5.294070 6.157610 38 H 4.433332 8.166239 9.364014 7.229417 8.159336 39 H 6.778410 9.926414 11.065505 9.500543 10.452922 40 H 7.123324 8.915653 8.841476 9.050100 9.981228 41 H 4.919312 6.875223 6.569997 6.601844 7.521216 42 H 5.274627 6.506255 2.259335 3.352479 3.524237 43 H 4.702372 6.971464 3.832256 2.599079 2.703610 6 7 8 9 10 6 N 0.000000 7 N 2.252230 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.182002 6.620931 6.150787 0.000000 10 N 15.678330 14.237919 13.681776 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811972 15.410905 12 C 1.322655 2.200077 1.340549 7.194407 14.602520 13 C 3.609828 2.432719 1.452929 4.912324 12.370964 14 C 4.480632 2.871156 2.438415 3.779514 11.382496 15 C 4.923522 3.735760 3.286256 3.585364 10.939892 16 C 5.545532 4.219086 4.204085 3.989385 11.057420 17 C 6.140412 5.177274 5.143651 4.763476 11.238179 18 C 6.414992 5.851367 5.517234 5.014593 11.064581 19 C 5.670304 5.359327 4.752788 4.980998 11.298259 20 C 4.764382 4.266103 3.537185 4.479224 11.388782 21 C 5.778424 4.332110 3.760722 2.408605 9.954178 22 C 7.084301 5.394084 5.047189 1.301525 8.877407 23 C 9.193523 7.256051 7.183719 2.306980 7.768295 24 C 9.300267 7.567232 7.257601 1.376982 6.865846 25 C 10.626964 8.980612 8.586862 2.459327 5.390087 26 C 11.805668 10.039956 9.744849 3.737049 4.831788 27 C 13.039120 11.342123 10.982056 4.876594 3.509241 28 C 13.212431 11.691294 11.193842 5.074558 2.595220 29 C 12.178963 10.804406 10.209464 4.229188 3.510289 30 C 10.852793 9.431015 8.869500 2.845658 4.833025 31 C 14.570698 13.097419 12.564489 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562972 16.160915 33 H 2.150385 3.228120 2.128976 7.341953 14.525111 34 H 5.852868 4.200511 4.460023 4.096929 11.170360 35 H 7.452178 6.933220 6.600151 5.442046 10.772115 36 H 6.027950 4.878726 4.035734 2.571393 9.727523 37 H 10.054210 8.034315 8.076761 3.349824 7.731180 38 H 11.849569 9.953463 9.787614 4.091069 5.633147 39 H 13.949282 12.179284 11.880673 5.839041 3.491191 40 H 12.494403 11.279016 10.588674 4.862111 3.493132 41 H 10.075959 8.806483 8.150523 2.479001 5.649358 42 H 3.933456 3.307650 2.068635 4.962780 12.160892 43 H 4.155111 2.793270 2.085097 5.134225 12.484680 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481050 2.537228 0.000000 14 C 4.056601 3.614571 1.517768 0.000000 15 C 4.658313 4.122807 2.692125 1.572095 0.000000 16 C 5.043898 5.040823 3.893804 2.590435 1.479087 17 C 5.771240 5.741066 4.991042 3.827765 2.451108 18 C 6.345673 5.883271 5.310172 4.373753 2.813111 19 C 5.827610 4.972222 4.517280 3.896137 2.435371 20 C 4.883512 3.909837 3.185584 2.686995 1.469435 21 C 5.477265 4.792708 2.598770 1.469025 1.584590 22 C 6.610920 6.176950 3.886065 2.620848 2.680472 23 C 8.506928 8.407944 6.088533 4.794255 4.887763 24 C 8.796822 8.380971 6.046678 4.835979 4.718622 25 C 10.195686 9.652212 7.329808 6.190554 5.946529 26 C 11.283953 10.869300 8.494513 7.334194 7.186334 27 C 12.574857 12.062261 9.703780 8.585245 8.353598 28 C 12.881642 12.172044 9.897550 8.852864 8.474878 29 C 11.949178 11.105992 8.924906 7.939429 7.460845 30 C 10.585374 9.802743 7.597363 6.570190 6.130775 31 C 14.277592 13.508692 11.258755 10.247892 9.829928 32 H 1.080214 3.136533 4.463223 4.873030 5.426489 33 H 3.150503 1.079563 2.876450 4.063539 4.430860 34 H 5.115698 5.457012 4.160561 2.759301 2.219282 35 H 7.404731 6.933349 6.349492 5.375705 3.807090 36 H 5.950309 4.890351 2.756747 2.177709 2.211852 37 H 9.280727 9.331937 7.031400 5.735405 5.865085 38 H 11.217497 10.981434 8.580640 7.388324 7.382916 39 H 13.427816 12.997908 10.609360 9.477106 9.302799 40 H 12.372929 11.386719 9.318712 8.419664 7.841527 41 H 9.908140 8.997594 6.901899 5.948627 5.402196 42 H 4.145738 2.666375 1.086333 2.176648 2.907513 43 H 3.904303 3.175098 1.092950 2.120433 3.562223 16 17 18 19 20 16 C 0.000000 17 C 1.346525 0.000000 18 C 2.412767 1.448527 0.000000 19 C 2.775080 2.382834 1.350886 0.000000 20 C 2.440256 2.729901 2.349680 1.336452 0.000000 21 C 2.639517 3.734467 4.059030 3.642727 2.644891 22 C 3.100369 4.137598 4.645939 4.582717 3.860398 23 C 4.748863 5.594351 6.315811 6.620364 6.126064 24 C 4.818048 5.539001 5.952678 6.136283 5.728109 25 C 6.054291 6.589473 6.809251 7.017286 6.771116 26 C 7.169452 7.705084 8.034691 8.338874 8.098541 27 C 8.358074 8.781937 8.976260 9.282890 9.144504 28 C 8.590074 8.895872 8.862496 9.090427 9.059071 29 C 7.693870 7.958988 7.776784 7.902342 7.901666 30 C 6.385676 6.755723 6.674049 6.776192 6.670639 31 C 9.946664 10.176182 10.057239 10.289163 10.331919 32 H 5.571641 6.224344 6.926089 6.563658 5.725614 33 H 5.521614 6.133555 6.029499 4.941194 3.929356 34 H 1.082038 2.111833 3.397738 3.856975 3.429581 35 H 3.307818 2.185034 1.088529 2.160083 3.326910 36 H 3.478727 4.387707 4.375337 3.699561 2.711159 37 H 5.577778 6.368232 7.177128 7.587402 7.136480 38 H 7.268681 7.894747 8.405289 8.762405 8.441846 39 H 9.242499 9.676310 9.941795 10.298879 10.152374 40 H 8.154036 8.316040 7.947198 7.997411 8.091949 41 H 5.794718 6.125583 5.889292 5.866579 5.780923 42 H 4.305709 5.247932 5.271399 4.269417 2.964860 43 H 4.680013 5.878813 6.294718 5.551953 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539836 1.475911 0.000000 26 C 6.093609 4.721437 3.029357 2.508522 1.400482 27 C 7.279005 5.973963 4.410656 3.779733 2.421918 28 C 7.450538 6.309413 5.210180 4.270647 2.794868 29 C 6.490753 5.521082 4.950601 3.765181 2.421881 30 C 5.131193 4.136216 3.768391 2.486044 1.399935 31 C 8.828703 7.727474 6.621499 5.706019 4.230254 32 H 6.302773 7.324390 9.050054 9.460072 10.887574 33 H 5.009507 6.461480 8.796835 8.608610 9.784788 34 H 2.960630 3.076414 4.312617 4.685130 6.013819 35 H 4.893698 5.287733 6.708798 6.258211 6.923942 36 H 1.085133 2.128777 4.479196 3.910623 4.947731 37 H 4.931999 3.482963 1.080081 2.211013 2.943517 38 H 6.288629 4.840915 2.738267 2.738073 2.162428 39 H 8.220255 6.865737 5.072242 4.653622 3.404636 40 H 6.951537 6.156802 5.889980 4.632703 3.404676 41 H 4.481565 3.742411 4.034330 2.678142 2.147181 42 H 2.758270 4.153795 6.487362 6.216872 7.367786 43 H 3.078041 4.113085 6.091157 6.147139 7.433748 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918125 13.235194 13.610279 12.727636 11.354136 33 H 11.055617 12.180045 12.174888 11.039781 9.791914 34 H 6.984661 8.246259 8.652067 7.900037 6.573177 35 H 8.102859 8.923310 8.717266 7.641350 6.671260 36 H 6.251248 7.320111 7.320562 6.249428 4.962121 37 H 2.923500 4.253716 5.283554 5.303808 4.304206 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084066 2.147630 41 H 3.392165 3.871191 3.392693 2.145007 1.083332 42 H 8.610078 9.730556 9.775266 8.706428 7.439657 43 H 8.502341 9.727578 10.008333 9.124595 7.809144 31 32 33 34 35 31 C 0.000000 32 H 15.019094 0.000000 33 H 13.463595 4.165985 0.000000 34 H 10.040050 5.510447 6.080569 0.000000 35 H 9.822152 7.950859 7.025886 4.190723 0.000000 36 H 8.638314 6.873440 4.873728 3.970084 5.143641 37 H 6.623479 9.745331 9.774935 5.015295 7.510443 38 H 4.583317 11.782598 11.261584 6.924093 8.543968 39 H 2.675138 14.051057 13.152260 9.050257 9.876209 40 H 2.676101 13.192907 11.226407 8.483397 7.734769 41 H 4.596811 10.721479 8.920136 6.136628 5.917627 42 H 11.083044 5.194894 2.573188 4.782277 6.256876 43 H 11.371393 4.811165 3.529781 4.757750 7.318230 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589661 2.280477 0.000000 39 H 8.309991 4.707681 2.454499 0.000000 40 H 6.579942 6.321476 4.956013 4.302101 0.000000 41 H 4.182915 4.775448 4.295504 4.955130 2.476303 42 H 2.492783 7.493909 8.823859 10.686074 8.984387 43 H 3.219974 6.969498 8.507358 10.579513 9.580664 41 42 43 41 H 0.000000 42 H 6.645246 0.000000 43 H 7.209427 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251297 0.0642732 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1509494420 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1168236550 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000018 -0.000019 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1874 1806. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2498 1753. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 4 cycles NFock= 4 Conv=0.99D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001655 -0.000000366 0.000000148 2 9 -0.000000131 -0.000002559 -0.000000226 3 9 -0.000001234 0.000001182 -0.000000072 4 8 0.000001486 0.000000741 -0.000000126 5 1 0.000001823 0.000000625 0.000000476 6 7 0.000000505 0.000002087 0.000000070 7 7 0.000001444 0.000001189 0.000000290 8 7 0.000000815 0.000001900 0.000000229 9 7 0.000000053 0.000000118 -0.000000047 10 7 -0.000001793 -0.000001321 -0.000000096 11 6 0.000001203 0.000001376 0.000000354 12 6 -0.000000298 0.000002124 -0.000000074 13 6 0.000000556 0.000002009 -0.000000027 14 6 0.000000454 0.000000377 0.000000361 15 6 -0.000000370 0.000000467 -0.000000531 16 6 0.000000280 -0.000000883 0.000000117 17 6 -0.000000580 -0.000001748 -0.000000050 18 6 -0.000001832 -0.000001793 -0.000000256 19 6 -0.000001482 0.000000264 -0.000000361 20 6 -0.000001441 -0.000000591 0.000000298 21 6 0.000000308 0.000000647 0.000000055 22 6 0.000000418 0.000000178 0.000000121 23 6 0.000001401 -0.000000813 -0.000000030 24 6 0.000000565 -0.000000414 0.000000018 25 6 -0.000000017 -0.000000652 -0.000000065 26 6 0.000000551 -0.000001132 -0.000000014 27 6 0.000000012 -0.000001210 0.000000078 28 6 -0.000000899 -0.000001011 -0.000000108 29 6 -0.000001403 -0.000000558 -0.000000167 30 6 -0.000000976 -0.000000440 -0.000000107 31 6 -0.000001342 -0.000001420 -0.000000499 32 1 0.000001746 0.000001071 0.000000301 33 1 -0.000000706 0.000002433 0.000000189 34 1 0.000000957 -0.000001004 0.000000034 35 1 -0.000002043 -0.000002092 -0.000000453 36 1 -0.000000564 0.000001066 0.000000049 37 1 0.000002022 -0.000001032 0.000000097 38 1 0.000001352 -0.000001007 0.000000061 39 1 0.000000554 -0.000001415 -0.000000121 40 1 -0.000002217 -0.000000666 -0.000000265 41 1 -0.000001411 -0.000000277 -0.000000104 42 1 -0.000000296 0.000002133 0.000000145 43 1 0.000000873 0.000002419 0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002559 RMS 0.000001022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000485 RMS 0.000000099 Search for a local minimum. Step number 70 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 70 DE= 9.96D-11 DEPred=-5.99D-11 R=-1.66D+00 Trust test=-1.66D+00 RLast= 2.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00170 0.00224 0.00304 0.00952 0.01102 Eigenvalues --- 0.01253 0.01535 0.01556 0.01585 0.01810 Eigenvalues --- 0.01876 0.01951 0.01984 0.02061 0.02099 Eigenvalues --- 0.02107 0.02140 0.02154 0.02163 0.02197 Eigenvalues --- 0.02213 0.02222 0.02231 0.02253 0.02384 Eigenvalues --- 0.02448 0.02521 0.02542 0.02592 0.02751 Eigenvalues --- 0.02890 0.03387 0.04987 0.05228 0.05488 Eigenvalues --- 0.05661 0.05972 0.06556 0.06937 0.07207 Eigenvalues --- 0.07686 0.08260 0.09181 0.10198 0.12234 Eigenvalues --- 0.13000 0.15029 0.15830 0.15894 0.15964 Eigenvalues --- 0.16000 0.16001 0.16009 0.16019 0.16113 Eigenvalues --- 0.16788 0.17775 0.19417 0.20528 0.20802 Eigenvalues --- 0.22020 0.22619 0.22811 0.22946 0.23821 Eigenvalues --- 0.23964 0.24406 0.24576 0.24689 0.24992 Eigenvalues --- 0.25027 0.25351 0.25526 0.26009 0.27870 Eigenvalues --- 0.29221 0.29958 0.30451 0.30881 0.32295 Eigenvalues --- 0.33223 0.33828 0.34369 0.34735 0.34980 Eigenvalues --- 0.35085 0.35172 0.35254 0.35349 0.35415 Eigenvalues --- 0.35433 0.35450 0.35621 0.35644 0.35773 Eigenvalues --- 0.35991 0.36119 0.36670 0.40580 0.41180 Eigenvalues --- 0.42227 0.42544 0.44122 0.45824 0.46582 Eigenvalues --- 0.46657 0.47915 0.48441 0.49036 0.50404 Eigenvalues --- 0.50604 0.51303 0.52136 0.52586 0.53356 Eigenvalues --- 0.55050 0.56513 0.56780 0.58307 0.60885 Eigenvalues --- 0.64499 0.68297 1.28422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.58989880D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.54142 0.45858 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 -0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 -0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 -0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 -0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86816 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 -0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97083 0.00000 0.00001 0.00000 0.00001 2.97084 R22 2.77606 -0.00000 -0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 -0.00000 -0.00000 -0.00000 2.79507 R24 2.77683 -0.00000 -0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54456 -0.00000 0.00000 0.00000 0.00000 2.54456 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 -0.00000 0.00000 -0.00000 2.73732 R29 2.55280 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 0.00000 2.05702 R31 2.52553 0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 0.00000 -0.00000 0.00000 0.00000 2.79147 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 -0.00000 -0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 0.00000 0.00000 -0.00000 0.00000 2.78907 R37 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 -0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 -0.00000 0.00000 2.64502 R42 2.04837 -0.00000 -0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 -0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 -0.00000 -0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 -0.00000 -0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86583 A3 1.79405 -0.00000 -0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 -0.00000 -0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 0.00000 -0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 -0.00000 -0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94978 -0.00000 -0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 -0.00000 -0.00000 0.00000 0.00000 2.15859 A11 2.12384 -0.00000 -0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 -0.00000 -0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 -0.00000 -0.00000 0.00000 -0.00000 1.92537 A16 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 0.00000 -0.00000 -0.00000 -0.00000 1.90511 A18 1.96091 -0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87637 0.00000 -0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 -0.00000 0.00000 -0.00000 0.00000 1.90636 A21 1.97522 0.00000 -0.00000 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-0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 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 0.000017 0.000004 NO Predicted change in Energy=-4.735871D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702867 5.253431 7.299980 2 9 0 -1.095082 8.018758 3.886650 3 9 0 3.921137 9.708284 4.018108 4 8 0 3.114599 5.637900 4.848978 5 1 0 3.291242 5.419319 3.912290 6 7 0 5.239018 7.464269 0.932074 7 7 0 4.373479 6.037476 2.444570 8 7 0 4.968087 7.082789 3.068150 9 7 0 2.058790 7.509276 8.470581 10 7 0 -0.511696 9.399498 15.388693 11 6 0 4.559891 6.315729 1.166693 12 6 0 5.473110 7.920338 2.151343 13 6 0 4.956315 7.167514 4.518559 14 6 0 3.554945 6.926149 5.049149 15 6 0 2.442634 8.032169 4.944380 16 6 0 1.083253 7.559954 4.602635 17 6 0 0.139086 8.436372 4.210754 18 6 0 0.379434 9.855975 4.369460 19 6 0 1.668192 10.259566 4.336108 20 6 0 2.682293 9.397533 4.456958 21 6 0 3.103872 7.548838 6.300878 22 6 0 2.323012 6.880687 7.361965 23 6 0 1.047566 5.474341 8.868858 24 6 0 1.335553 6.724877 9.341056 25 6 0 0.939869 7.282836 10.648890 26 6 0 0.403868 6.470880 11.656252 27 6 0 0.026670 7.010268 12.875425 28 6 0 0.187884 8.381324 13.106354 29 6 0 0.728878 9.202110 12.110868 30 6 0 1.100499 8.651705 10.894279 31 6 0 -0.199003 8.944590 14.368647 32 1 0 4.193081 5.666418 0.385216 33 1 0 5.989615 8.831723 2.412218 34 1 0 0.852067 6.506200 4.686075 35 1 0 -0.453336 10.488395 4.671841 36 1 0 3.744869 8.323854 6.708294 37 1 0 0.485849 4.683659 9.344117 38 1 0 0.287483 5.404407 11.498589 39 1 0 -0.386111 6.374514 13.650269 40 1 0 0.854337 10.263543 12.292026 41 1 0 1.519948 9.281014 10.118624 42 1 0 5.344807 8.140577 4.805510 43 1 0 5.602130 6.386937 4.928636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208299 0.000000 3 F 5.961302 5.294736 0.000000 4 O 2.854507 4.931122 4.231888 0.000000 5 H 3.745250 5.098782 4.336264 0.977940 0.000000 6 N 7.611990 7.011262 4.036833 4.815695 4.105769 7 N 5.596597 5.992514 4.019387 2.743286 1.925501 8 N 5.649477 6.189345 2.981904 2.948639 2.508289 9 N 2.566286 5.587388 5.303630 4.211032 5.163805 10 N 9.355290 11.599301 12.208012 11.763725 12.728393 11 C 6.848962 6.502091 4.477500 4.013421 3.154572 12 C 6.916327 6.794270 3.014993 4.248451 3.757203 13 C 4.688810 6.143560 2.788827 2.416778 2.489220 14 C 3.360717 4.916091 2.989551 1.376067 1.905918 15 C 3.717189 3.692479 2.419362 2.488607 2.934677 16 C 3.602727 2.338435 3.607018 2.807373 3.151842 17 C 4.703175 1.342615 3.994845 4.134302 4.373532 18 C 5.614520 2.404718 3.562151 5.050071 5.326495 19 C 5.817829 3.585933 2.341110 4.869797 5.122685 20 C 5.120120 4.061383 1.350514 3.804656 4.061239 21 C 2.868783 4.866265 3.246870 2.399961 3.205512 22 C 1.742523 5.005635 4.661618 2.913114 3.869538 23 C 1.714526 5.990609 7.050777 4.523142 5.441018 24 C 2.542846 6.110046 6.627197 4.952301 5.916140 25 C 3.989467 7.100035 7.664073 6.408919 7.374512 26 C 4.706027 8.062847 9.010728 7.374341 8.331367 27 C 6.081258 9.114465 10.044811 8.708763 9.670902 28 C 6.767043 9.315600 9.914343 9.180212 10.145695 29 C 6.299632 8.506757 8.714327 8.433878 9.385728 30 C 4.982981 7.370757 7.506935 7.048778 7.999740 31 C 8.198037 10.560890 11.166576 10.608404 11.573450 32 H 7.361093 6.764481 5.441373 4.592289 3.648921 33 H 7.420957 7.282018 2.761493 4.940043 4.601731 34 H 3.020893 2.591968 4.485389 2.428895 2.780221 35 H 6.241889 2.669733 4.491320 6.024022 6.347780 36 H 3.734616 5.610693 3.030647 3.326957 4.057060 37 H 2.446277 6.588337 8.087919 5.294070 6.157611 38 H 4.433331 8.166269 9.363995 7.229414 8.159334 39 H 6.778409 9.926452 11.065484 9.500542 10.452922 40 H 7.123324 8.915696 8.841453 9.050100 9.981231 41 H 4.919313 6.875258 6.569974 6.601845 7.521220 42 H 5.274630 6.506251 2.259323 3.352478 3.524233 43 H 4.702378 6.971457 3.832251 2.599079 2.703599 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181991 6.620936 6.150785 0.000000 10 N 15.678318 14.237923 13.681774 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811968 15.410903 12 C 1.322655 2.200078 1.340549 7.194395 14.602508 13 C 3.609829 2.432717 1.452929 4.912324 12.370962 14 C 4.480623 2.871162 2.438414 3.779512 11.382495 15 C 4.923502 3.735775 3.286255 3.585366 10.939897 16 C 5.545499 4.219096 4.204077 3.989392 11.057434 17 C 6.140361 5.177277 5.143635 4.763497 11.238214 18 C 6.414939 5.851370 5.517219 5.014622 11.064628 19 C 5.670267 5.359341 4.752781 4.981017 11.298287 20 C 4.764364 4.266122 3.537185 4.479223 11.388784 21 C 5.778413 4.332115 3.760721 2.408605 9.954179 22 C 7.084289 5.394088 5.047188 1.301525 8.877407 23 C 9.193510 7.256052 7.183718 2.306980 7.768295 24 C 9.300254 7.567234 7.257600 1.376982 6.865846 25 C 10.626952 8.980616 8.586860 2.459327 5.390087 26 C 11.805656 10.039957 9.744846 3.737049 4.831788 27 C 13.039108 11.342125 10.982054 4.876594 3.509241 28 C 13.212420 11.691298 11.193840 5.074558 2.595219 29 C 12.178953 10.804413 10.209464 4.229189 3.510288 30 C 10.852782 9.431021 8.869499 2.845659 4.833025 31 C 14.570687 13.097424 12.564487 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562970 16.160914 33 H 2.150385 3.228120 2.128975 7.341935 14.525093 34 H 5.852842 4.200522 4.460017 4.096930 11.170366 35 H 7.452120 6.933222 6.600137 5.442091 10.772187 36 H 6.027943 4.878731 4.035734 2.571391 9.727522 37 H 10.054197 8.034316 8.076759 3.349824 7.731179 38 H 11.849556 9.953462 9.787611 4.091068 5.633147 39 H 13.949270 12.179285 11.880670 5.839040 3.491191 40 H 12.494394 11.279024 10.588674 4.862112 3.493132 41 H 10.075949 8.806491 8.150524 2.479002 5.649358 42 H 3.933458 3.307650 2.068635 4.962781 12.160891 43 H 4.155118 2.793258 2.085096 5.134226 12.484678 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056599 3.614560 1.517768 0.000000 15 C 4.658311 4.122783 2.692126 1.572099 0.000000 16 C 5.043888 5.040788 3.893801 2.590434 1.479085 17 C 5.771218 5.741017 4.991037 3.827764 2.451106 18 C 6.345650 5.883219 5.310169 4.373755 2.813111 19 C 5.827603 4.972180 4.517281 3.896144 2.435375 20 C 4.883517 3.909811 3.185585 2.686996 1.469433 21 C 5.477262 4.792696 2.598771 1.469024 1.584592 22 C 6.610915 6.176938 3.886066 2.620847 2.680473 23 C 8.506921 8.407934 6.088535 4.794254 4.887763 24 C 8.796816 8.380959 6.046679 4.835978 4.718623 25 C 10.195681 9.652201 7.329809 6.190553 5.946532 26 C 11.283947 10.869289 8.494512 7.334192 7.186336 27 C 12.574852 12.062250 9.703779 8.585243 8.353601 28 C 12.881639 12.172032 9.897549 8.852863 8.474882 29 C 11.949177 11.105981 8.924906 7.939428 7.460849 30 C 10.585372 9.802731 7.597364 6.570189 6.130779 31 C 14.277590 13.508681 11.258753 10.247891 9.829932 32 H 1.080213 3.136533 4.463221 4.873030 5.426492 33 H 3.150503 1.079563 2.876452 4.063525 4.430824 34 H 5.115690 5.456985 4.160559 2.759299 2.219281 35 H 7.404705 6.933295 6.349494 5.375712 3.807094 36 H 5.950309 4.890342 2.756749 2.177708 2.211852 37 H 9.280719 9.331927 7.031402 5.735404 5.865085 38 H 11.217489 10.981423 8.580639 7.388321 7.382918 39 H 13.427810 12.997897 10.609359 9.477103 9.302802 40 H 12.372930 11.386708 9.318712 8.419664 7.841531 41 H 9.908140 8.997583 6.901900 5.948628 5.402200 42 H 4.145739 2.666378 1.086333 2.176649 2.907515 43 H 3.904299 3.175110 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775085 2.382838 1.350887 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639518 3.734474 4.059042 3.642739 2.644889 22 C 3.100372 4.137610 4.645957 4.582731 3.860396 23 C 4.748865 5.594363 6.315829 6.620376 6.126061 24 C 4.818055 5.539021 5.952706 6.136301 5.728107 25 C 6.054301 6.589499 6.809286 7.017307 6.771115 26 C 7.169461 7.705110 8.034725 8.338896 8.098540 27 C 8.358085 8.781967 8.976299 9.282913 9.144504 28 C 8.590086 8.895904 8.862539 9.090452 9.059073 29 C 7.693882 7.959021 7.776828 7.902368 7.901668 30 C 6.385688 6.755753 6.674089 6.776216 6.670639 31 C 9.946677 10.176216 10.057284 10.289190 10.331921 32 H 5.571636 6.224328 6.926073 6.563659 5.725625 33 H 5.521567 6.133492 6.029429 4.941131 3.929310 34 H 1.082038 2.111833 3.397737 3.856980 3.429581 35 H 3.307818 2.185032 1.088529 2.160084 3.326909 36 H 3.478727 4.387715 4.375351 3.699572 2.711156 37 H 5.577779 6.368243 7.177144 7.587413 7.136477 38 H 7.268688 7.894770 8.405320 8.762424 8.441845 39 H 9.242510 9.676339 9.941833 10.298903 10.152375 40 H 8.154050 8.316074 7.947245 7.997438 8.091951 41 H 5.794729 6.125613 5.889333 5.866604 5.780924 42 H 4.305708 5.247929 5.271400 4.269420 2.964861 43 H 4.680010 5.878809 6.294717 5.551955 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539836 1.475911 0.000000 26 C 6.093608 4.721437 3.029357 2.508522 1.400482 27 C 7.279005 5.973962 4.410655 3.779733 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490754 5.521082 4.950601 3.765181 2.421881 30 C 5.131194 4.136216 3.768391 2.486044 1.399935 31 C 8.828704 7.727474 6.621498 5.706019 4.230254 32 H 6.302772 7.324386 9.050047 9.460068 10.887571 33 H 5.009488 6.461463 8.796821 8.608594 9.784771 34 H 2.960627 3.076411 4.312613 4.685129 6.013821 35 H 4.893719 5.287762 6.708830 6.258255 6.923997 36 H 1.085133 2.128777 4.479196 3.910622 4.947730 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288628 4.840914 2.738267 2.738073 2.162428 39 H 8.220254 6.865736 5.072241 4.653622 3.404636 40 H 6.951538 6.156803 5.889980 4.632703 3.404676 41 H 4.481566 3.742412 4.034330 2.678142 2.147181 42 H 2.758272 4.153797 6.487364 6.216872 7.367787 43 H 3.078043 4.113088 6.091160 6.147140 7.433748 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918119 13.235190 13.610278 12.727637 11.354136 33 H 11.055601 12.180029 12.174870 11.039762 9.791895 34 H 6.984663 8.246262 8.652071 7.900042 6.573181 35 H 8.102915 8.923372 8.717334 7.641419 6.671324 36 H 6.251247 7.320110 7.320560 6.249427 4.962121 37 H 2.923500 4.253715 5.283553 5.303807 4.304205 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610078 9.730555 9.775265 8.706429 7.439657 43 H 8.502341 9.727577 10.008332 9.124595 7.809145 31 32 33 34 35 31 C 0.000000 32 H 15.019093 0.000000 33 H 13.463577 4.165985 0.000000 34 H 10.040055 5.510444 6.080533 0.000000 35 H 9.822223 7.950837 7.025815 4.190723 0.000000 36 H 8.638312 6.873440 4.873714 3.970080 5.143666 37 H 6.623477 9.745322 9.774922 5.015290 7.510472 38 H 4.583317 11.782590 11.261570 6.924093 8.544018 39 H 2.675138 14.051051 13.152245 9.050260 9.876270 40 H 2.676101 13.192911 11.226388 8.483403 7.734842 41 H 4.596810 10.721482 8.920116 6.136632 5.917691 42 H 11.083043 5.194896 2.573190 4.782276 6.256882 43 H 11.371391 4.811158 3.529799 4.757747 7.318235 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589660 2.280478 0.000000 39 H 8.309990 4.707680 2.454499 0.000000 40 H 6.579941 6.321475 4.956013 4.302101 0.000000 41 H 4.182915 4.775447 4.295504 4.955130 2.476303 42 H 2.492786 7.493911 8.823858 10.686073 8.984387 43 H 3.219977 6.969502 8.507357 10.579512 9.580664 41 42 43 41 H 0.000000 42 H 6.645248 0.000000 43 H 7.209429 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251295 0.0642732 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1509276186 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1168018336 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000014 0.000013 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3337 1233. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3177 1123. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001736 -0.000000296 0.000000143 2 9 -0.000000175 -0.000002574 -0.000000174 3 9 -0.000001385 0.000001091 -0.000000131 4 8 0.000001548 0.000000605 0.000000165 5 1 0.000001743 0.000000612 0.000000184 6 7 0.000000590 0.000001786 0.000000223 7 7 0.000001061 0.000001449 0.000000241 8 7 0.000000631 0.000001858 0.000000133 9 7 -0.000000062 0.000000033 -0.000000094 10 7 -0.000001751 -0.000001455 -0.000000393 11 6 0.000001235 0.000001416 0.000000184 12 6 0.000000091 0.000002053 0.000000107 13 6 0.000000351 0.000001887 0.000000241 14 6 0.000000501 0.000000939 0.000000101 15 6 -0.000000080 0.000000007 0.000000158 16 6 0.000000101 -0.000000906 -0.000000123 17 6 -0.000000430 -0.000001784 -0.000000227 18 6 -0.000001458 -0.000001220 -0.000000215 19 6 -0.000001955 -0.000000785 -0.000000172 20 6 -0.000001223 0.000000352 -0.000000144 21 6 0.000000066 0.000000668 0.000000023 22 6 0.000000517 0.000000179 0.000000034 23 6 0.000001475 -0.000000708 0.000000103 24 6 0.000000459 -0.000000456 0.000000080 25 6 0.000000033 -0.000000639 -0.000000041 26 6 0.000000579 -0.000000967 -0.000000067 27 6 0.000000083 -0.000001401 -0.000000137 28 6 -0.000000863 -0.000001120 -0.000000323 29 6 -0.000001365 -0.000000593 -0.000000349 30 6 -0.000000961 -0.000000580 -0.000000153 31 6 -0.000001524 -0.000001034 0.000000282 32 1 0.000001721 0.000001076 0.000000240 33 1 -0.000000622 0.000002445 0.000000124 34 1 0.000000910 -0.000001108 -0.000000017 35 1 -0.000001983 -0.000002105 -0.000000229 36 1 -0.000000533 0.000001108 0.000000042 37 1 0.000002012 -0.000001081 0.000000112 38 1 0.000001352 -0.000001059 0.000000056 39 1 0.000000511 -0.000001426 -0.000000021 40 1 -0.000002245 -0.000000577 -0.000000212 41 1 -0.000001406 -0.000000266 -0.000000124 42 1 -0.000000292 0.000002185 0.000000117 43 1 0.000001007 0.000002391 0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002574 RMS 0.000001007 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 0.000000093 Search for a local minimum. Step number 71 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 71 DE= -7.59D-11 DEPred=-4.74D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00149 0.00264 0.00288 0.00929 0.01104 Eigenvalues --- 0.01229 0.01541 0.01564 0.01585 0.01810 Eigenvalues --- 0.01877 0.01961 0.01979 0.02068 0.02099 Eigenvalues --- 0.02118 0.02142 0.02154 0.02163 0.02197 Eigenvalues --- 0.02213 0.02224 0.02232 0.02251 0.02371 Eigenvalues --- 0.02460 0.02535 0.02579 0.02593 0.02800 Eigenvalues --- 0.02860 0.03385 0.04914 0.05236 0.05469 Eigenvalues --- 0.05702 0.05946 0.06535 0.06781 0.07230 Eigenvalues --- 0.07635 0.08266 0.09185 0.10055 0.12125 Eigenvalues --- 0.13141 0.15101 0.15838 0.15883 0.15966 Eigenvalues --- 0.15997 0.16002 0.16009 0.16023 0.16117 Eigenvalues --- 0.16748 0.17768 0.19453 0.20576 0.20787 Eigenvalues --- 0.22022 0.22464 0.22845 0.22940 0.23803 Eigenvalues --- 0.23997 0.24420 0.24592 0.24714 0.24980 Eigenvalues --- 0.25020 0.25375 0.25705 0.26017 0.27923 Eigenvalues --- 0.29232 0.30139 0.30561 0.31069 0.32391 Eigenvalues --- 0.33255 0.33860 0.34385 0.34746 0.34982 Eigenvalues --- 0.35071 0.35171 0.35256 0.35352 0.35416 Eigenvalues --- 0.35432 0.35451 0.35640 0.35658 0.35773 Eigenvalues --- 0.35991 0.36122 0.36761 0.40475 0.41263 Eigenvalues --- 0.42208 0.42547 0.44386 0.45833 0.46623 Eigenvalues --- 0.46782 0.47965 0.48591 0.49075 0.50496 Eigenvalues --- 0.50838 0.51357 0.52117 0.52631 0.53356 Eigenvalues --- 0.55200 0.56505 0.56793 0.58330 0.60923 Eigenvalues --- 0.64515 0.68411 1.28403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.70530271D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.44849 0.55151 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 -0.00000 0.00000 -0.00000 2.55210 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 0.00000 2.60039 R7 2.56014 -0.00000 -0.00000 0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 0.00000 2.49946 R9 2.55993 0.00000 -0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 -0.00000 -0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 -0.00000 -0.00000 0.00000 -0.00000 2.45953 R14 2.60212 0.00000 -0.00000 0.00000 0.00000 2.60212 R15 2.19177 -0.00000 -0.00000 0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86817 -0.00000 -0.00000 0.00000 -0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 -0.00000 0.00000 2.06538 R21 2.97084 0.00000 -0.00000 0.00000 -0.00000 2.97083 R22 2.77605 -0.00000 0.00000 -0.00000 0.00000 2.77605 R23 2.79507 0.00000 0.00000 -0.00000 0.00000 2.79507 R24 2.77683 0.00000 0.00000 -0.00000 0.00000 2.77683 R25 2.99444 -0.00000 -0.00000 0.00000 -0.00000 2.99444 R26 2.54456 -0.00000 -0.00000 0.00000 -0.00000 2.54456 R27 2.04476 0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 0.00000 0.00000 -0.00000 0.00000 2.73732 R29 2.55281 -0.00000 -0.00000 0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 -0.00000 0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 -0.00000 0.00000 -0.00000 2.52553 R32 2.79147 -0.00000 -0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 -0.00000 -0.00000 0.00000 0.00000 2.58399 R35 2.04106 0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 -0.00000 0.00000 0.00000 2.78907 R37 2.64653 0.00000 -0.00000 0.00000 0.00000 2.64653 R38 2.64549 -0.00000 -0.00000 0.00000 0.00000 2.64549 R39 2.61821 0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 -0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 0.00000 -0.00000 0.00000 2.04837 R43 2.64383 0.00000 -0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 0.00000 0.00000 -0.00000 0.00000 2.61926 R46 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86583 0.00000 -0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 -0.00000 0.00000 -0.00000 0.00000 1.79344 A5 1.90991 0.00000 0.00000 -0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 -0.00000 0.00000 2.09551 A7 2.27751 0.00000 -0.00000 0.00000 -0.00000 2.27751 A8 1.94977 0.00000 0.00000 -0.00000 0.00000 1.94977 A9 2.00075 0.00000 -0.00000 0.00000 -0.00000 2.00075 A10 2.15859 0.00000 -0.00000 0.00000 0.00000 2.15859 A11 2.12384 -0.00000 0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 0.00000 -0.00000 0.00000 0.00000 1.92659 A13 2.21247 0.00000 -0.00000 0.00000 -0.00000 2.21247 A14 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 0.00000 0.00000 -0.00000 0.00000 1.92537 A16 1.88917 -0.00000 -0.00000 0.00000 -0.00000 1.88917 A17 1.90511 -0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 -0.00000 0.00000 0.00000 1.96091 A19 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 0.00000 -0.00000 0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 -0.00000 -0.00000 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0.00000 2.11860 A59 2.08773 -0.00000 -0.00000 0.00000 0.00000 2.08773 A60 2.07686 0.00000 -0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A62 2.10217 -0.00000 -0.00000 0.00000 0.00000 2.10217 A63 2.07330 -0.00000 -0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A65 2.09943 0.00000 0.00000 -0.00000 0.00000 2.09943 A66 2.09491 -0.00000 -0.00000 0.00000 -0.00000 2.09491 A67 2.09649 -0.00000 -0.00000 0.00000 -0.00000 2.09649 A68 2.09259 0.00000 0.00000 -0.00000 0.00000 2.09259 A69 2.09410 0.00000 0.00000 -0.00000 0.00000 2.09410 A70 2.08892 -0.00000 0.00000 -0.00000 0.00000 2.08892 A71 2.09471 -0.00000 -0.00000 0.00000 -0.00000 2.09471 A72 2.09956 0.00000 -0.00000 0.00000 -0.00000 2.09956 A73 2.10759 0.00000 -0.00000 0.00000 0.00000 2.10759 A74 2.07937 -0.00000 -0.00000 0.00000 0.00000 2.07937 A75 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 0.00000 -0.00000 0.00000 0.00000 3.14138 A77 3.14159 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-0.00000 -0.00000 0.00088 D110 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 -0.00000 -0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.535614D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702873 5.253429 7.299984 2 9 0 -1.095085 8.018745 3.886653 3 9 0 3.921129 9.708279 4.018097 4 8 0 3.114602 5.637898 4.848980 5 1 0 3.291236 5.419322 3.912289 6 7 0 5.239035 7.464273 0.932075 7 7 0 4.373458 6.037495 2.444565 8 7 0 4.968086 7.082795 3.068150 9 7 0 2.058791 7.509276 8.470582 10 7 0 -0.511700 9.399503 15.388691 11 6 0 4.559882 6.315748 1.166689 12 6 0 5.473131 7.920334 2.151347 13 6 0 4.956315 7.167515 4.518559 14 6 0 3.554946 6.926149 5.049150 15 6 0 2.442632 8.032165 4.944379 16 6 0 1.083251 7.559946 4.602635 17 6 0 0.139081 8.436362 4.210755 18 6 0 0.379427 9.855965 4.369458 19 6 0 1.668185 10.259558 4.336103 20 6 0 2.682288 9.397528 4.456953 21 6 0 3.103871 7.548839 6.300877 22 6 0 2.323014 6.880687 7.361966 23 6 0 1.047572 5.474339 8.868862 24 6 0 1.335556 6.724877 9.341058 25 6 0 0.939871 7.282837 10.648891 26 6 0 0.403858 6.470883 11.656250 27 6 0 0.026660 7.010272 12.875422 28 6 0 0.187884 8.381327 13.106354 29 6 0 0.728889 9.202109 12.110872 30 6 0 1.100511 8.651703 10.894283 31 6 0 -0.199005 8.944593 14.368646 32 1 0 4.193061 5.666447 0.385209 33 1 0 5.989655 8.831708 2.412226 34 1 0 0.852067 6.506192 4.686078 35 1 0 -0.453343 10.488385 4.671841 36 1 0 3.744865 8.323857 6.708292 37 1 0 0.485858 4.683656 9.344122 38 1 0 0.287465 5.404411 11.498585 39 1 0 -0.386131 6.374521 13.650263 40 1 0 0.854355 10.263541 12.292032 41 1 0 1.519968 9.281011 10.118632 42 1 0 5.344806 8.140578 4.805512 43 1 0 5.602130 6.386938 4.928634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208298 0.000000 3 F 5.961303 5.294734 0.000000 4 O 2.854507 4.931123 4.231886 0.000000 5 H 3.745249 5.098771 4.336255 0.977940 0.000000 6 N 7.611999 7.011280 4.036826 4.815704 4.105779 7 N 5.596595 5.992490 4.019360 2.743285 1.925502 8 N 5.649479 6.189346 2.981893 2.948641 2.508294 9 N 2.566286 5.587387 5.303635 4.211032 5.163803 10 N 9.355290 11.599298 12.208019 11.763725 12.728392 11 C 6.848965 6.502082 4.477477 4.013426 3.154578 12 C 6.916335 6.794295 3.014998 4.248459 3.757213 13 C 4.688809 6.143561 2.788826 2.416777 2.489223 14 C 3.360717 4.916091 2.989550 1.376067 1.905917 15 C 3.717188 3.692480 2.419362 2.488606 2.934669 16 C 3.602727 2.338435 3.607017 2.807373 3.151832 17 C 4.703174 1.342615 3.994843 4.134302 4.373521 18 C 5.614520 2.404718 3.562151 5.050071 5.326484 19 C 5.817828 3.585933 2.341110 4.869796 5.122675 20 C 5.120120 4.061383 1.350514 3.804655 4.061231 21 C 2.868783 4.866264 3.246872 2.399961 3.205511 22 C 1.742523 5.005634 4.661621 2.913114 3.869536 23 C 1.714526 5.990607 7.050780 4.523141 5.441017 24 C 2.542846 6.110045 6.627201 4.952302 5.916138 25 C 3.989467 7.100033 7.664079 6.408919 7.374511 26 C 4.706027 8.062837 9.010733 7.374342 8.331366 27 C 6.081258 9.114455 10.044817 8.708763 9.670901 28 C 6.767043 9.315597 9.914350 9.180212 10.145693 29 C 6.299632 8.506762 8.714334 8.433878 9.385726 30 C 4.982981 7.370764 7.506942 7.048778 7.999738 31 C 8.198038 10.560886 11.166584 10.608405 11.573449 32 H 7.361096 6.764459 5.441345 4.592292 3.648925 33 H 7.420967 7.282059 2.761520 4.940053 4.601742 34 H 3.020892 2.591968 4.485387 2.428896 2.780212 35 H 6.241888 2.669733 4.491320 6.024021 6.347770 36 H 3.734616 5.610692 3.030651 3.326957 4.057060 37 H 2.446277 6.588335 8.087921 5.294069 6.157610 38 H 4.433331 8.166253 9.364000 7.229416 8.159335 39 H 6.778409 9.926437 11.065489 9.500543 10.452921 40 H 7.123324 8.915706 8.841460 9.050099 9.981229 41 H 4.919313 6.875273 6.569982 6.601844 7.521217 42 H 5.274628 6.506255 2.259329 3.352478 3.524235 43 H 4.702376 6.971457 3.832251 2.599077 2.703603 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181996 6.620929 6.150785 0.000000 10 N 15.678323 14.237917 13.681773 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410900 12 C 1.322655 2.200077 1.340549 7.194402 14.602514 13 C 3.609829 2.432718 1.452929 4.912324 12.370963 14 C 4.480629 2.871155 2.438414 3.779512 11.382496 15 C 4.923510 3.735755 3.286253 3.585367 10.939897 16 C 5.545512 4.219074 4.204077 3.989393 11.057433 17 C 6.140376 5.177252 5.143634 4.763496 11.238212 18 C 6.414950 5.851343 5.517216 5.014621 11.064626 19 C 5.670273 5.359313 4.752776 4.981018 11.298288 20 C 4.764367 4.266097 3.537179 4.479225 11.388787 21 C 5.778417 4.332107 3.760721 2.408605 9.954179 22 C 7.084296 5.394082 5.047188 1.301525 8.877407 23 C 9.193518 7.256049 7.183719 2.306980 7.768296 24 C 9.300261 7.567230 7.257600 1.376982 6.865846 25 C 10.626958 8.980611 8.586860 2.459327 5.390087 26 C 11.805663 10.039955 9.744848 3.737050 4.831788 27 C 13.039114 11.342122 10.982055 4.876595 3.509242 28 C 13.212425 11.691292 11.193840 5.074559 2.595220 29 C 12.178956 10.804404 10.209461 4.229188 3.510289 30 C 10.852786 9.431013 8.869497 2.845658 4.833025 31 C 14.570692 13.097417 12.564487 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562966 16.160909 33 H 2.150385 3.228120 2.128975 7.341947 14.525104 34 H 5.852857 4.200506 4.460019 4.096929 11.170364 35 H 7.452132 6.933195 6.600134 5.442089 10.772184 36 H 6.027944 4.878724 4.035733 2.571391 9.727522 37 H 10.054206 8.034314 8.076760 3.349824 7.731180 38 H 11.849565 9.953462 9.787615 4.091070 5.633148 39 H 13.949277 12.179283 11.880673 5.839041 3.491192 40 H 12.494396 11.279014 10.588669 4.862110 3.493132 41 H 10.075952 8.806480 8.150519 2.479000 5.649358 42 H 3.933458 3.307649 2.068635 4.962779 12.160890 43 H 4.155114 2.793267 2.085097 5.134227 12.484681 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537229 0.000000 14 C 4.056598 3.614568 1.517768 0.000000 15 C 4.658302 4.122798 2.692126 1.572098 0.000000 16 C 5.043880 5.040808 3.893802 2.590434 1.479086 17 C 5.771206 5.741039 4.991037 3.827764 2.451106 18 C 6.345635 5.883240 5.310169 4.373754 2.813111 19 C 5.827584 4.972197 4.517280 3.896142 2.435375 20 C 4.883499 3.909824 3.185585 2.686995 1.469434 21 C 5.477260 4.792703 2.598771 1.469024 1.584592 22 C 6.610915 6.176945 3.886065 2.620847 2.680473 23 C 8.506924 8.407941 6.088534 4.794254 4.887763 24 C 8.796817 8.380966 6.046678 4.835978 4.718624 25 C 10.195681 9.652207 7.329808 6.190553 5.946532 26 C 11.283949 10.869297 8.494515 7.334193 7.186335 27 C 12.574852 12.062257 9.703782 8.585244 8.353600 28 C 12.881637 12.172039 9.897549 8.852863 8.474883 29 C 11.949173 11.105985 8.924904 7.939428 7.460851 30 C 10.585369 9.802736 7.597361 6.570188 6.130781 31 C 14.277588 13.508687 11.258754 10.247891 9.829933 32 H 1.080213 3.136533 4.463222 4.873026 5.426477 33 H 3.150503 1.079563 2.876450 4.063536 4.430851 34 H 5.115688 5.457004 4.160560 2.759300 2.219281 35 H 7.404689 6.933316 6.349493 5.375711 3.807094 36 H 5.950305 4.890346 2.756749 2.177708 2.211852 37 H 9.280723 9.331934 7.031401 5.735404 5.865084 38 H 11.217493 10.981432 8.580644 7.388324 7.382916 39 H 13.427811 12.997906 10.609362 9.477105 9.302800 40 H 12.372924 11.386711 9.318708 8.419662 7.841535 41 H 9.908135 8.997586 6.901894 5.948626 5.402205 42 H 4.145738 2.666377 1.086333 2.176649 2.907517 43 H 3.904303 3.175102 1.092950 2.120433 3.562225 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448526 0.000000 19 C 2.775084 2.382837 1.350887 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639518 3.734473 4.059041 3.642737 2.644890 22 C 3.100372 4.137610 4.645957 4.582731 3.860397 23 C 4.748865 5.594362 6.315829 6.620376 6.126063 24 C 4.818055 5.539020 5.952706 6.136302 5.728109 25 C 6.054301 6.589498 6.809285 7.017308 6.771118 26 C 7.169457 7.705103 8.034719 8.338893 8.098541 27 C 8.358081 8.781960 8.976293 9.282911 9.144505 28 C 8.590086 8.895903 8.862539 9.090454 9.059076 29 C 7.693886 7.959025 7.776833 7.902374 7.901673 30 C 6.385692 6.755758 6.674096 6.776222 6.670644 31 C 9.946677 10.176215 10.057283 10.289191 10.331924 32 H 5.571620 6.224306 6.926046 6.563630 5.725600 33 H 5.521600 6.133532 6.029471 4.941170 3.929343 34 H 1.082038 2.111833 3.397737 3.856979 3.429581 35 H 3.307818 2.185032 1.088529 2.160084 3.326910 36 H 3.478727 4.387713 4.375349 3.699571 2.711157 37 H 5.577779 6.368243 7.177144 7.587413 7.136478 38 H 7.268681 7.894758 8.405310 8.762419 8.441844 39 H 9.242504 9.676329 9.941824 10.298898 10.152375 40 H 8.154056 8.316083 7.947254 7.997446 8.091958 41 H 5.794739 6.125625 5.889347 5.866614 5.780932 42 H 4.305711 5.247932 5.271403 4.269422 2.964864 43 H 4.680009 5.878808 6.294716 5.551955 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539836 1.475911 0.000000 26 C 6.093609 4.721438 3.029357 2.508523 1.400482 27 C 7.279006 5.973963 4.410655 3.779734 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490753 5.521082 4.950602 3.765181 2.421881 30 C 5.131193 4.136216 3.768392 2.486044 1.399935 31 C 8.828704 7.727474 6.621499 5.706019 4.230254 32 H 6.302767 7.324384 9.050048 9.460066 10.887568 33 H 5.009501 6.461475 8.796832 8.608605 9.784782 34 H 2.960627 3.076411 4.312612 4.685128 6.013820 35 H 4.893717 5.287760 6.708828 6.258254 6.923995 36 H 1.085133 2.128777 4.479196 3.910622 4.947730 37 H 4.931998 3.482963 1.080081 2.211013 2.943517 38 H 6.288631 4.840916 2.738265 2.738073 2.162428 39 H 8.220256 6.865737 5.072241 4.653622 3.404636 40 H 6.951537 6.156802 5.889981 4.632703 3.404676 41 H 4.481564 3.742411 4.034331 2.678142 2.147181 42 H 2.758272 4.153795 6.487362 6.216871 7.367785 43 H 3.078045 4.113088 6.091159 6.147141 7.433749 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399684 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918118 13.235188 13.610274 12.727630 11.354130 33 H 11.055613 12.180041 12.174882 11.039772 9.791906 34 H 6.984657 8.246257 8.652070 7.900044 6.573185 35 H 8.102905 8.923363 8.717331 7.641423 6.671330 36 H 6.251250 7.320112 7.320561 6.249424 4.962118 37 H 2.923498 4.253714 5.283554 5.303809 4.304207 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610079 9.730556 9.775264 8.706424 7.439652 43 H 8.502346 9.727582 10.008333 9.124593 7.809142 31 32 33 34 35 31 C 0.000000 32 H 15.019088 0.000000 33 H 13.463589 4.165985 0.000000 34 H 10.040053 5.510434 6.080562 0.000000 35 H 9.822220 7.950810 7.025857 4.190723 0.000000 36 H 8.638312 6.873434 4.873723 3.970080 5.143663 37 H 6.623478 9.745325 9.774932 5.015289 7.510471 38 H 4.583317 11.782592 11.261582 6.924084 8.544004 39 H 2.675138 14.051051 13.152257 9.050253 9.876257 40 H 2.676101 13.192902 11.226397 8.483408 7.734852 41 H 4.596811 10.721475 8.920126 6.136640 5.917705 42 H 11.083042 5.194894 2.573190 4.782278 6.256884 43 H 11.371393 4.811164 3.529786 4.757746 7.318235 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589664 2.280473 0.000000 39 H 8.309993 4.707678 2.454498 0.000000 40 H 6.579937 6.321478 4.956013 4.302101 0.000000 41 H 4.182909 4.775450 4.295504 4.955130 2.476303 42 H 2.492785 7.493909 8.823861 10.686076 8.984381 43 H 3.219979 6.969500 8.507365 10.579519 9.580659 41 42 43 41 H 0.000000 42 H 6.645240 0.000000 43 H 7.209422 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251297 0.0642731 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1510574326 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1169316426 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000020 -0.000015 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 2247 2164. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1806 1313. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001660 -0.000000350 0.000000127 2 9 -0.000000176 -0.000002584 -0.000000204 3 9 -0.000001397 0.000001115 0.000000011 4 8 0.000001572 0.000000616 0.000000151 5 1 0.000001758 0.000000596 0.000000218 6 7 0.000000371 0.000001960 0.000000103 7 7 0.000001505 0.000001300 0.000000196 8 7 0.000000613 0.000001808 0.000000199 9 7 -0.000000058 -0.000000002 -0.000000046 10 7 -0.000001770 -0.000001407 -0.000000237 11 6 0.000001182 0.000001298 0.000000332 12 6 -0.000000061 0.000002097 0.000000191 13 6 0.000000405 0.000001939 0.000000079 14 6 0.000000420 0.000000734 0.000000044 15 6 -0.000000213 0.000000284 0.000000009 16 6 0.000000093 -0.000000902 -0.000000023 17 6 -0.000000382 -0.000001808 -0.000000170 18 6 -0.000001512 -0.000001387 -0.000000250 19 6 -0.000001774 -0.000000569 -0.000000204 20 6 -0.000001268 0.000000150 -0.000000137 21 6 0.000000195 0.000000659 0.000000044 22 6 0.000000463 0.000000202 0.000000114 23 6 0.000001489 -0.000000679 0.000000049 24 6 0.000000490 -0.000000434 0.000000032 25 6 0.000000032 -0.000000647 -0.000000046 26 6 0.000000562 -0.000000962 -0.000000054 27 6 0.000000116 -0.000001105 -0.000000037 28 6 -0.000000896 -0.000001068 -0.000000177 29 6 -0.000001477 -0.000000721 -0.000000142 30 6 -0.000000986 -0.000000562 -0.000000110 31 6 -0.000001379 -0.000001257 -0.000000258 32 1 0.000001774 0.000001052 0.000000222 33 1 -0.000000678 0.000002559 0.000000140 34 1 0.000000918 -0.000001097 -0.000000001 35 1 -0.000002020 -0.000002052 -0.000000335 36 1 -0.000000511 0.000001118 0.000000056 37 1 0.000001997 -0.000001072 0.000000108 38 1 0.000001359 -0.000001082 0.000000050 39 1 0.000000539 -0.000001427 -0.000000057 40 1 -0.000002241 -0.000000621 -0.000000241 41 1 -0.000001408 -0.000000261 -0.000000159 42 1 -0.000000313 0.000002188 0.000000139 43 1 0.000001006 0.000002378 0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002584 RMS 0.000001009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000042 Search for a local minimum. Step number 72 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 72 DE= -4.55D-12 DEPred=-3.54D-11 R= 1.29D-01 Trust test= 1.29D-01 RLast= 6.84D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00165 0.00208 0.00323 0.00936 0.01105 Eigenvalues --- 0.01254 0.01536 0.01553 0.01586 0.01810 Eigenvalues --- 0.01877 0.01952 0.01980 0.02064 0.02099 Eigenvalues --- 0.02108 0.02141 0.02154 0.02163 0.02197 Eigenvalues --- 0.02213 0.02224 0.02231 0.02251 0.02379 Eigenvalues --- 0.02454 0.02525 0.02547 0.02596 0.02748 Eigenvalues --- 0.02887 0.03380 0.04952 0.05233 0.05461 Eigenvalues --- 0.05683 0.05951 0.06550 0.06952 0.07230 Eigenvalues --- 0.07670 0.08270 0.09177 0.10156 0.12192 Eigenvalues --- 0.12995 0.14994 0.15813 0.15882 0.15961 Eigenvalues --- 0.15997 0.16001 0.16009 0.16018 0.16115 Eigenvalues --- 0.16790 0.17806 0.19444 0.20510 0.20809 Eigenvalues --- 0.22013 0.22562 0.22821 0.22951 0.23817 Eigenvalues --- 0.23970 0.24396 0.24566 0.24663 0.24987 Eigenvalues --- 0.25036 0.25379 0.25545 0.26013 0.27873 Eigenvalues --- 0.29204 0.29983 0.30418 0.30903 0.32328 Eigenvalues --- 0.33177 0.33733 0.34368 0.34749 0.34966 Eigenvalues --- 0.35086 0.35173 0.35251 0.35346 0.35414 Eigenvalues --- 0.35421 0.35449 0.35602 0.35641 0.35772 Eigenvalues --- 0.35991 0.36110 0.36692 0.40558 0.41269 Eigenvalues --- 0.42225 0.42545 0.43988 0.45829 0.46613 Eigenvalues --- 0.46665 0.47901 0.48384 0.49042 0.50457 Eigenvalues --- 0.50645 0.51292 0.52079 0.52600 0.53281 Eigenvalues --- 0.54984 0.56480 0.56763 0.58299 0.60966 Eigenvalues --- 0.64530 0.68158 1.28371 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-3.08015629D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.72462 0.27538 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 0.00000 -0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 -0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 -0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 0.00000 -0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 -0.00000 -0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86817 -0.00000 0.00000 -0.00000 0.00000 2.86817 R19 2.05287 -0.00000 -0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 0.00000 -0.00000 0.00000 0.00000 2.06538 R21 2.97083 -0.00000 0.00000 -0.00000 0.00000 2.97083 R22 2.77605 -0.00000 -0.00000 0.00000 0.00000 2.77605 R23 2.79507 -0.00000 -0.00000 0.00000 0.00000 2.79507 R24 2.77683 -0.00000 -0.00000 0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 -0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 -0.00000 0.00000 -0.00000 0.00000 2.04476 R28 2.73732 0.00000 -0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 -0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.679296D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702874 5.253428 7.299983 2 9 0 -1.095085 8.018752 3.886656 3 9 0 3.921131 9.708281 4.018099 4 8 0 3.114599 5.637899 4.848978 5 1 0 3.291237 5.419321 3.912288 6 7 0 5.239030 7.464271 0.932074 7 7 0 4.373466 6.037488 2.444566 8 7 0 4.968086 7.082792 3.068149 9 7 0 2.058790 7.509276 8.470581 10 7 0 -0.511701 9.399503 15.388690 11 6 0 4.559886 6.315740 1.166689 12 6 0 5.473124 7.920335 2.151345 13 6 0 4.956314 7.167514 4.518558 14 6 0 3.554945 6.926149 5.049149 15 6 0 2.442632 8.032167 4.944380 16 6 0 1.083251 7.559950 4.602637 17 6 0 0.139082 8.436368 4.210757 18 6 0 0.379429 9.855971 4.369462 19 6 0 1.668188 10.259562 4.336106 20 6 0 2.682290 9.397530 4.456955 21 6 0 3.103872 7.548838 6.300877 22 6 0 2.323014 6.880686 7.361965 23 6 0 1.047572 5.474338 8.868861 24 6 0 1.335556 6.724876 9.341058 25 6 0 0.939870 7.282836 10.648890 26 6 0 0.403862 6.470882 11.656251 27 6 0 0.026663 7.010271 12.875423 28 6 0 0.187883 8.381326 13.106352 29 6 0 0.728883 9.202110 12.110869 30 6 0 1.100506 8.651704 10.894280 31 6 0 -0.199006 8.944593 14.368645 32 1 0 4.193069 5.666436 0.385210 33 1 0 5.989641 8.831712 2.412223 34 1 0 0.852066 6.506196 4.686078 35 1 0 -0.453339 10.488390 4.671848 36 1 0 3.744868 8.323854 6.708293 37 1 0 0.485859 4.683655 9.344122 38 1 0 0.287473 5.404409 11.498587 39 1 0 -0.386123 6.374519 13.650265 40 1 0 0.854346 10.263542 12.292027 41 1 0 1.519959 9.281011 10.118627 42 1 0 5.344806 8.140578 4.805511 43 1 0 5.602129 6.386937 4.928635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208301 0.000000 3 F 5.961304 5.294735 0.000000 4 O 2.854507 4.931123 4.231886 0.000000 5 H 3.745250 5.098776 4.336258 0.977940 0.000000 6 N 7.611997 7.011278 4.036829 4.815701 4.105775 7 N 5.596596 5.992502 4.019370 2.743285 1.925502 8 N 5.649478 6.189348 2.981897 2.948641 2.508292 9 N 2.566286 5.587384 5.303634 4.211032 5.163804 10 N 9.355290 11.599293 12.208017 11.763726 12.728393 11 C 6.848965 6.502090 4.477485 4.013424 3.154576 12 C 6.916333 6.794289 3.014996 4.248456 3.757209 13 C 4.688808 6.143561 2.788827 2.416778 2.489222 14 C 3.360717 4.916091 2.989551 1.376067 1.905918 15 C 3.717190 3.692480 2.419362 2.488606 2.934673 16 C 3.602729 2.338435 3.607017 2.807373 3.151837 17 C 4.703176 1.342615 3.994844 4.134302 4.373526 18 C 5.614522 2.404718 3.562151 5.050071 5.326489 19 C 5.817830 3.585932 2.341110 4.869796 5.122679 20 C 5.120122 4.061383 1.350514 3.804655 4.061234 21 C 2.868783 4.866264 3.246872 2.399961 3.205512 22 C 1.742523 5.005634 4.661621 2.913114 3.869537 23 C 1.714526 5.990609 7.050780 4.523142 5.441018 24 C 2.542846 6.110043 6.627201 4.952302 5.916139 25 C 3.989467 7.100030 7.664078 6.408919 7.374512 26 C 4.706027 8.062838 9.010732 7.374342 8.331367 27 C 6.081258 9.114455 10.044816 8.708764 9.670902 28 C 6.767043 9.315593 9.914348 9.180212 10.145694 29 C 6.299632 8.506755 8.714332 8.433878 9.385727 30 C 4.982981 7.370756 7.506941 7.048778 7.999739 31 C 8.198038 10.560882 11.166582 10.608405 11.573450 32 H 7.361096 6.764473 5.441355 4.592291 3.648924 33 H 7.420963 7.282047 2.761511 4.940049 4.601738 34 H 3.020895 2.591968 4.485387 2.428895 2.780216 35 H 6.241890 2.669734 4.491320 6.024021 6.347775 36 H 3.734615 5.610693 3.030652 3.326957 4.057060 37 H 2.446277 6.588337 8.087922 5.294070 6.157611 38 H 4.433331 8.166257 9.363999 7.229416 8.159336 39 H 6.778409 9.926439 11.065488 9.500543 10.452922 40 H 7.123324 8.915696 8.841458 9.050100 9.981230 41 H 4.919313 6.875262 6.569980 6.601844 7.521218 42 H 5.274627 6.506253 2.259327 3.352478 3.524234 43 H 4.702374 6.971457 3.832251 2.599078 2.703602 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181995 6.620932 6.150785 0.000000 10 N 15.678322 14.237919 13.681774 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811968 15.410902 12 C 1.322655 2.200077 1.340549 7.194400 14.602513 13 C 3.609829 2.432718 1.452929 4.912324 12.370963 14 C 4.480627 2.871157 2.438414 3.779513 11.382496 15 C 4.923509 3.735764 3.286255 3.585365 10.939895 16 C 5.545510 4.219085 4.204079 3.989390 11.057431 17 C 6.140375 5.177264 5.143637 4.763494 11.238208 18 C 6.414950 5.851356 5.517219 5.014619 11.064622 19 C 5.670274 5.359325 4.752779 4.981016 11.298284 20 C 4.764368 4.266107 3.537182 4.479224 11.388785 21 C 5.778416 4.332111 3.760721 2.408605 9.954179 22 C 7.084294 5.394085 5.047188 1.301525 8.877407 23 C 9.193516 7.256051 7.183718 2.306980 7.768296 24 C 9.300259 7.567232 7.257600 1.376982 6.865846 25 C 10.626957 8.980613 8.586861 2.459327 5.390087 26 C 11.805661 10.039956 9.744848 3.737050 4.831788 27 C 13.039113 11.342124 10.982055 4.876595 3.509242 28 C 13.212424 11.691295 11.193840 5.074559 2.595220 29 C 12.178956 10.804407 10.209462 4.229188 3.510289 30 C 10.852785 9.431016 8.869498 2.845658 4.833025 31 C 14.570691 13.097420 12.564487 6.476491 1.159833 32 H 2.150652 2.100278 3.131275 8.562968 16.160912 33 H 2.150385 3.228120 2.128975 7.341943 14.525100 34 H 5.852854 4.200514 4.460020 4.096927 11.170362 35 H 7.452133 6.933208 6.600137 5.442085 10.772177 36 H 6.027944 4.878726 4.035733 2.571392 9.727523 37 H 10.054204 8.034315 8.076760 3.349824 7.731180 38 H 11.849563 9.953463 9.787614 4.091069 5.633148 39 H 13.949276 12.179284 11.880673 5.839041 3.491192 40 H 12.494395 11.279017 10.588671 4.862111 3.493132 41 H 10.075951 8.806484 8.150521 2.479000 5.649358 42 H 3.933458 3.307650 2.068635 4.962780 12.160890 43 H 4.155115 2.793264 2.085097 5.134226 12.484680 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537229 0.000000 14 C 4.056599 3.614566 1.517768 0.000000 15 C 4.658308 4.122794 2.692126 1.572098 0.000000 16 C 5.043886 5.040803 3.893802 2.590434 1.479086 17 C 5.771215 5.741034 4.991037 3.827764 2.451106 18 C 6.345645 5.883235 5.310169 4.373754 2.813111 19 C 5.827594 4.972193 4.517280 3.896142 2.435374 20 C 4.883507 3.909821 3.185585 2.686996 1.469434 21 C 5.477261 4.792701 2.598771 1.469024 1.584591 22 C 6.610916 6.176943 3.886065 2.620848 2.680473 23 C 8.506924 8.407939 6.088534 4.794254 4.887764 24 C 8.796817 8.380964 6.046678 4.835978 4.718623 25 C 10.195682 9.652206 7.329808 6.190553 5.946531 26 C 11.283949 10.869295 8.494514 7.334193 7.186335 27 C 12.574853 12.062255 9.703781 8.585244 8.353599 28 C 12.881639 12.172037 9.897549 8.852863 8.474881 29 C 11.949175 11.105984 8.924905 7.939428 7.460849 30 C 10.585370 9.802735 7.597362 6.570189 6.130779 31 C 14.277589 13.508685 11.258754 10.247891 9.829931 32 H 1.080213 3.136533 4.463222 4.873028 5.426485 33 H 3.150503 1.079563 2.876451 4.063532 4.430842 34 H 5.115691 5.456999 4.160559 2.759299 2.219281 35 H 7.404700 6.933312 6.349493 5.375711 3.807093 36 H 5.950306 4.890345 2.756748 2.177708 2.211852 37 H 9.280722 9.331932 7.031400 5.735404 5.865085 38 H 11.217493 10.981429 8.580642 7.388323 7.382916 39 H 13.427812 12.997903 10.609361 9.477105 9.302800 40 H 12.372927 11.386710 9.318710 8.419663 7.841531 41 H 9.908137 8.997585 6.901896 5.948627 5.402201 42 H 4.145739 2.666377 1.086333 2.176649 2.907516 43 H 3.904301 3.175104 1.092950 2.120433 3.562225 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448526 0.000000 19 C 2.775084 2.382837 1.350887 0.000000 20 C 2.440256 2.729900 2.349679 1.336453 0.000000 21 C 2.639518 3.734473 4.059041 3.642737 2.644890 22 C 3.100372 4.137609 4.645956 4.582730 3.860397 23 C 4.748865 5.594364 6.315830 6.620377 6.126063 24 C 4.818053 5.539019 5.952704 6.136300 5.728109 25 C 6.054299 6.589496 6.809282 7.017306 6.771117 26 C 7.169457 7.705103 8.034719 8.338892 8.098541 27 C 8.358081 8.781960 8.976292 9.282910 9.144504 28 C 8.590083 8.895899 8.862534 9.090450 9.059074 29 C 7.693881 7.959019 7.776826 7.902368 7.901670 30 C 6.385688 6.755752 6.674089 6.776217 6.670642 31 C 9.946674 10.176211 10.057278 10.289188 10.331922 32 H 5.571629 6.224319 6.926061 6.563643 5.725611 33 H 5.521590 6.133520 6.029458 4.941158 3.929332 34 H 1.082038 2.111833 3.397737 3.856979 3.429581 35 H 3.307818 2.185032 1.088529 2.160084 3.326910 36 H 3.478727 4.387714 4.375350 3.699572 2.711158 37 H 5.577780 6.368244 7.177145 7.587414 7.136479 38 H 7.268683 7.894761 8.405312 8.762420 8.441845 39 H 9.242504 9.676330 9.941824 10.298898 10.152374 40 H 8.154050 8.316074 7.947244 7.997439 8.091954 41 H 5.794732 6.125616 5.889336 5.866607 5.780927 42 H 4.305709 5.247931 5.271401 4.269421 2.964862 43 H 4.680010 5.878809 6.294716 5.551955 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093609 4.721437 3.029357 2.508523 1.400482 27 C 7.279005 5.973963 4.410655 3.779734 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490754 5.521082 4.950601 3.765181 2.421881 30 C 5.131193 4.136216 3.768392 2.486044 1.399935 31 C 8.828704 7.727474 6.621499 5.706019 4.230254 32 H 6.302770 7.324386 9.050049 9.460068 10.887570 33 H 5.009497 6.461471 8.796828 8.608602 9.784779 34 H 2.960626 3.076411 4.312613 4.685128 6.013818 35 H 4.893716 5.287759 6.708828 6.258251 6.923991 36 H 1.085133 2.128777 4.479196 3.910622 4.947731 37 H 4.931998 3.482963 1.080081 2.211013 2.943517 38 H 6.288630 4.840915 2.738266 2.738073 2.162428 39 H 8.220255 6.865737 5.072241 4.653622 3.404636 40 H 6.951537 6.156802 5.889981 4.632703 3.404676 41 H 4.481565 3.742411 4.034331 2.678142 2.147181 42 H 2.758271 4.153795 6.487362 6.216871 7.367785 43 H 3.078043 4.113087 6.091158 6.147140 7.433748 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918120 13.235190 13.610276 12.727633 11.354133 33 H 11.055609 12.180037 12.174878 11.039769 9.791902 34 H 6.984658 8.246257 8.652068 7.900041 6.573181 35 H 8.102904 8.923360 8.717325 7.641413 6.671321 36 H 6.251249 7.320112 7.320561 6.249426 4.962120 37 H 2.923499 4.253715 5.283554 5.303808 4.304207 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610078 9.730556 9.775264 8.706426 7.439654 43 H 8.502343 9.727579 10.008332 9.124593 7.809143 31 32 33 34 35 31 C 0.000000 32 H 15.019091 0.000000 33 H 13.463585 4.165985 0.000000 34 H 10.040052 5.510441 6.080552 0.000000 35 H 9.822213 7.950825 7.025844 4.190723 0.000000 36 H 8.638313 6.873437 4.873720 3.970080 5.143664 37 H 6.623478 9.745325 9.774928 5.015291 7.510472 38 H 4.583317 11.782593 11.261578 6.924087 8.544006 39 H 2.675138 14.051052 13.152253 9.050254 9.876256 40 H 2.676101 13.192906 11.226394 8.483403 7.734839 41 H 4.596811 10.721478 8.920123 6.136634 5.917692 42 H 11.083042 5.194895 2.573190 4.782277 6.256882 43 H 11.371392 4.811162 3.529790 4.757746 7.318234 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589663 2.280475 0.000000 39 H 8.309992 4.707679 2.454498 0.000000 40 H 6.579939 6.321477 4.956013 4.302101 0.000000 41 H 4.182912 4.775449 4.295504 4.955130 2.476303 42 H 2.492784 7.493909 8.823860 10.686075 8.984383 43 H 3.219976 6.969499 8.507362 10.579516 9.580661 41 42 43 41 H 0.000000 42 H 6.645242 0.000000 43 H 7.209424 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251296 0.0642732 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1509488337 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1168230479 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000006 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2022 1937. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1806 1313. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001656 -0.000000342 0.000000108 2 9 -0.000000192 -0.000002597 -0.000000228 3 9 -0.000001527 0.000001080 0.000000020 4 8 0.000001560 0.000000574 0.000000133 5 1 0.000001749 0.000000626 0.000000242 6 7 0.000000454 0.000001861 0.000000018 7 7 0.000001358 0.000001525 0.000000239 8 7 0.000000546 0.000001709 0.000000204 9 7 -0.000000038 -0.000000001 0.000000030 10 7 -0.000001770 -0.000001405 -0.000000245 11 6 0.000001172 0.000001318 0.000000275 12 6 0.000000028 0.000002048 0.000000303 13 6 0.000000474 0.000001935 0.000000077 14 6 0.000000520 0.000000777 0.000000097 15 6 -0.000000234 0.000000247 -0.000000102 16 6 0.000000146 -0.000000947 -0.000000004 17 6 -0.000000443 -0.000001697 -0.000000101 18 6 -0.000001560 -0.000001541 -0.000000270 19 6 -0.000001742 -0.000000421 -0.000000241 20 6 -0.000001073 0.000000122 -0.000000078 21 6 0.000000130 0.000000652 0.000000069 22 6 0.000000473 0.000000169 0.000000099 23 6 0.000001459 -0.000000667 0.000000070 24 6 0.000000520 -0.000000427 0.000000002 25 6 0.000000040 -0.000000655 -0.000000056 26 6 0.000000540 -0.000000957 -0.000000051 27 6 0.000000082 -0.000001155 -0.000000075 28 6 -0.000000901 -0.000001044 -0.000000158 29 6 -0.000001425 -0.000000724 -0.000000154 30 6 -0.000000958 -0.000000548 -0.000000110 31 6 -0.000001382 -0.000001254 -0.000000239 32 1 0.000001728 0.000001080 0.000000209 33 1 -0.000000632 0.000002525 0.000000116 34 1 0.000000909 -0.000001100 0.000000014 35 1 -0.000002035 -0.000002038 -0.000000368 36 1 -0.000000531 0.000001146 0.000000047 37 1 0.000001996 -0.000001071 0.000000095 38 1 0.000001319 -0.000001073 0.000000035 39 1 0.000000505 -0.000001423 -0.000000067 40 1 -0.000002211 -0.000000619 -0.000000229 41 1 -0.000001384 -0.000000268 -0.000000133 42 1 -0.000000304 0.000002180 0.000000138 43 1 0.000000976 0.000002397 0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002597 RMS 0.000001004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000053 Search for a local minimum. Step number 73 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 73 DE= 1.77D-11 DEPred=-4.68D-12 R=-3.79D+00 Trust test=-3.79D+00 RLast= 2.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00156 0.00186 0.00277 0.00934 0.01105 Eigenvalues --- 0.01223 0.01533 0.01578 0.01585 0.01810 Eigenvalues --- 0.01876 0.01963 0.01998 0.02072 0.02100 Eigenvalues --- 0.02113 0.02141 0.02154 0.02163 0.02197 Eigenvalues --- 0.02213 0.02225 0.02231 0.02254 0.02384 Eigenvalues --- 0.02457 0.02530 0.02557 0.02600 0.02775 Eigenvalues --- 0.02878 0.03388 0.04974 0.05245 0.05476 Eigenvalues --- 0.05696 0.05978 0.06557 0.06897 0.07242 Eigenvalues --- 0.07649 0.08265 0.09214 0.10107 0.12132 Eigenvalues --- 0.13127 0.15182 0.15844 0.15901 0.15980 Eigenvalues --- 0.16000 0.16001 0.16009 0.16022 0.16124 Eigenvalues --- 0.16793 0.17794 0.19469 0.20573 0.20807 Eigenvalues --- 0.22026 0.22674 0.22877 0.22938 0.23827 Eigenvalues --- 0.24003 0.24428 0.24588 0.24762 0.24998 Eigenvalues --- 0.25047 0.25404 0.25700 0.26016 0.27928 Eigenvalues --- 0.29211 0.30220 0.30555 0.31128 0.32402 Eigenvalues --- 0.33262 0.33875 0.34418 0.34764 0.34982 Eigenvalues --- 0.35098 0.35178 0.35256 0.35350 0.35416 Eigenvalues --- 0.35433 0.35454 0.35631 0.35650 0.35773 Eigenvalues --- 0.35992 0.36127 0.36736 0.40575 0.41340 Eigenvalues --- 0.42238 0.42548 0.44460 0.45830 0.46622 Eigenvalues --- 0.46737 0.47921 0.48435 0.49100 0.50497 Eigenvalues --- 0.50969 0.51401 0.52141 0.52634 0.53403 Eigenvalues --- 0.55129 0.56593 0.56825 0.58339 0.60984 Eigenvalues --- 0.64524 0.68443 1.28471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-6.90836967D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.21605 0.78395 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 -0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 -0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 0.00000 -0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 -0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 -0.00000 0.00000 -0.00000 2.56014 R8 2.49946 0.00000 -0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 -0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 0.00000 2.49640 R11 2.53327 -0.00000 -0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 -0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86817 0.00000 -0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97083 -0.00000 -0.00000 0.00000 0.00000 2.97084 R22 2.77605 0.00000 -0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 -0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54456 -0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 -0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 0.00000 -0.00000 0.00000 0.00000 2.05702 R31 2.52553 0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 0.00000 -0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 -0.00000 -0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 0.00000 -0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 -0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 -0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 -0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 0.00000 -0.00000 0.00000 0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 -0.00000 -0.00000 0.00000 -0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 0.00000 1.55395 A2 1.86583 0.00000 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.491699D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702843 5.253442 7.299976 2 9 0 -1.095074 8.018721 3.886588 3 9 0 3.921133 9.708289 4.018128 4 8 0 3.114603 5.637902 4.848988 5 1 0 3.291250 5.419320 3.912300 6 7 0 5.239022 7.464281 0.932086 7 7 0 4.373485 6.037484 2.444581 8 7 0 4.968090 7.082798 3.068162 9 7 0 2.058783 7.509279 8.470585 10 7 0 -0.511656 9.399489 15.388718 11 6 0 4.559898 6.315740 1.166704 12 6 0 5.473111 7.920350 2.151357 13 6 0 4.956313 7.167523 4.518571 14 6 0 3.554943 6.926154 5.049156 15 6 0 2.442623 8.032167 4.944374 16 6 0 1.083251 7.559941 4.602615 17 6 0 0.139085 8.436348 4.210708 18 6 0 0.379420 9.855954 4.369401 19 6 0 1.668177 10.259556 4.336070 20 6 0 2.682281 9.397530 4.456949 21 6 0 3.103857 7.548846 6.300878 22 6 0 2.322998 6.880694 7.361965 23 6 0 1.047547 5.474350 8.868856 24 6 0 1.335544 6.724882 9.341059 25 6 0 0.939869 7.282838 10.648897 26 6 0 0.403842 6.470885 11.656249 27 6 0 0.026655 7.010270 12.875427 28 6 0 0.187905 8.381320 13.106370 29 6 0 0.728925 9.202101 12.110895 30 6 0 1.100535 8.651699 10.894301 31 6 0 -0.198971 8.944583 14.368668 32 1 0 4.193090 5.666429 0.385225 33 1 0 5.989614 8.831736 2.412233 34 1 0 0.852070 6.506186 4.686063 35 1 0 -0.453360 10.488372 4.671759 36 1 0 3.744846 8.323867 6.708294 37 1 0 0.485828 4.683668 9.344114 38 1 0 0.287428 5.404417 11.498575 39 1 0 -0.386146 6.374520 13.650262 40 1 0 0.854411 10.263529 12.292064 41 1 0 1.520003 9.281005 10.118654 42 1 0 5.344801 8.140587 4.805524 43 1 0 5.602128 6.386947 4.928650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208294 0.000000 3 F 5.961292 5.294740 0.000000 4 O 2.854509 4.931115 4.231887 0.000000 5 H 3.745250 5.098763 4.336266 0.977940 0.000000 6 N 7.611990 7.011224 4.036837 4.815696 4.105771 7 N 5.596598 5.992481 4.019388 2.743287 1.925502 8 N 5.649480 6.189324 2.981905 2.948640 2.508290 9 N 2.566286 5.587430 5.303618 4.211031 5.163804 10 N 9.355291 11.599391 12.208001 11.763724 12.728394 11 C 6.848961 6.502048 4.477503 4.013422 3.154574 12 C 6.916329 6.794245 3.014996 4.248452 3.757205 13 C 4.688815 6.143552 2.788823 2.416777 2.489220 14 C 3.360719 4.916088 2.989547 1.376067 1.905918 15 C 3.717183 3.692478 2.419360 2.488607 2.934675 16 C 3.602719 2.338434 3.607020 2.807369 3.151832 17 C 4.703170 1.342615 3.994847 4.134297 4.373517 18 C 5.614520 2.404717 3.562152 5.050068 5.326482 19 C 5.817828 3.585935 2.341109 4.869797 5.122678 20 C 5.120114 4.061383 1.350514 3.804655 4.061236 21 C 2.868783 4.866272 3.246857 2.399960 3.205511 22 C 1.742523 5.005653 4.661607 2.913113 3.869537 23 C 1.714526 5.990630 7.050766 4.523142 5.441019 24 C 2.542846 6.110088 6.627185 4.952301 5.916140 25 C 3.989468 7.100094 7.664062 6.408918 7.374512 26 C 4.706027 8.062889 9.010716 7.374341 8.331366 27 C 6.081258 9.114519 10.044800 8.708762 9.670902 28 C 6.767043 9.315680 9.914332 9.180211 10.145695 29 C 6.299633 8.506854 8.714315 8.433877 9.385729 30 C 4.982981 7.370848 7.506924 7.048777 7.999740 31 C 8.198038 10.560976 11.166565 10.608404 11.573450 32 H 7.361091 6.764429 5.441377 4.592289 3.648922 33 H 7.420958 7.282000 2.761496 4.940044 4.601733 34 H 3.020881 2.591967 4.485392 2.428892 2.780213 35 H 6.241893 2.669731 4.491319 6.024021 6.347768 36 H 3.734619 5.610701 3.030626 3.326956 4.057059 37 H 2.446276 6.588355 8.087908 5.294070 6.157611 38 H 4.433331 8.166287 9.363985 7.229415 8.159334 39 H 6.778409 9.926495 11.065472 9.500541 10.452921 40 H 7.123325 8.915810 8.841442 9.050098 9.981232 41 H 4.919314 6.875364 6.569963 6.601844 7.521221 42 H 5.274634 6.506250 2.259317 3.352478 3.524233 43 H 4.702387 6.971449 3.832246 2.599076 2.703596 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181987 6.620933 6.150782 0.000000 10 N 15.678313 14.237920 13.681767 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811965 15.410900 12 C 1.322655 2.200078 1.340549 7.194391 14.602500 13 C 3.609829 2.432717 1.452929 4.912321 12.370952 14 C 4.480621 2.871160 2.438413 3.779511 11.382493 15 C 4.923494 3.735767 3.286252 3.585374 10.939911 16 C 5.545481 4.219079 4.204067 3.989414 11.057472 17 C 6.140328 5.177248 5.143617 4.763534 11.238283 18 C 6.414902 5.851341 5.517200 5.014663 11.064706 19 C 5.670238 5.359320 4.752768 4.981045 11.298337 20 C 4.764350 4.266111 3.537179 4.479231 11.388802 21 C 5.778408 4.332112 3.760720 2.408604 9.954177 22 C 7.084286 5.394086 5.047187 1.301525 8.877407 23 C 9.193509 7.256053 7.183719 2.306980 7.768296 24 C 9.300252 7.567233 7.257598 1.376982 6.865846 25 C 10.626949 8.980614 8.586857 2.459327 5.390087 26 C 11.805654 10.039957 9.744846 3.737051 4.831788 27 C 13.039105 11.342124 10.982052 4.876595 3.509242 28 C 13.212415 11.691296 11.193835 5.074558 2.595220 29 C 12.178947 10.804409 10.209455 4.229187 3.510288 30 C 10.852776 9.431018 8.869491 2.845657 4.833025 31 C 14.570682 13.097421 12.564481 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562967 16.160915 33 H 2.150385 3.228120 2.128975 7.341931 14.525082 34 H 5.852831 4.200511 4.460012 4.096945 11.170397 35 H 7.452079 6.933192 6.600119 5.442145 10.772292 36 H 6.027937 4.878728 4.035733 2.571387 9.727513 37 H 10.054197 8.034317 8.076761 3.349824 7.731182 38 H 11.849557 9.953464 9.787615 4.091071 5.633147 39 H 13.949268 12.179285 11.880671 5.839042 3.491192 40 H 12.494386 11.279019 10.588662 4.862109 3.493132 41 H 10.075943 8.806486 8.150512 2.478998 5.649358 42 H 3.933458 3.307650 2.068635 4.962776 12.160877 43 H 4.155119 2.793258 2.085097 5.134221 12.484662 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056597 3.614559 1.517768 0.000000 15 C 4.658301 4.122779 2.692128 1.572100 0.000000 16 C 5.043867 5.040777 3.893798 2.590433 1.479084 17 C 5.771181 5.740995 4.991031 3.827763 2.451106 18 C 6.345611 5.883194 5.310166 4.373755 2.813112 19 C 5.827574 4.972161 4.517280 3.896145 2.435377 20 C 4.883502 3.909802 3.185585 2.686996 1.469433 21 C 5.477258 4.792693 2.598773 1.469024 1.584592 22 C 6.610912 6.176936 3.886066 2.620847 2.680475 23 C 8.506921 8.407933 6.088536 4.794255 4.887763 24 C 8.796815 8.380956 6.046676 4.835977 4.718629 25 C 10.195679 9.652196 7.329803 6.190552 5.946541 26 C 11.283946 10.869288 8.494513 7.334193 7.186341 27 C 12.574850 12.062247 9.703777 8.585243 8.353608 28 C 12.881637 12.172026 9.897541 8.852861 8.474894 29 C 11.949174 11.105971 8.924892 7.939425 7.460866 30 C 10.585370 9.802723 7.597351 6.570186 6.130795 31 C 14.277588 13.508673 11.258743 10.247889 9.829946 32 H 1.080213 3.136533 4.463221 4.873027 5.426481 33 H 3.150503 1.079563 2.876452 4.063524 4.430823 34 H 5.115677 5.456979 4.160557 2.759299 2.219280 35 H 7.404662 6.933270 6.349494 5.375715 3.807096 36 H 5.950304 4.890338 2.756751 2.177707 2.211851 37 H 9.280719 9.331927 7.031404 5.735405 5.865084 38 H 11.217489 10.981426 8.580646 7.388324 7.382918 39 H 13.427808 12.997896 10.609359 9.477104 9.302807 40 H 12.372927 11.386695 9.318693 8.419659 7.841552 41 H 9.908137 8.997571 6.901882 5.948623 5.402222 42 H 4.145739 2.666378 1.086333 2.176649 2.907520 43 H 3.904300 3.175111 1.092950 2.120433 3.562228 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775087 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639520 3.734481 4.059052 3.642746 2.644888 22 C 3.100381 4.137627 4.645977 4.582744 3.860397 23 C 4.748871 5.594380 6.315848 6.620388 6.126061 24 C 4.818073 5.539056 5.952744 6.136325 5.728113 25 C 6.054327 6.589546 6.809339 7.017341 6.771126 26 C 7.169477 7.705143 8.034764 8.338920 8.098546 27 C 8.358106 8.782009 8.976348 9.282945 9.144513 28 C 8.590120 8.895966 8.862609 9.090497 9.059088 29 C 7.693926 7.959098 7.776914 7.902424 7.901688 30 C 6.385730 6.755826 6.674170 6.776269 6.670659 31 C 9.946714 10.176283 10.057359 10.289238 10.331938 32 H 5.571612 6.224285 6.926027 6.563626 5.725609 33 H 5.521560 6.133476 6.029411 4.941117 3.929305 34 H 1.082038 2.111832 3.397737 3.856982 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478729 4.387721 4.375362 3.699580 2.711153 37 H 5.577784 6.368257 7.177160 7.587423 7.136475 38 H 7.268692 7.894784 8.405341 8.762438 8.441846 39 H 9.242525 9.676372 9.941873 10.298928 10.152381 40 H 8.154102 8.316165 7.947346 7.997504 8.091977 41 H 5.794783 6.125701 5.889432 5.866669 5.780949 42 H 4.305709 5.247930 5.271404 4.269425 2.964865 43 H 4.680007 5.878803 6.294716 5.551957 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539836 1.475911 0.000000 26 C 6.093610 4.721438 3.029356 2.508523 1.400482 27 C 7.279006 5.973963 4.410655 3.779734 2.421918 28 C 7.450538 6.309413 5.210181 4.270647 2.794868 29 C 6.490751 5.521081 4.950603 3.765181 2.421881 30 C 5.131191 4.136215 3.768393 2.486044 1.399935 31 C 8.828703 7.727474 6.621499 5.706019 4.230254 32 H 6.302767 7.324383 9.050046 9.460067 10.887570 33 H 5.009487 6.461461 8.796820 8.608591 9.784766 34 H 2.960627 3.076416 4.312616 4.685143 6.013841 35 H 4.893735 5.287789 6.708857 6.258307 6.924068 36 H 1.085133 2.128776 4.479196 3.910619 4.947725 37 H 4.931998 3.482963 1.080081 2.211013 2.943518 38 H 6.288632 4.840917 2.738264 2.738073 2.162428 39 H 8.220256 6.865738 5.072241 4.653622 3.404636 40 H 6.951534 6.156801 5.889982 4.632703 3.404676 41 H 4.481561 3.742410 4.034332 2.678142 2.147181 42 H 2.758274 4.153796 6.487364 6.216868 7.367780 43 H 3.078047 4.113089 6.091163 6.147137 7.433741 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918118 13.235189 13.610278 12.727637 11.354136 33 H 11.055600 12.180026 12.174862 11.039749 9.791883 34 H 6.984673 8.246277 8.652099 7.900079 6.573217 35 H 8.102969 8.923439 8.717428 7.641533 6.671431 36 H 6.251248 7.320109 7.320553 6.249413 4.962107 37 H 2.923498 4.253715 5.283556 5.303811 4.304209 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392692 2.145006 1.083332 42 H 8.610077 9.730551 9.775253 8.706410 7.439640 43 H 8.502342 9.727574 10.008318 9.124574 7.809125 31 32 33 34 35 31 C 0.000000 32 H 15.019093 0.000000 33 H 13.463567 4.165985 0.000000 34 H 10.040085 5.510428 6.080530 0.000000 35 H 9.822324 7.950786 7.025796 4.190722 0.000000 36 H 8.638304 6.873435 4.873711 3.970080 5.143684 37 H 6.623480 9.745322 9.774922 5.015291 7.510497 38 H 4.583317 11.782588 11.261573 6.924091 8.544049 39 H 2.675138 14.051050 13.152244 9.050269 9.876326 40 H 2.676101 13.192912 11.226370 8.483447 7.734977 41 H 4.596810 10.721483 8.920100 6.136677 5.917818 42 H 11.083030 5.194895 2.573190 4.782277 6.256889 43 H 11.371376 4.811159 3.529800 4.757743 7.318239 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589667 2.280470 0.000000 39 H 8.309992 4.707678 2.454498 0.000000 40 H 6.579923 6.321480 4.956013 4.302101 0.000000 41 H 4.182893 4.775452 4.295504 4.955130 2.476303 42 H 2.492787 7.493912 8.823864 10.686073 8.984363 43 H 3.219983 6.969506 8.507368 10.579513 9.580635 41 42 43 41 H 0.000000 42 H 6.645224 0.000000 43 H 7.209401 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251288 0.0642730 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1504972372 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1163714616 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000006 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 600. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1806 1313. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 600. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2822 1262. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001745 -0.000000311 0.000000214 2 9 -0.000000001 -0.000002523 -0.000000108 3 9 -0.000001109 0.000001163 -0.000000262 4 8 0.000001588 0.000000609 0.000000162 5 1 0.000001760 0.000000597 0.000000157 6 7 0.000000465 0.000001815 0.000000483 7 7 0.000001035 0.000001077 0.000000090 8 7 0.000000692 0.000001976 0.000000307 9 7 -0.000000080 0.000000118 -0.000000179 10 7 -0.000001840 -0.000001362 -0.000000206 11 6 0.000001341 0.000001528 0.000000134 12 6 0.000000112 0.000002177 -0.000000348 13 6 0.000000388 0.000001896 0.000000403 14 6 0.000000250 0.000000724 0.000000171 15 6 0.000000210 0.000000084 0.000000146 16 6 0.000000014 -0.000000947 -0.000000163 17 6 -0.000000729 -0.000001729 -0.000000289 18 6 -0.000001183 -0.000001112 -0.000000140 19 6 -0.000002075 -0.000000923 -0.000000129 20 6 -0.000001708 0.000000479 -0.000000120 21 6 0.000000211 0.000000674 0.000000036 22 6 0.000000496 0.000000177 -0.000000003 23 6 0.000001541 -0.000000745 0.000000062 24 6 0.000000394 -0.000000572 0.000000080 25 6 0.000000060 -0.000000642 -0.000000036 26 6 0.000000592 -0.000001012 0.000000039 27 6 0.000000169 -0.000001044 -0.000000015 28 6 -0.000000966 -0.000001015 -0.000000056 29 6 -0.000001573 -0.000000754 -0.000000114 30 6 -0.000001010 -0.000000463 -0.000000097 31 6 -0.000001272 -0.000001377 -0.000000471 32 1 0.000001729 0.000001078 0.000000288 33 1 -0.000000670 0.000002424 0.000000157 34 1 0.000000912 -0.000001193 -0.000000005 35 1 -0.000001977 -0.000002146 -0.000000252 36 1 -0.000000516 0.000001129 0.000000076 37 1 0.000002004 -0.000001061 0.000000116 38 1 0.000001412 -0.000001090 0.000000057 39 1 0.000000585 -0.000001433 -0.000000071 40 1 -0.000002302 -0.000000618 -0.000000286 41 1 -0.000001446 -0.000000250 -0.000000184 42 1 -0.000000264 0.000002228 0.000000122 43 1 0.000001015 0.000002368 0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002523 RMS 0.000001019 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 0.000000122 Search for a local minimum. Step number 74 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 74 DE= -9.09D-13 DEPred=-1.49D-11 R= 6.10D-02 Trust test= 6.10D-02 RLast= 9.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00168 0.00230 0.00510 0.00905 0.01103 Eigenvalues --- 0.01234 0.01532 0.01541 0.01587 0.01811 Eigenvalues --- 0.01877 0.01943 0.01968 0.02066 0.02099 Eigenvalues --- 0.02114 0.02139 0.02154 0.02163 0.02197 Eigenvalues --- 0.02213 0.02224 0.02235 0.02250 0.02366 Eigenvalues --- 0.02466 0.02536 0.02574 0.02590 0.02792 Eigenvalues --- 0.02842 0.03387 0.04885 0.05221 0.05462 Eigenvalues --- 0.05623 0.05910 0.06523 0.06797 0.07219 Eigenvalues --- 0.07619 0.08261 0.09132 0.10040 0.12141 Eigenvalues --- 0.13023 0.14755 0.15807 0.15870 0.15955 Eigenvalues --- 0.15999 0.16001 0.16009 0.16017 0.16115 Eigenvalues --- 0.16711 0.17724 0.19455 0.20524 0.20792 Eigenvalues --- 0.22022 0.22344 0.22801 0.22948 0.23805 Eigenvalues --- 0.23973 0.24409 0.24563 0.24660 0.24978 Eigenvalues --- 0.25032 0.25380 0.25509 0.26015 0.27879 Eigenvalues --- 0.29189 0.29798 0.30437 0.30853 0.32267 Eigenvalues --- 0.33239 0.34000 0.34314 0.34730 0.34977 Eigenvalues --- 0.35060 0.35162 0.35257 0.35350 0.35415 Eigenvalues --- 0.35435 0.35445 0.35629 0.35652 0.35774 Eigenvalues --- 0.35992 0.36131 0.36727 0.40535 0.41280 Eigenvalues --- 0.42251 0.42546 0.44073 0.45825 0.46505 Eigenvalues --- 0.46627 0.47901 0.48374 0.48986 0.50368 Eigenvalues --- 0.50504 0.51318 0.52050 0.52604 0.53292 Eigenvalues --- 0.55097 0.56498 0.56791 0.58325 0.60974 Eigenvalues --- 0.64514 0.68532 1.28363 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-3.40469763D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67583546D-03 Quartic linear search produced a step of -0.36973. Iteration 1 RMS(Cart)= 0.00002981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 -0.00000 0.00000 0.00000 2.55210 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 -0.00000 0.00000 0.00000 2.55993 R10 2.49640 0.00000 -0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 -0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 -0.00000 0.00000 2.74564 R13 2.45953 -0.00000 -0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 -0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 -0.00000 0.00001 0.00001 2.97084 R22 2.77605 0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79506 0.00000 0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 -0.00000 -0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 0.00000 -0.00000 0.00000 0.00000 2.54457 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73731 0.00000 0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 -0.00000 -0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 -0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 -0.00000 0.00000 0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 -0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 0.00000 -0.00000 0.00000 0.00000 2.78907 R37 2.64653 0.00000 -0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 -0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 0.00000 -0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 0.00000 -0.00000 0.00000 -0.00000 1.86583 A3 1.79405 0.00000 -0.00000 0.00000 0.00000 1.79405 A4 1.79344 -0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 -0.00000 -0.00000 0.00000 0.00000 1.90991 A6 2.09551 0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 0.00000 -0.00000 0.00000 0.00000 2.27751 A8 1.94977 -0.00000 -0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 0.00000 -0.00000 0.00000 0.00000 2.00075 A10 2.15859 -0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 -0.00000 -0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 -0.00000 -0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 0.00000 0.00000 -0.00000 0.00000 1.92537 A16 1.88917 -0.00000 -0.00000 0.00000 0.00000 1.88917 A17 1.90511 -0.00000 0.00000 -0.00000 -0.00000 1.90511 A18 1.96091 0.00000 -0.00000 0.00000 0.00000 1.96091 A19 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 0.00000 -0.00000 0.00000 0.00000 1.90636 A21 1.97522 -0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00702 0.00000 0.00000 -0.00000 -0.00000 2.00702 A23 2.00702 0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 0.00000 -0.00000 0.00000 0.00000 2.11542 A25 2.11061 0.00000 -0.00000 0.00000 0.00000 2.11061 A26 2.02757 -0.00000 0.00000 -0.00000 -0.00000 2.02757 A27 2.16568 0.00000 0.00000 -0.00000 -0.00000 2.16568 A28 1.94971 -0.00000 -0.00000 0.00000 0.00000 1.94971 A29 2.07594 -0.00000 -0.00000 0.00000 0.00000 2.07594 A30 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A31 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A32 2.08227 0.00000 -0.00000 0.00000 0.00000 2.08227 A33 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A34 2.10872 0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07580 0.00000 -0.00000 0.00000 0.00000 2.07580 A36 2.08248 -0.00000 -0.00000 0.00000 -0.00000 2.08248 A37 2.03576 -0.00000 -0.00000 0.00000 0.00000 2.03576 A38 2.06335 -0.00000 0.00000 -0.00000 -0.00000 2.06335 A39 2.16897 0.00000 0.00000 -0.00000 -0.00000 2.16897 A40 2.12817 0.00000 0.00000 -0.00000 -0.00000 2.12817 A41 2.06145 0.00000 0.00000 -0.00000 -0.00000 2.06145 A42 2.11561 0.00000 0.00000 -0.00000 -0.00000 2.11560 A43 2.10084 -0.00000 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2.10765 A62 2.10217 -0.00000 -0.00000 -0.00000 -0.00000 2.10217 A63 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A64 2.08883 0.00000 -0.00000 0.00000 0.00000 2.08883 A65 2.09943 -0.00000 0.00000 -0.00000 0.00000 2.09943 A66 2.09491 0.00000 -0.00000 -0.00000 -0.00000 2.09491 A67 2.09649 0.00000 0.00000 0.00000 0.00000 2.09649 A68 2.09259 -0.00000 -0.00000 -0.00000 -0.00000 2.09259 A69 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 0.00000 -0.00000 0.00000 0.00000 2.08892 A71 2.09471 0.00000 -0.00000 -0.00000 -0.00000 2.09471 A72 2.09956 -0.00000 0.00000 -0.00000 0.00000 2.09956 A73 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A74 2.07937 -0.00000 -0.00000 -0.00000 -0.00000 2.07937 A75 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A76 3.14138 0.00000 -0.00000 -0.00000 -0.00000 3.14138 A77 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D1 0.00733 -0.00000 -0.00000 -0.00000 -0.00000 0.00733 D2 3.13356 -0.00000 -0.00000 -0.00000 -0.00000 3.13355 D3 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00838 D4 3.12251 -0.00000 -0.00000 -0.00000 -0.00000 3.12251 D5 -0.85006 -0.00000 -0.00000 0.00000 -0.00000 -0.85006 D6 1.68445 0.00000 -0.00000 -0.00000 -0.00000 1.68445 D7 2.90723 -0.00000 -0.00000 -0.00000 -0.00000 2.90722 D8 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D9 3.13424 -0.00000 -0.00000 -0.00000 -0.00000 3.13424 D10 0.00716 0.00000 -0.00000 0.00000 0.00000 0.00716 D11 -3.13134 -0.00000 -0.00000 -0.00000 -0.00000 -3.13134 D12 -0.00068 0.00000 -0.00000 0.00000 0.00000 -0.00068 D13 3.11911 0.00000 0.00000 -0.00000 0.00000 3.11911 D14 0.00553 0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13676 0.00000 0.00000 0.00000 0.00000 -3.13676 D16 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D17 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13432 D18 -3.12111 -0.00000 -0.00000 0.00000 -0.00000 -3.12111 D19 0.01754 0.00000 -0.00000 0.00000 -0.00000 0.01754 D20 -0.84122 0.00000 0.00000 0.00000 0.00000 -0.84122 D21 -2.99318 0.00000 0.00000 -0.00000 0.00000 -2.99318 D22 1.21680 0.00000 0.00000 -0.00000 0.00000 1.21681 D23 2.27333 0.00000 0.00001 -0.00000 0.00000 2.27334 D24 0.12137 0.00000 0.00001 -0.00001 0.00000 0.12138 D25 -1.95182 0.00000 0.00001 -0.00001 0.00000 -1.95182 D26 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00409 D27 -3.13129 0.00000 0.00000 0.00000 0.00000 -3.13128 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D30 1.17320 0.00000 -0.00000 0.00001 0.00001 1.17321 D31 -1.31925 -0.00000 -0.00000 0.00001 0.00001 -1.31924 D32 -2.62472 -0.00000 -0.00000 0.00001 0.00001 -2.62471 D33 -3.00036 0.00000 -0.00000 0.00001 0.00001 -3.00035 D34 0.79038 0.00000 -0.00000 0.00001 0.00001 0.79039 D35 -0.51510 0.00000 -0.00000 0.00001 0.00001 -0.51508 D36 -0.90242 0.00000 -0.00000 0.00001 0.00001 -0.90242 D37 2.88831 0.00000 -0.00000 0.00001 0.00001 2.88832 D38 1.58284 0.00000 -0.00000 0.00001 0.00001 1.58285 D39 -0.03396 0.00000 0.00000 -0.00000 -0.00000 -0.03396 D40 -2.58420 0.00000 0.00000 0.00001 0.00001 -2.58419 D41 2.44758 0.00000 0.00000 -0.00001 -0.00000 2.44758 D42 -0.10266 -0.00000 0.00000 0.00000 0.00001 -0.10265 D43 0.07934 0.00000 -0.00000 0.00000 0.00000 0.07934 D44 2.67346 0.00000 -0.00000 0.00000 0.00000 2.67346 D45 -2.39485 0.00000 -0.00000 0.00000 -0.00000 -2.39485 D46 0.19927 0.00000 -0.00000 0.00000 0.00000 0.19927 D47 -2.89189 -0.00000 -0.00001 0.00002 0.00002 -2.89187 D48 0.26652 -0.00000 -0.00000 0.00003 0.00002 0.26654 D49 -0.27040 -0.00000 -0.00000 0.00001 0.00001 -0.27039 D50 2.88801 0.00000 -0.00000 0.00002 0.00001 2.88802 D51 2.28730 -0.00000 -0.00001 0.00003 0.00002 2.28732 D52 -0.83748 -0.00000 -0.00000 0.00003 0.00002 -0.83746 D53 0.05085 0.00000 0.00001 -0.00004 -0.00003 0.05082 D54 3.08344 0.00000 0.00001 -0.00003 -0.00002 3.08341 D55 -2.52205 0.00000 0.00001 -0.00002 -0.00002 -2.52207 D56 0.51054 0.00000 0.00000 -0.00002 -0.00001 0.51052 D57 1.21008 0.00000 0.00001 -0.00004 -0.00003 1.21005 D58 -2.04052 0.00000 0.00001 -0.00003 -0.00002 -2.04054 D59 -0.22674 0.00000 0.00000 -0.00001 -0.00001 -0.22675 D60 -2.56738 0.00000 0.00000 -0.00001 -0.00000 -2.56739 D61 2.28238 0.00000 -0.00000 0.00001 0.00001 2.28238 D62 -0.05827 0.00000 -0.00000 0.00001 0.00001 -0.05826 D63 3.13134 0.00000 0.00000 -0.00000 0.00000 3.13134 D64 -0.20466 0.00000 0.00000 -0.00001 -0.00000 -0.20466 D65 -0.02725 0.00000 -0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 -0.00000 -0.00000 -0.00001 -0.00001 2.91993 D67 -2.84012 0.00000 0.00000 -0.00001 -0.00001 -2.84013 D68 0.47926 -0.00000 0.00000 -0.00001 -0.00001 0.47925 D69 0.49219 0.00000 0.00000 -0.00000 -0.00000 0.49219 D70 -2.47161 0.00000 0.00000 -0.00000 -0.00000 -2.47161 D71 -0.25770 -0.00000 -0.00000 0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 -0.00000 0.00000 0.00000 2.69418 D73 2.77576 0.00000 -0.00000 0.00002 0.00001 2.77577 D74 -0.25339 -0.00000 -0.00000 0.00001 0.00001 -0.25339 D75 -0.06649 0.00000 0.00001 0.00002 0.00003 -0.06646 D76 3.05890 0.00000 0.00001 0.00001 0.00002 3.05893 D77 1.26683 0.00000 0.00001 0.00002 0.00003 1.26685 D78 -1.89096 0.00000 0.00001 0.00002 0.00002 -1.89094 D79 -2.68234 0.00000 0.00001 0.00002 0.00002 -2.68232 D80 0.44305 0.00000 0.00001 0.00002 0.00002 0.44307 D81 0.00812 -0.00000 -0.00000 -0.00000 -0.00000 0.00812 D82 3.13974 -0.00000 -0.00000 -0.00000 -0.00001 3.13973 D83 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12163 D84 0.00998 -0.00000 0.00000 -0.00000 -0.00000 0.00998 D85 -2.95344 0.00000 0.00000 0.00000 0.00001 -2.95344 D86 0.18855 0.00000 0.00000 0.00001 0.00001 0.18856 D87 0.19854 0.00000 0.00001 0.00000 0.00001 0.19855 D88 -2.94265 0.00000 0.00001 0.00001 0.00001 -2.94263 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02164 0.00000 0.00000 0.00000 0.00000 0.02164 D91 0.00882 -0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12035 0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 -0.00000 -0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 -0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 -0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00478 0.00000 -0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12459 0.00000 -0.00000 0.00000 0.00000 3.12460 D100 -0.01075 -0.00000 -0.00000 0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 -0.00000 -0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 -0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 -0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.119825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702884 5.253424 7.299994 2 9 0 -1.095064 8.018740 3.886611 3 9 0 3.921159 9.708282 4.018156 4 8 0 3.114596 5.637898 4.848984 5 1 0 3.291231 5.419321 3.912293 6 7 0 5.238994 7.464296 0.932076 7 7 0 4.373449 6.037497 2.444563 8 7 0 4.968076 7.082795 3.068150 9 7 0 2.058797 7.509273 8.470590 10 7 0 -0.511717 9.399506 15.388689 11 6 0 4.559854 6.315763 1.166687 12 6 0 5.473103 7.920348 2.151349 13 6 0 4.956316 7.167503 4.518560 14 6 0 3.554947 6.926144 5.049157 15 6 0 2.442634 8.032170 4.944391 16 6 0 1.083258 7.559951 4.602640 17 6 0 0.139098 8.436361 4.210723 18 6 0 0.379443 9.855966 4.369404 19 6 0 1.668202 10.259562 4.336072 20 6 0 2.682300 9.397529 4.456963 21 6 0 3.103877 7.548835 6.300884 22 6 0 2.323021 6.880683 7.361974 23 6 0 1.047585 5.474333 8.868873 24 6 0 1.335565 6.724873 9.341068 25 6 0 0.939877 7.282834 10.648899 26 6 0 0.403865 6.470880 11.656259 27 6 0 0.026662 7.010270 12.875429 28 6 0 0.187879 8.381327 13.106357 29 6 0 0.728883 9.202109 12.110874 30 6 0 1.100511 8.651701 10.894288 31 6 0 -0.199016 8.944595 14.368646 32 1 0 4.193027 5.666466 0.385206 33 1 0 5.989622 8.831723 2.412230 34 1 0 0.852067 6.506199 4.686102 35 1 0 -0.453335 10.488392 4.671752 36 1 0 3.744875 8.323851 6.708298 37 1 0 0.485873 4.683649 9.344134 38 1 0 0.287477 5.404407 11.498596 39 1 0 -0.386127 6.374519 13.650270 40 1 0 0.854343 10.263542 12.292031 41 1 0 1.519966 9.281009 10.118635 42 1 0 5.344820 8.140559 4.805521 43 1 0 5.602123 6.386914 4.928623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208327 0.000000 3 F 5.961289 5.294748 0.000000 4 O 2.854505 4.931106 4.231885 0.000000 5 H 3.745249 5.098747 4.336266 0.977940 0.000000 6 N 7.611991 7.011204 4.036837 4.815700 4.105776 7 N 5.596596 5.992450 4.019381 2.743288 1.925504 8 N 5.649476 6.189309 2.981901 2.948641 2.508292 9 N 2.566286 5.587420 5.303603 4.211031 5.163803 10 N 9.355290 11.599337 12.207979 11.763725 12.728392 11 C 6.848963 6.502016 4.477498 4.013425 3.154578 12 C 6.916327 6.794235 3.014997 4.248455 3.757209 13 C 4.688805 6.143546 2.788819 2.416776 2.489218 14 C 3.360714 4.916085 2.989543 1.376066 1.905918 15 C 3.717193 3.692478 2.419359 2.488608 2.934675 16 C 3.602738 2.338434 3.607025 2.807366 3.151827 17 C 4.703203 1.342615 3.994852 4.134290 4.373503 18 C 5.614557 2.404716 3.562153 5.050064 5.326469 19 C 5.817857 3.585937 2.341109 4.869795 5.122669 20 C 5.120126 4.061384 1.350515 3.804653 4.061231 21 C 2.868783 4.866275 3.246846 2.399960 3.205511 22 C 1.742523 5.005660 4.661597 2.913113 3.869537 23 C 1.714526 5.990650 7.050759 4.523140 5.441017 24 C 2.542846 6.110086 6.627173 4.952301 5.916138 25 C 3.989467 7.100077 7.664046 6.408918 7.374511 26 C 4.706027 8.062883 9.010702 7.374341 8.331366 27 C 6.081258 9.114501 10.044783 8.708763 9.670902 28 C 6.767043 9.315639 9.914312 9.180211 10.145693 29 C 6.299632 8.506800 8.714295 8.433877 9.385726 30 C 4.982981 7.370803 7.506905 7.048777 7.999737 31 C 8.198037 10.560927 11.166544 10.608404 11.573448 32 H 7.361095 6.764388 5.441371 4.592292 3.648926 33 H 7.420956 7.282000 2.761502 4.940047 4.601737 34 H 3.020888 2.591966 4.485400 2.428891 2.780217 35 H 6.241941 2.669728 4.491319 6.024021 6.347757 36 H 3.734615 5.610706 3.030610 3.326957 4.057059 37 H 2.446277 6.588380 8.087903 5.294068 6.157609 38 H 4.433332 8.166301 9.363972 7.229416 8.159336 39 H 6.778409 9.926485 11.065456 9.500543 10.452922 40 H 7.123324 8.915740 8.841419 9.050098 9.981228 41 H 4.919313 6.875306 6.569942 6.601843 7.521217 42 H 5.274623 6.506255 2.259317 3.352477 3.524233 43 H 4.702368 6.971440 3.832243 2.599069 2.703588 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181984 6.620931 6.150784 0.000000 10 N 15.678309 14.237919 13.681775 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811961 15.410893 12 C 1.322655 2.200078 1.340549 7.194392 14.602505 13 C 3.609829 2.432717 1.452929 4.912327 12.370971 14 C 4.480622 2.871158 2.438413 3.779512 11.382496 15 C 4.923493 3.735760 3.286252 3.585363 10.939888 16 C 5.545478 4.219065 4.204063 3.989396 11.057431 17 C 6.140308 5.177219 5.143602 4.763528 11.238244 18 C 6.414869 5.851307 5.517181 5.014670 11.064681 19 C 5.670208 5.359290 4.752751 4.981053 11.298323 20 C 4.764337 4.266093 3.537170 4.479226 11.388784 21 C 5.778406 4.332109 3.760718 2.408605 9.954180 22 C 7.084285 5.394085 5.047187 1.301525 8.877407 23 C 9.193509 7.256051 7.183717 2.306981 7.768295 24 C 9.300250 7.567232 7.257599 1.376982 6.865846 25 C 10.626947 8.980613 8.586860 2.459327 5.390087 26 C 11.805653 10.039957 9.744848 3.737050 4.831788 27 C 13.039104 11.342125 10.982055 4.876595 3.509241 28 C 13.212412 11.691295 11.193840 5.074559 2.595219 29 C 12.178942 10.804406 10.209462 4.229189 3.510288 30 C 10.852772 9.431015 8.869496 2.845658 4.833025 31 C 14.570678 13.097420 12.564488 6.476491 1.159833 32 H 2.150652 2.100278 3.131275 8.562961 16.160901 33 H 2.150385 3.228120 2.128975 7.341933 14.525091 34 H 5.852845 4.200513 4.460018 4.096913 11.170340 35 H 7.452043 6.933157 6.600100 5.442161 10.772271 36 H 6.027933 4.878725 4.035730 2.571394 9.727527 37 H 10.054197 8.034316 8.076758 3.349824 7.731179 38 H 11.849557 9.953465 9.787615 4.091070 5.633147 39 H 13.949268 12.179286 11.880674 5.839042 3.491191 40 H 12.494380 11.279015 10.588670 4.862111 3.493132 41 H 10.075936 8.806482 8.150518 2.479000 5.649358 42 H 3.933460 3.307650 2.068636 4.962782 12.160898 43 H 4.155118 2.793258 2.085096 5.134236 12.484700 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056596 3.614561 1.517768 0.000000 15 C 4.658295 4.122782 2.692132 1.572103 0.000000 16 C 5.043856 5.040778 3.893797 2.590431 1.479084 17 C 5.771150 5.740984 4.991027 3.827761 2.451106 18 C 6.345570 5.883175 5.310163 4.373756 2.813112 19 C 5.827538 4.972143 4.517280 3.896148 2.435379 20 C 4.883483 3.909795 3.185586 2.686997 1.469433 21 C 5.477254 4.792692 2.598773 1.469023 1.584591 22 C 6.610911 6.176936 3.886066 2.620846 2.680473 23 C 8.506921 8.407932 6.088532 4.794252 4.887765 24 C 8.796812 8.380957 6.046680 4.835976 4.718622 25 C 10.195676 9.652198 7.329812 6.190552 5.946528 26 C 11.283945 10.869289 8.494517 7.334193 7.186332 27 C 12.574848 12.062249 9.703786 8.585244 8.353595 28 C 12.881631 12.172029 9.897555 8.852863 8.474876 29 C 11.949166 11.105975 8.924911 7.939427 7.460843 30 C 10.585362 9.802726 7.597367 6.570188 6.130774 31 C 14.277581 13.508678 11.258761 10.247891 9.829925 32 H 1.080213 3.136533 4.463221 4.873025 5.426472 33 H 3.150503 1.079563 2.876452 4.063527 4.430829 34 H 5.115685 5.456992 4.160559 2.759298 2.219280 35 H 7.404618 6.933249 6.349494 5.375720 3.807098 36 H 5.950299 4.890335 2.756752 2.177707 2.211849 37 H 9.280719 9.331926 7.031398 5.735402 5.865087 38 H 11.217491 10.981425 8.580644 7.388323 7.382915 39 H 13.427808 12.997898 10.609366 9.477104 9.302797 40 H 12.372916 11.386700 9.318717 8.419663 7.841525 41 H 9.908127 8.997574 6.901902 5.948626 5.402196 42 H 4.145740 2.666379 1.086333 2.176650 2.907528 43 H 3.904299 3.175110 1.092950 2.120431 3.562231 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448524 0.000000 19 C 2.775089 2.382841 1.350889 0.000000 20 C 2.440256 2.729900 2.349676 1.336454 0.000000 21 C 2.639519 3.734487 4.059065 3.642759 2.644890 22 C 3.100378 4.137636 4.645996 4.582760 3.860400 23 C 4.748875 5.594400 6.315880 6.620412 6.126068 24 C 4.818061 5.539058 5.952760 6.136339 5.728112 25 C 6.054305 6.589536 6.809343 7.017347 6.771119 26 C 7.169462 7.705142 8.034778 8.338932 8.098543 27 C 8.358085 8.781999 8.976352 9.282950 9.144506 28 C 8.590086 8.895938 8.862596 9.090491 9.059074 29 C 7.693884 7.959058 7.776889 7.902410 7.901670 30 C 6.385692 6.755792 6.674152 6.776259 6.670643 31 C 9.946676 10.176248 10.057339 10.289227 10.331922 32 H 5.571597 6.224246 6.925977 6.563582 5.725586 33 H 5.521567 6.133475 6.029404 4.941109 3.929307 34 H 1.082038 2.111832 3.397735 3.856984 3.429584 35 H 3.307818 2.185029 1.088529 2.160084 3.326908 36 H 3.478727 4.387729 4.375378 3.699595 2.711155 37 H 5.577791 6.368282 7.177195 7.587450 7.136484 38 H 7.268689 7.894799 8.405368 8.762458 8.441848 39 H 9.242508 9.676368 9.941884 10.298938 10.152376 40 H 8.154051 8.316111 7.947306 7.997479 8.091953 41 H 5.794736 6.125655 5.889400 5.866650 5.780929 42 H 4.305715 5.247935 5.271412 4.269435 2.964875 43 H 4.680002 5.878797 6.294715 5.551960 4.220384 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093610 4.721438 3.029357 2.508523 1.400482 27 C 7.279007 5.973963 4.410655 3.779734 2.421918 28 C 7.450540 6.309413 5.210180 4.270647 2.794868 29 C 6.490755 5.521082 4.950601 3.765181 2.421881 30 C 5.131194 4.136215 3.768392 2.486044 1.399935 31 C 8.828705 7.727474 6.621498 5.706019 4.230254 32 H 6.302762 7.324380 9.050046 9.460062 10.887563 33 H 5.009487 6.461462 8.796820 8.608592 9.784769 34 H 2.960618 3.076399 4.312603 4.685113 6.013802 35 H 4.893753 5.287817 6.708902 6.258334 6.924084 36 H 1.085133 2.128777 4.479197 3.910624 4.947733 37 H 4.931998 3.482963 1.080081 2.211013 2.943517 38 H 6.288631 4.840916 2.738265 2.738073 2.162428 39 H 8.220257 6.865737 5.072241 4.653622 3.404636 40 H 6.951538 6.156802 5.889981 4.632703 3.404676 41 H 4.481565 3.742411 4.034331 2.678142 2.147181 42 H 2.758274 4.153795 6.487359 6.216871 7.367788 43 H 3.078051 4.113091 6.091157 6.147146 7.433759 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918115 13.235183 13.610267 12.727622 11.354123 33 H 11.055601 12.180029 12.174869 11.039758 9.791891 34 H 6.984641 8.246238 8.652048 7.900021 6.573163 35 H 8.102995 8.923455 8.717422 7.641512 6.671419 36 H 6.251252 7.320116 7.320565 6.249429 4.962122 37 H 2.923498 4.253714 5.283554 5.303808 4.304207 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610080 9.730559 9.775270 8.706432 7.439659 43 H 8.502353 9.727592 10.008349 9.124611 7.809157 31 32 33 34 35 31 C 0.000000 32 H 15.019081 0.000000 33 H 13.463576 4.165985 0.000000 34 H 10.040030 5.510434 6.080545 0.000000 35 H 9.822309 7.950731 7.025787 4.190720 0.000000 36 H 8.638317 6.873430 4.873708 3.970071 5.143707 37 H 6.623477 9.745323 9.774920 5.015282 7.510547 38 H 4.583317 11.782590 11.261572 6.924072 8.544091 39 H 2.675138 14.051047 13.152246 9.050236 9.876348 40 H 2.676101 13.192892 11.226383 8.483383 7.734936 41 H 4.596810 10.721466 8.920111 6.136617 5.917789 42 H 11.083049 5.194896 2.573192 4.782282 6.256901 43 H 11.371411 4.811158 3.529799 4.757739 7.318243 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589666 2.280473 0.000000 39 H 8.309996 4.707678 2.454498 0.000000 40 H 6.579943 6.321477 4.956013 4.302101 0.000000 41 H 4.182914 4.775449 4.295504 4.955130 2.476303 42 H 2.492787 7.493905 8.823860 10.686077 8.984391 43 H 3.219991 6.969495 8.507369 10.579528 9.580681 41 42 43 41 H 0.000000 42 H 6.645249 0.000000 43 H 7.209440 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251298 0.0642731 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1510688341 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1169430456 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000021 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1806 1313. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3341 1197. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001716 -0.000000401 0.000000149 2 9 -0.000000253 -0.000002608 -0.000000277 3 9 -0.000001524 0.000000987 -0.000000152 4 8 0.000001639 0.000000502 0.000000166 5 1 0.000001691 0.000000671 0.000000231 6 7 0.000000395 0.000001955 0.000000012 7 7 0.000001517 0.000001390 0.000000250 8 7 0.000000476 0.000001882 0.000000134 9 7 -0.000000068 -0.000000003 0.000000027 10 7 -0.000001726 -0.000001422 -0.000000248 11 6 0.000001153 0.000001248 0.000000302 12 6 0.000000018 0.000001990 0.000000352 13 6 0.000000447 0.000001863 0.000000131 14 6 0.000000377 0.000001122 0.000000005 15 6 -0.000000230 -0.000000145 -0.000000317 16 6 0.000000089 -0.000000879 -0.000000019 17 6 -0.000000294 -0.000001746 0.000000045 18 6 -0.000001678 -0.000001478 -0.000000402 19 6 -0.000001894 -0.000000267 -0.000000154 20 6 -0.000000832 0.000000091 0.000000168 21 6 0.000000098 0.000000637 0.000000298 22 6 0.000000422 0.000000236 0.000000044 23 6 0.000001366 -0.000000632 -0.000000005 24 6 0.000000598 -0.000000372 0.000000021 25 6 -0.000000031 -0.000000653 -0.000000061 26 6 0.000000632 -0.000000992 -0.000000039 27 6 0.000000059 -0.000001143 -0.000000080 28 6 -0.000000877 -0.000001045 -0.000000163 29 6 -0.000001414 -0.000000708 -0.000000139 30 6 -0.000001060 -0.000000543 -0.000000177 31 6 -0.000001434 -0.000001225 -0.000000199 32 1 0.000001798 0.000001038 0.000000196 33 1 -0.000000712 0.000002549 0.000000119 34 1 0.000000972 -0.000001051 -0.000000120 35 1 -0.000001986 -0.000002081 -0.000000280 36 1 -0.000000433 0.000001045 0.000000045 37 1 0.000001989 -0.000001085 0.000000105 38 1 0.000001341 -0.000001078 0.000000041 39 1 0.000000521 -0.000001439 -0.000000057 40 1 -0.000002194 -0.000000618 -0.000000233 41 1 -0.000001360 -0.000000269 -0.000000132 42 1 -0.000000395 0.000002218 0.000000105 43 1 0.000001078 0.000002457 0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002608 RMS 0.000001011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000081 Search for a local minimum. Step number 75 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 75 DE= -4.77D-11 DEPred=-3.12D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00167 0.00196 0.00325 0.00954 0.01104 Eigenvalues --- 0.01252 0.01536 0.01555 0.01586 0.01810 Eigenvalues --- 0.01876 0.01949 0.01983 0.02068 0.02098 Eigenvalues --- 0.02108 0.02142 0.02155 0.02163 0.02197 Eigenvalues --- 0.02213 0.02224 0.02232 0.02254 0.02379 Eigenvalues --- 0.02458 0.02526 0.02542 0.02603 0.02743 Eigenvalues --- 0.02892 0.03389 0.05007 0.05251 0.05479 Eigenvalues --- 0.05685 0.05983 0.06554 0.06998 0.07250 Eigenvalues --- 0.07672 0.08267 0.09166 0.10201 0.12184 Eigenvalues --- 0.12967 0.15017 0.15820 0.15880 0.15964 Eigenvalues --- 0.15999 0.16001 0.16009 0.16018 0.16118 Eigenvalues --- 0.16823 0.17822 0.19457 0.20544 0.20822 Eigenvalues --- 0.22017 0.22596 0.22828 0.22947 0.23825 Eigenvalues --- 0.23971 0.24416 0.24573 0.24682 0.24985 Eigenvalues --- 0.25040 0.25414 0.25539 0.26014 0.27905 Eigenvalues --- 0.29122 0.29974 0.30404 0.30892 0.32327 Eigenvalues --- 0.33150 0.33575 0.34361 0.34747 0.34972 Eigenvalues --- 0.35084 0.35176 0.35254 0.35347 0.35415 Eigenvalues --- 0.35420 0.35447 0.35602 0.35644 0.35774 Eigenvalues --- 0.35992 0.36113 0.36590 0.40582 0.41323 Eigenvalues --- 0.42245 0.42543 0.43968 0.45825 0.46610 Eigenvalues --- 0.46653 0.47879 0.48344 0.49052 0.50464 Eigenvalues --- 0.50649 0.51294 0.52138 0.52616 0.53294 Eigenvalues --- 0.54991 0.56506 0.56780 0.58354 0.60964 Eigenvalues --- 0.64528 0.68012 1.28379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.20393854D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81509 0.18491 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 -0.00000 0.00000 0.00000 3.29289 R2 3.23998 0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 -0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 -0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 -0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 0.00000 0.00000 2.74564 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 -0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 -0.00000 -0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 0.00000 -0.00000 0.00000 0.00000 2.06538 R21 2.97084 -0.00000 -0.00000 -0.00001 -0.00001 2.97084 R22 2.77605 -0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 -0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54457 -0.00000 -0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73731 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 0.00000 -0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 -0.00000 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-0.00000 -0.00000 0.02164 D91 0.00882 0.00000 -0.00000 0.00000 0.00000 0.00882 D92 -3.12035 0.00000 -0.00000 0.00000 0.00000 -3.12035 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D99 3.12460 -0.00000 -0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 -0.00000 0.00000 0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 0.00000 -0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.854444D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702855 5.253435 7.299977 2 9 0 -1.095082 8.018738 3.886627 3 9 0 3.921128 9.708287 4.018111 4 8 0 3.114602 5.637901 4.848981 5 1 0 3.291245 5.419320 3.912292 6 7 0 5.239029 7.464273 0.932080 7 7 0 4.373483 6.037482 2.444574 8 7 0 4.968090 7.082795 3.068156 9 7 0 2.058787 7.509276 8.470582 10 7 0 -0.511676 9.399498 15.388703 11 6 0 4.559899 6.315735 1.166697 12 6 0 5.473117 7.920343 2.151350 13 6 0 4.956313 7.167520 4.518564 14 6 0 3.554943 6.926152 5.049151 15 6 0 2.442627 8.032167 4.944376 16 6 0 1.083250 7.559945 4.602625 17 6 0 0.139081 8.436359 4.210737 18 6 0 0.379422 9.855963 4.369442 19 6 0 1.668179 10.259560 4.336096 20 6 0 2.682283 9.397531 4.456954 21 6 0 3.103864 7.548841 6.300877 22 6 0 2.323005 6.880689 7.361964 23 6 0 1.047557 5.474344 8.868857 24 6 0 1.335549 6.724878 9.341057 25 6 0 0.939870 7.282837 10.648893 26 6 0 0.403851 6.470884 11.656249 27 6 0 0.026658 7.010272 12.875423 28 6 0 0.187895 8.381324 13.106360 29 6 0 0.728906 9.202105 12.110881 30 6 0 1.100522 8.651701 10.894290 31 6 0 -0.198987 8.944589 14.368655 32 1 0 4.193091 5.666424 0.385219 33 1 0 5.989622 8.831727 2.412226 34 1 0 0.852068 6.506191 4.686064 35 1 0 -0.453351 10.488380 4.671819 36 1 0 3.744855 8.323861 6.708293 37 1 0 0.485840 4.683662 9.344115 38 1 0 0.287447 5.404414 11.498580 39 1 0 -0.386137 6.374521 13.650262 40 1 0 0.854383 10.263535 12.292045 41 1 0 1.519985 9.281007 10.118640 42 1 0 5.344801 8.140585 4.805516 43 1 0 5.602129 6.386946 4.928643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208293 0.000000 3 F 5.961299 5.294736 0.000000 4 O 2.854509 4.931121 4.231888 0.000000 5 H 3.745252 5.098775 4.336264 0.977940 0.000000 6 N 7.611994 7.011258 4.036836 4.815698 4.105772 7 N 5.596599 5.992503 4.019384 2.743286 1.925502 8 N 5.649480 6.189341 2.981904 2.948640 2.508291 9 N 2.566286 5.587404 5.303627 4.211032 5.163804 10 N 9.355291 11.599336 12.208008 11.763725 12.728394 11 C 6.848964 6.502081 4.477499 4.013422 3.154574 12 C 6.916331 6.794271 3.014998 4.248453 3.757206 13 C 4.688813 6.143558 2.788827 2.416777 2.489221 14 C 3.360719 4.916090 2.989550 1.376067 1.905918 15 C 3.717186 3.692479 2.419361 2.488606 2.934675 16 C 3.602723 2.338434 3.607018 2.807372 3.151837 17 C 4.703169 1.342615 3.994845 4.134301 4.373526 18 C 5.614515 2.404718 3.562151 5.050071 5.326490 19 C 5.817824 3.585933 2.341110 4.869797 5.122682 20 C 5.120117 4.061383 1.350514 3.804656 4.061238 21 C 2.868783 4.866267 3.246867 2.399960 3.205512 22 C 1.742523 5.005641 4.661615 2.913114 3.869538 23 C 1.714526 5.990614 7.050774 4.523143 5.441019 24 C 2.542846 6.110061 6.627194 4.952302 5.916140 25 C 3.989468 7.100057 7.664070 6.408919 7.374513 26 C 4.706028 8.062857 9.010725 7.374343 8.331368 27 C 6.081259 9.114481 10.044808 8.708764 9.670903 28 C 6.767044 9.315631 9.914340 9.180212 10.145695 29 C 6.299632 8.506800 8.714323 8.433877 9.385728 30 C 4.982981 7.370798 7.506932 7.048778 7.999740 31 C 8.198038 10.560923 11.166573 10.608405 11.573451 32 H 7.361095 6.764468 5.441372 4.592290 3.648922 33 H 7.420961 7.282022 2.761502 4.940045 4.601734 34 H 3.020890 2.591968 4.485389 2.428894 2.780215 35 H 6.241882 2.669733 4.491320 6.024021 6.347775 36 H 3.734618 5.610695 3.030641 3.326957 4.057060 37 H 2.446276 6.588340 8.087916 5.294071 6.157613 38 H 4.433332 8.166266 9.363993 7.229418 8.159337 39 H 6.778410 9.926460 11.065481 9.500544 10.452923 40 H 7.123324 8.915749 8.841448 9.050098 9.981231 41 H 4.919313 6.875310 6.569971 6.601843 7.521219 42 H 5.274632 6.506251 2.259323 3.352478 3.524234 43 H 4.702383 6.971455 3.832250 2.599078 2.703600 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181991 6.620934 6.150784 0.000000 10 N 15.678318 14.237921 13.681770 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811968 15.410902 12 C 1.322655 2.200078 1.340549 7.194395 14.602505 13 C 3.609829 2.432717 1.452929 4.912321 12.370955 14 C 4.480624 2.871160 2.438414 3.779512 11.382494 15 C 4.923503 3.735770 3.286255 3.585370 10.939902 16 C 5.545498 4.219088 4.204075 3.989403 11.057451 17 C 6.140359 5.177267 5.143632 4.763511 11.238240 18 C 6.414936 5.851361 5.517216 5.014634 11.064652 19 C 5.670266 5.359334 4.752780 4.981025 11.298301 20 C 4.764365 4.266117 3.537185 4.479226 11.388789 21 C 5.778413 4.332114 3.760721 2.408604 9.954177 22 C 7.084291 5.394087 5.047188 1.301525 8.877407 23 C 9.193513 7.256053 7.183719 2.306980 7.768296 24 C 9.300256 7.567234 7.257600 1.376982 6.865846 25 C 10.626954 8.980615 8.586859 2.459327 5.390087 26 C 11.805658 10.039958 9.744848 3.737050 4.831788 27 C 13.039110 11.342126 10.982054 4.876595 3.509242 28 C 13.212420 11.691297 11.193837 5.074558 2.595220 29 C 12.178951 10.804409 10.209458 4.229187 3.510288 30 C 10.852781 9.431018 8.869494 2.845657 4.833025 31 C 14.570687 13.097422 12.564484 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562970 16.160916 33 H 2.150385 3.228120 2.128975 7.341936 14.525088 34 H 5.852841 4.200515 4.460015 4.096941 11.170384 35 H 7.452118 6.933213 6.600134 5.442104 10.772217 36 H 6.027942 4.878729 4.035734 2.571388 9.727516 37 H 10.054200 8.034318 8.076761 3.349824 7.731182 38 H 11.849561 9.953465 9.787616 4.091071 5.633147 39 H 13.949273 12.179286 11.880672 5.839041 3.491191 40 H 12.494390 11.279019 10.588665 4.862109 3.493132 41 H 10.075947 8.806486 8.150515 2.478998 5.649358 42 H 3.933458 3.307650 2.068635 4.962777 12.160881 43 H 4.155117 2.793259 2.085096 5.134221 12.484667 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056599 3.614562 1.517768 0.000000 15 C 4.658309 4.122786 2.692127 1.572098 0.000000 16 C 5.043882 5.040790 3.893800 2.590433 1.479085 17 C 5.771209 5.741018 4.991035 3.827763 2.451106 18 C 6.345642 5.883220 5.310169 4.373754 2.813111 19 C 5.827597 4.972183 4.517281 3.896143 2.435375 20 C 4.883513 3.909814 3.185586 2.686996 1.469434 21 C 5.477261 4.792697 2.598771 1.469024 1.584592 22 C 6.610915 6.176940 3.886066 2.620848 2.680474 23 C 8.506923 8.407936 6.088535 4.794255 4.887763 24 C 8.796818 8.380960 6.046677 4.835978 4.718626 25 C 10.195682 9.652201 7.329805 6.190553 5.946536 26 C 11.283949 10.869291 8.494513 7.334194 7.186338 27 C 12.574853 12.062251 9.703779 8.585244 8.353603 28 C 12.881639 12.172030 9.897544 8.852862 8.474887 29 C 11.949176 11.105976 8.924896 7.939426 7.460857 30 C 10.585371 9.802728 7.597354 6.570187 6.130787 31 C 14.277590 13.508678 11.258747 10.247890 9.829938 32 H 1.080214 3.136532 4.463221 4.873029 5.426489 33 H 3.150503 1.079563 2.876451 4.063527 4.430830 34 H 5.115685 5.456986 4.160558 2.759299 2.219281 35 H 7.404696 6.933297 6.349493 5.375711 3.807094 36 H 5.950307 4.890342 2.756749 2.177707 2.211852 37 H 9.280721 9.331930 7.031403 5.735406 5.865084 38 H 11.217493 10.981428 8.580645 7.388325 7.382918 39 H 13.427812 12.997900 10.609360 9.477105 9.302803 40 H 12.372928 11.386701 9.318698 8.419660 7.841541 41 H 9.908138 8.997576 6.901886 5.948623 5.402211 42 H 4.145739 2.666377 1.086333 2.176648 2.907516 43 H 3.904300 3.175108 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775085 2.382838 1.350887 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639520 3.734476 4.059043 3.642739 2.644889 22 C 3.100377 4.137615 4.645961 4.582733 3.860396 23 C 4.748867 5.594367 6.315831 6.620376 6.126060 24 C 4.818064 5.539033 5.952716 6.136306 5.728109 25 C 6.054313 6.589516 6.809301 7.017316 6.771118 26 C 7.169467 7.705118 8.034732 8.338899 8.098541 27 C 8.358094 8.781979 8.976309 9.282919 9.144505 28 C 8.590101 8.895927 8.862561 9.090465 9.059077 29 C 7.693904 7.959054 7.776860 7.902387 7.901675 30 C 6.385709 6.755784 6.674120 6.776235 6.670647 31 C 9.946694 10.176241 10.057307 10.289203 10.331926 32 H 5.571629 6.224317 6.926062 6.563650 5.725620 33 H 5.521572 6.133497 6.029436 4.941139 3.929318 34 H 1.082038 2.111832 3.397737 3.856980 3.429581 35 H 3.307818 2.185032 1.088529 2.160084 3.326909 36 H 3.478728 4.387716 4.375352 3.699572 2.711154 37 H 5.577781 6.368245 7.177144 7.587412 7.136475 38 H 7.268687 7.894768 8.405317 8.762422 8.441843 39 H 9.242514 9.676345 9.941838 10.298905 10.152374 40 H 8.154076 8.316115 7.947285 7.997463 8.091961 41 H 5.794758 6.125655 5.889375 5.866630 5.780935 42 H 4.305709 5.247930 5.271401 4.269421 2.964863 43 H 4.680009 5.878807 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093609 4.721438 3.029357 2.508523 1.400482 27 C 7.279005 5.973963 4.410656 3.779734 2.421918 28 C 7.450537 6.309413 5.210181 4.270647 2.794868 29 C 6.490751 5.521081 4.950602 3.765181 2.421881 30 C 5.131191 4.136215 3.768392 2.486044 1.399935 31 C 8.828702 7.727474 6.621499 5.706019 4.230254 32 H 6.302771 7.324386 9.050049 9.460070 10.887573 33 H 5.009491 6.461465 8.796824 8.608595 9.784771 34 H 2.960629 3.076417 4.312618 4.685140 6.013835 35 H 4.893720 5.287766 6.708830 6.258266 6.924015 36 H 1.085133 2.128776 4.479196 3.910620 4.947727 37 H 4.931998 3.482963 1.080081 2.211013 2.943518 38 H 6.288632 4.840917 2.738266 2.738073 2.162428 39 H 8.220255 6.865737 5.072242 4.653622 3.404636 40 H 6.951534 6.156801 5.889982 4.632703 3.404676 41 H 4.481561 3.742410 4.034331 2.678142 2.147181 42 H 2.758272 4.153796 6.487364 6.216870 7.367782 43 H 3.078044 4.113087 6.091161 6.147138 7.433743 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918121 13.235192 13.610280 12.727638 11.354137 33 H 11.055604 12.180030 12.174868 11.039756 9.791890 34 H 6.984670 8.246272 8.652088 7.900065 6.573204 35 H 8.102921 8.923383 8.717360 7.641458 6.671361 36 H 6.251248 7.320109 7.320555 6.249417 4.962111 37 H 2.923499 4.253716 5.283556 5.303810 4.304208 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871190 3.392693 2.145007 1.083332 42 H 8.610078 9.730553 9.775257 8.706415 7.439645 43 H 8.502342 9.727575 10.008323 9.124580 7.809130 31 32 33 34 35 31 C 0.000000 32 H 15.019095 0.000000 33 H 13.463574 4.165985 0.000000 34 H 10.040073 5.510437 6.080536 0.000000 35 H 9.822251 7.950826 7.025822 4.190722 0.000000 36 H 8.638307 6.873438 4.873715 3.970082 5.143667 37 H 6.623480 9.745325 9.774925 5.015294 7.510471 38 H 4.583317 11.782593 11.261576 6.924094 8.544013 39 H 2.675138 14.051054 13.152248 9.050267 9.876274 40 H 2.676101 13.192911 11.226379 8.483430 7.734893 41 H 4.596811 10.721483 8.920108 6.136660 5.917741 42 H 11.083034 5.194895 2.573190 4.782276 6.256884 43 H 11.371381 4.811159 3.529797 4.757745 7.318235 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589665 2.280473 0.000000 39 H 8.309991 4.707680 2.454498 0.000000 40 H 6.579928 6.321479 4.956013 4.302101 0.000000 41 H 4.182899 4.775450 4.295504 4.955130 2.476303 42 H 2.492785 7.493912 8.823864 10.686074 8.984369 43 H 3.219978 6.969504 8.507366 10.579514 9.580643 41 42 43 41 H 0.000000 42 H 6.645230 0.000000 43 H 7.209408 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251290 0.0642731 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1506222301 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1164964532 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000022 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1313. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2425 2013. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3139 1148. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001803 -0.000000259 0.000000187 2 9 -0.000000047 -0.000002538 -0.000000199 3 9 -0.000001347 0.000001167 0.000000057 4 8 0.000001468 0.000000600 0.000000060 5 1 0.000001781 0.000000631 0.000000278 6 7 0.000000328 0.000001904 0.000000307 7 7 0.000001328 0.000001335 0.000000189 8 7 0.000000608 0.000001811 0.000000186 9 7 -0.000000066 0.000000111 -0.000000108 10 7 -0.000001813 -0.000001418 -0.000000337 11 6 0.000001193 0.000001383 0.000000103 12 6 0.000000085 0.000002173 0.000000082 13 6 0.000000734 0.000001906 0.000000151 14 6 0.000000557 0.000000456 0.000000305 15 6 -0.000000194 0.000000592 -0.000000014 16 6 0.000000286 -0.000001077 0.000000139 17 6 -0.000000790 -0.000001620 -0.000000213 18 6 -0.000001452 -0.000001590 -0.000000272 19 6 -0.000001400 -0.000000621 -0.000000229 20 6 -0.000001636 0.000000147 -0.000000246 21 6 0.000000148 0.000000697 -0.000000044 22 6 0.000000421 0.000000141 0.000000022 23 6 0.000001443 -0.000000775 0.000000170 24 6 0.000000441 -0.000000554 0.000000019 25 6 0.000000064 -0.000000700 -0.000000032 26 6 0.000000561 -0.000001026 0.000000010 27 6 0.000000118 -0.000001498 -0.000000130 28 6 -0.000000892 -0.000001058 -0.000000245 29 6 -0.000001387 -0.000000566 -0.000000431 30 6 -0.000000961 -0.000000421 -0.000000101 31 6 -0.000001435 -0.000001125 0.000000098 32 1 0.000001670 0.000001084 0.000000257 33 1 -0.000000657 0.000002461 0.000000125 34 1 0.000000888 -0.000001118 0.000000110 35 1 -0.000002130 -0.000002005 -0.000000485 36 1 -0.000000531 0.000001098 0.000000039 37 1 0.000002028 -0.000001032 0.000000099 38 1 0.000001386 -0.000001032 0.000000070 39 1 0.000000542 -0.000001426 -0.000000035 40 1 -0.000002289 -0.000000575 -0.000000241 41 1 -0.000001460 -0.000000268 -0.000000106 42 1 -0.000000296 0.000002170 0.000000124 43 1 0.000000905 0.000002433 0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002538 RMS 0.000001016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000644 RMS 0.000000126 Search for a local minimum. Step number 76 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 76 DE= 2.73D-12 DEPred=-2.85D-11 R=-9.56D-02 Trust test=-9.56D-02 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00162 0.00209 0.00397 0.00900 0.01107 Eigenvalues --- 0.01255 0.01533 0.01569 0.01627 0.01812 Eigenvalues --- 0.01878 0.01954 0.01981 0.02069 0.02099 Eigenvalues --- 0.02113 0.02140 0.02155 0.02163 0.02197 Eigenvalues --- 0.02213 0.02225 0.02241 0.02250 0.02396 Eigenvalues --- 0.02473 0.02533 0.02562 0.02609 0.02827 Eigenvalues --- 0.02907 0.03403 0.04938 0.05324 0.05457 Eigenvalues --- 0.05600 0.05911 0.06535 0.06834 0.07236 Eigenvalues --- 0.07612 0.08257 0.09186 0.10119 0.12244 Eigenvalues --- 0.13149 0.14970 0.15813 0.15874 0.15962 Eigenvalues --- 0.15999 0.16001 0.16009 0.16019 0.16118 Eigenvalues --- 0.16762 0.17733 0.19476 0.20657 0.20881 Eigenvalues --- 0.22024 0.22467 0.22846 0.22943 0.23833 Eigenvalues --- 0.23983 0.24418 0.24554 0.24729 0.25012 Eigenvalues --- 0.25068 0.25384 0.25776 0.26010 0.27928 Eigenvalues --- 0.29227 0.29906 0.30484 0.30866 0.32327 Eigenvalues --- 0.33225 0.33693 0.34327 0.34735 0.34961 Eigenvalues --- 0.35080 0.35171 0.35263 0.35361 0.35417 Eigenvalues --- 0.35423 0.35448 0.35635 0.35665 0.35775 Eigenvalues --- 0.35993 0.36129 0.36619 0.40506 0.41270 Eigenvalues --- 0.42236 0.42547 0.44344 0.45834 0.46627 Eigenvalues --- 0.46630 0.47915 0.48479 0.49050 0.50493 Eigenvalues --- 0.50592 0.51346 0.52099 0.52615 0.53367 Eigenvalues --- 0.55195 0.56540 0.56801 0.58345 0.60954 Eigenvalues --- 0.64512 0.68188 1.28311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.70860123D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.31811 0.68189 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60039 -0.00000 -0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 -0.00000 0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 0.00000 0.00000 -0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 -0.00000 0.00000 2.53327 R12 2.74564 0.00000 -0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 -0.00000 0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 -0.00000 0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 -0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 0.00000 0.00001 0.00000 0.00001 2.97084 R22 2.77605 0.00000 -0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 -0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 -0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 -0.00000 0.00000 -0.00000 2.99444 R26 2.54456 0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 0.00000 -0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 0.00000 0.00000 -0.00000 0.00000 2.79147 R33 2.05060 -0.00000 0.00000 -0.00000 0.00000 2.05060 R34 2.58399 -0.00000 -0.00000 0.00000 0.00000 2.58399 R35 2.04106 -0.00000 -0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 0.00000 -0.00000 0.00000 2.78907 R37 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 -0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 -0.00000 0.00000 -0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 -0.00000 0.00000 0.00000 2.71249 R45 2.61926 -0.00000 -0.00000 0.00000 -0.00000 2.61926 R46 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 -0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 0.00000 0.00000 -0.00000 0.00000 1.55395 A2 1.86583 -0.00000 -0.00000 0.00000 0.00000 1.86583 A3 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0.00088 0.00000 0.00000 -0.00000 0.00000 0.00088 D110 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D111 -3.13899 0.00000 0.00000 -0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 -0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.099222D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702863 5.253433 7.299985 2 9 0 -1.095064 8.018731 3.886589 3 9 0 3.921150 9.708287 4.018149 4 8 0 3.114600 5.637901 4.848987 5 1 0 3.291243 5.419320 3.912299 6 7 0 5.238998 7.464289 0.932082 7 7 0 4.373470 6.037486 2.444576 8 7 0 4.968083 7.082796 3.068158 9 7 0 2.058788 7.509277 8.470588 10 7 0 -0.511683 9.399494 15.388707 11 6 0 4.559872 6.315748 1.166698 12 6 0 5.473099 7.920350 2.151352 13 6 0 4.956315 7.167513 4.518567 14 6 0 3.554946 6.926150 5.049158 15 6 0 2.442630 8.032170 4.944384 16 6 0 1.083257 7.559947 4.602626 17 6 0 0.139095 8.436356 4.210709 18 6 0 0.379435 9.855961 4.369392 19 6 0 1.668193 10.259561 4.336066 20 6 0 2.682293 9.397531 4.456958 21 6 0 3.103867 7.548841 6.300882 22 6 0 2.323008 6.880689 7.361970 23 6 0 1.047564 5.474342 8.868864 24 6 0 1.335552 6.724878 9.341064 25 6 0 0.939871 7.282836 10.648899 26 6 0 0.403855 6.470882 11.656255 27 6 0 0.026660 7.010269 12.875429 28 6 0 0.187893 8.381322 13.106365 29 6 0 0.728903 9.202104 12.110886 30 6 0 1.100520 8.651700 10.894295 31 6 0 -0.198991 8.944586 14.368660 32 1 0 4.193056 5.666442 0.385220 33 1 0 5.989605 8.831734 2.412229 34 1 0 0.852070 6.506195 4.686082 35 1 0 -0.453346 10.488384 4.671738 36 1 0 3.744861 8.323859 6.708298 37 1 0 0.485849 4.683659 9.344124 38 1 0 0.287455 5.404411 11.498586 39 1 0 -0.386133 6.374517 13.650268 40 1 0 0.854376 10.263534 12.292050 41 1 0 1.519981 9.281008 10.118645 42 1 0 5.344811 8.140574 4.805522 43 1 0 5.602127 6.386932 4.928639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208315 0.000000 3 F 5.961289 5.294744 0.000000 4 O 2.854506 4.931109 4.231886 0.000000 5 H 3.745249 5.098753 4.336268 0.977940 0.000000 6 N 7.611986 7.011195 4.036838 4.815694 4.105769 7 N 5.596595 5.992462 4.019391 2.743286 1.925501 8 N 5.649477 6.189310 2.981904 2.948639 2.508290 9 N 2.566286 5.587430 5.303607 4.211030 5.163803 10 N 9.355290 11.599378 12.207987 11.763724 12.728392 11 C 6.848958 6.502020 4.477506 4.013420 3.154572 12 C 6.916325 6.794225 3.014994 4.248450 3.757204 13 C 4.688810 6.143546 2.788819 2.416776 2.489218 14 C 3.360716 4.916085 2.989544 1.376066 1.905918 15 C 3.717189 3.692478 2.419359 2.488608 2.934677 16 C 3.602730 2.338434 3.607023 2.807367 3.151831 17 C 4.703190 1.342615 3.994850 4.134293 4.373510 18 C 5.614543 2.404717 3.562152 5.050066 5.326475 19 C 5.817846 3.585936 2.341109 4.869797 5.122675 20 C 5.120121 4.061384 1.350515 3.804654 4.061235 21 C 2.868783 4.866276 3.246849 2.399960 3.205511 22 C 1.742523 5.005660 4.661599 2.913112 3.869536 23 C 1.714526 5.990646 7.050760 4.523140 5.441017 24 C 2.542846 6.110094 6.627176 4.952300 5.916138 25 C 3.989468 7.100094 7.664051 6.408917 7.374511 26 C 4.706027 8.062897 9.010706 7.374340 8.331365 27 C 6.081258 9.114522 10.044788 8.708762 9.670901 28 C 6.767043 9.315672 9.914319 9.180210 10.145693 29 C 6.299632 8.506838 8.714302 8.433876 9.385727 30 C 4.982981 7.370834 7.506911 7.048777 7.999739 31 C 8.198038 10.560965 11.166552 10.608403 11.573449 32 H 7.361088 6.764397 5.441380 4.592288 3.648921 33 H 7.420954 7.281981 2.761490 4.940042 4.601732 34 H 3.020886 2.591966 4.485396 2.428891 2.780216 35 H 6.241925 2.669728 4.491319 6.024022 6.347763 36 H 3.734617 5.610706 3.030614 3.326956 4.057059 37 H 2.446276 6.588375 8.087904 5.294068 6.157609 38 H 4.433331 8.166305 9.363975 7.229414 8.159333 39 H 6.778409 9.926503 11.065461 9.500541 10.452920 40 H 7.123325 8.915786 8.841427 9.050098 9.981230 41 H 4.919314 6.875343 6.569950 6.601843 7.521219 42 H 5.274629 6.506249 2.259312 3.352477 3.524232 43 H 4.702379 6.971443 3.832241 2.599074 2.703591 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181982 6.620932 6.150783 0.000000 10 N 15.678309 14.237919 13.681771 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811961 15.410895 12 C 1.322655 2.200078 1.340549 7.194389 14.602501 13 C 3.609829 2.432717 1.452929 4.912325 12.370961 14 C 4.480619 2.871159 2.438413 3.779511 11.382494 15 C 4.923488 3.735766 3.286251 3.585368 10.939901 16 C 5.545469 4.219072 4.204062 3.989405 11.057455 17 C 6.140303 5.177232 5.143604 4.763535 11.238274 18 C 6.414869 5.851323 5.517186 5.014674 11.064707 19 C 5.670212 5.359307 4.752757 4.981053 11.298338 20 C 4.764338 4.266106 3.537174 4.479228 11.388794 21 C 5.778404 4.332111 3.760719 2.408605 9.954179 22 C 7.084282 5.394085 5.047186 1.301525 8.877407 23 C 9.193504 7.256050 7.183716 2.306980 7.768296 24 C 9.300247 7.567232 7.257598 1.376982 6.865846 25 C 10.626944 8.980613 8.586858 2.459327 5.390087 26 C 11.805650 10.039956 9.744846 3.737050 4.831788 27 C 13.039101 11.342123 10.982053 4.876595 3.509242 28 C 13.212411 11.691295 11.193837 5.074559 2.595220 29 C 12.178942 10.804408 10.209459 4.229188 3.510289 30 C 10.852771 9.431017 8.869494 2.845658 4.833025 31 C 14.570678 13.097420 12.564484 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562962 16.160906 33 H 2.150385 3.228120 2.128975 7.341929 14.525084 34 H 5.852828 4.200511 4.460012 4.096929 11.170371 35 H 7.452044 6.933173 6.600105 5.442164 10.772303 36 H 6.027934 4.878727 4.035732 2.571391 9.727520 37 H 10.054192 8.034314 8.076758 3.349824 7.731181 38 H 11.849552 9.953462 9.787613 4.091070 5.633147 39 H 13.949264 12.179284 11.880671 5.839042 3.491192 40 H 12.494381 11.279018 10.588667 4.862110 3.493132 41 H 10.075937 8.806485 8.150516 2.478999 5.649358 42 H 3.933459 3.307650 2.068636 4.962780 12.160888 43 H 4.155121 2.793256 2.085097 5.134230 12.484680 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056595 3.614557 1.517768 0.000000 15 C 4.658296 4.122774 2.692130 1.572102 0.000000 16 C 5.043856 5.040768 3.893796 2.590432 1.479084 17 C 5.771157 5.740976 4.991026 3.827761 2.451105 18 C 6.345582 5.883171 5.310163 4.373756 2.813112 19 C 5.827552 4.972141 4.517279 3.896148 2.435379 20 C 4.883492 3.909792 3.185585 2.686996 1.469433 21 C 5.477254 4.792690 2.598773 1.469023 1.584592 22 C 6.610909 6.176933 3.886067 2.620846 2.680474 23 C 8.506917 8.407930 6.088534 4.794253 4.887764 24 C 8.796810 8.380954 6.046679 4.835977 4.718626 25 C 10.195675 9.652195 7.329808 6.190552 5.946535 26 C 11.283942 10.869286 8.494515 7.334192 7.186337 27 C 12.574846 12.062245 9.703781 8.585243 8.353603 28 C 12.881632 12.172026 9.897548 8.852862 8.474886 29 C 11.949168 11.105971 8.924902 7.939426 7.460855 30 C 10.585364 9.802722 7.597360 6.570187 6.130785 31 C 14.277583 13.508674 11.258752 10.247890 9.829937 32 H 1.080213 3.136533 4.463221 4.873025 5.426475 33 H 3.150503 1.079563 2.876452 4.063522 4.430817 34 H 5.115675 5.456977 4.160556 2.759297 2.219279 35 H 7.404630 6.933245 6.349494 5.375719 3.807098 36 H 5.950301 4.890335 2.756751 2.177706 2.211851 37 H 9.280715 9.331923 7.031401 5.735403 5.865086 38 H 11.217486 10.981422 8.580644 7.388322 7.382917 39 H 13.427805 12.997894 10.609362 9.477103 9.302803 40 H 12.372921 11.386696 9.318706 8.419661 7.841539 41 H 9.908131 8.997571 6.901893 5.948625 5.402209 42 H 4.145740 2.666379 1.086333 2.176649 2.907523 43 H 3.904300 3.175113 1.092950 2.120432 3.562230 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448524 0.000000 19 C 2.775089 2.382841 1.350889 0.000000 20 C 2.440256 2.729899 2.349676 1.336454 0.000000 21 C 2.639520 3.734486 4.059062 3.642755 2.644889 22 C 3.100380 4.137635 4.645992 4.582756 3.860398 23 C 4.748875 5.594395 6.315871 6.620404 6.126064 24 C 4.818069 5.539062 5.952760 6.136337 5.728113 25 C 6.054318 6.589548 6.809351 7.017350 6.771122 26 C 7.169472 7.705150 8.034782 8.338933 8.098545 27 C 8.358099 8.782013 8.976362 9.282955 9.144510 28 C 8.590106 8.895961 8.862615 9.090501 9.059082 29 C 7.693908 7.959085 7.776913 7.902424 7.901680 30 C 6.385713 6.755815 6.674172 6.776270 6.670651 31 C 9.946698 10.176275 10.057362 10.289241 10.331931 32 H 5.571600 6.224258 6.925995 6.563601 5.725599 33 H 5.521552 6.133459 6.029389 4.941097 3.929295 34 H 1.082038 2.111832 3.397736 3.856984 3.429583 35 H 3.307819 2.185029 1.088529 2.160084 3.326909 36 H 3.478729 4.387728 4.375375 3.699592 2.711154 37 H 5.577789 6.368275 7.177185 7.587441 7.136480 38 H 7.268693 7.894799 8.405365 8.762454 8.441847 39 H 9.242520 9.676379 9.941891 10.298940 10.152379 40 H 8.154079 8.316146 7.947338 7.997499 8.091966 41 H 5.794760 6.125683 5.889425 5.866665 5.780939 42 H 4.305710 5.247930 5.271406 4.269428 2.964868 43 H 4.680004 5.878799 6.294715 5.551958 4.220382 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093610 4.721438 3.029356 2.508523 1.400482 27 C 7.279006 5.973963 4.410655 3.779734 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490753 5.521081 4.950602 3.765181 2.421881 30 C 5.131193 4.136215 3.768392 2.486044 1.399935 31 C 8.828704 7.727474 6.621499 5.706019 4.230254 32 H 6.302763 7.324379 9.050041 9.460061 10.887564 33 H 5.009483 6.461459 8.796817 8.608589 9.784765 34 H 2.960622 3.076407 4.312610 4.685129 6.013822 35 H 4.893750 5.287811 6.708890 6.258333 6.924091 36 H 1.085133 2.128777 4.479196 3.910622 4.947729 37 H 4.931998 3.482963 1.080081 2.211013 2.943517 38 H 6.288631 4.840916 2.738265 2.738073 2.162428 39 H 8.220256 6.865737 5.072241 4.653622 3.404636 40 H 6.951536 6.156802 5.889982 4.632703 3.404676 41 H 4.481564 3.742411 4.034332 2.678142 2.147181 42 H 2.758274 4.153797 6.487362 6.216871 7.367785 43 H 3.078050 4.113092 6.091161 6.147143 7.433751 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918113 13.235183 13.610270 12.727628 11.354128 33 H 11.055598 12.180025 12.174863 11.039751 9.791885 34 H 6.984658 8.246260 8.652075 7.900051 6.573191 35 H 8.102999 8.923466 8.717444 7.641541 6.671441 36 H 6.251250 7.320112 7.320559 6.249422 4.962116 37 H 2.923498 4.253714 5.283555 5.303810 4.304208 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610079 9.730555 9.775262 8.706423 7.439651 43 H 8.502347 9.727583 10.008334 9.124593 7.809142 31 32 33 34 35 31 C 0.000000 32 H 15.019085 0.000000 33 H 13.463569 4.165985 0.000000 34 H 10.040060 5.510425 6.080527 0.000000 35 H 9.822337 7.950749 7.025773 4.190722 0.000000 36 H 8.638311 6.873432 4.873707 3.970076 5.143704 37 H 6.623479 9.745317 9.774918 5.015287 7.510533 38 H 4.583317 11.782584 11.261569 6.924083 8.544087 39 H 2.675138 14.051044 13.152242 9.050255 9.876356 40 H 2.676101 13.192901 11.226375 8.483416 7.734975 41 H 4.596811 10.721473 8.920103 6.136647 5.917818 42 H 11.083040 5.194896 2.573192 4.782278 6.256895 43 H 11.371393 4.811158 3.529804 4.757741 7.318242 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589665 2.280472 0.000000 39 H 8.309993 4.707678 2.454498 0.000000 40 H 6.579934 6.321478 4.956013 4.302101 0.000000 41 H 4.182905 4.775450 4.295504 4.955130 2.476303 42 H 2.492787 7.493909 8.823862 10.686075 8.984379 43 H 3.219986 6.969501 8.507368 10.579520 9.580659 41 42 43 41 H 0.000000 42 H 6.645238 0.000000 43 H 7.209422 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251293 0.0642731 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1508392900 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1167135063 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2247 2164. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2357 1519. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001664 -0.000000317 0.000000138 2 9 -0.000000172 -0.000002591 -0.000000177 3 9 -0.000001346 0.000001175 -0.000000087 4 8 0.000001574 0.000000608 0.000000190 5 1 0.000001742 0.000000603 0.000000145 6 7 0.000000470 0.000001869 0.000000176 7 7 0.000001323 0.000001318 0.000000173 8 7 0.000000538 0.000001799 0.000000115 9 7 -0.000000018 -0.000000017 -0.000000011 10 7 -0.000001755 -0.000001422 -0.000000282 11 6 0.000001270 0.000001333 0.000000269 12 6 0.000000001 0.000002160 0.000000157 13 6 0.000000408 0.000001848 0.000000274 14 6 0.000000431 0.000000940 0.000000140 15 6 -0.000000138 -0.000000059 0.000000109 16 6 0.000000085 -0.000000872 -0.000000139 17 6 -0.000000339 -0.000001691 -0.000000227 18 6 -0.000001508 -0.000001328 -0.000000130 19 6 -0.000001983 -0.000000680 -0.000000110 20 6 -0.000001244 0.000000232 -0.000000255 21 6 0.000000150 0.000000687 0.000000021 22 6 0.000000510 0.000000196 0.000000039 23 6 0.000001480 -0.000000708 0.000000102 24 6 0.000000458 -0.000000430 0.000000022 25 6 0.000000038 -0.000000650 -0.000000045 26 6 0.000000549 -0.000000959 -0.000000043 27 6 0.000000118 -0.000001200 -0.000000077 28 6 -0.000000893 -0.000001065 -0.000000200 29 6 -0.000001439 -0.000000702 -0.000000203 30 6 -0.000000978 -0.000000544 -0.000000113 31 6 -0.000001414 -0.000001203 -0.000000133 32 1 0.000001775 0.000001054 0.000000238 33 1 -0.000000677 0.000002511 0.000000112 34 1 0.000000920 -0.000001124 -0.000000020 35 1 -0.000001959 -0.000002097 -0.000000291 36 1 -0.000000535 0.000001143 0.000000056 37 1 0.000001979 -0.000001071 0.000000103 38 1 0.000001344 -0.000001076 0.000000044 39 1 0.000000523 -0.000001426 -0.000000051 40 1 -0.000002238 -0.000000602 -0.000000233 41 1 -0.000001416 -0.000000258 -0.000000144 42 1 -0.000000301 0.000002194 0.000000121 43 1 0.000001001 0.000002421 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002591 RMS 0.000001008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000052 Search for a local minimum. Step number 77 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 77 DE= 3.05D-11 DEPred=-5.10D-11 R=-5.98D-01 Trust test=-5.98D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00185 0.00206 0.00309 0.00926 0.01104 Eigenvalues --- 0.01222 0.01492 0.01544 0.01589 0.01811 Eigenvalues --- 0.01878 0.01944 0.01975 0.02073 0.02100 Eigenvalues --- 0.02109 0.02148 0.02156 0.02163 0.02197 Eigenvalues --- 0.02213 0.02224 0.02233 0.02252 0.02370 Eigenvalues --- 0.02459 0.02542 0.02553 0.02597 0.02733 Eigenvalues --- 0.02866 0.03390 0.04975 0.05333 0.05483 Eigenvalues --- 0.05680 0.05996 0.06545 0.06883 0.07257 Eigenvalues --- 0.07644 0.08271 0.09160 0.10089 0.12110 Eigenvalues --- 0.12965 0.14937 0.15815 0.15877 0.15963 Eigenvalues --- 0.15998 0.16001 0.16009 0.16021 0.16118 Eigenvalues --- 0.16788 0.17735 0.19498 0.20453 0.20814 Eigenvalues --- 0.22018 0.22575 0.22823 0.22945 0.23806 Eigenvalues --- 0.23993 0.24427 0.24637 0.24672 0.24969 Eigenvalues --- 0.25031 0.25401 0.25512 0.26010 0.28004 Eigenvalues --- 0.29009 0.30024 0.30456 0.30842 0.32240 Eigenvalues --- 0.33224 0.33527 0.34374 0.34761 0.34981 Eigenvalues --- 0.35083 0.35166 0.35264 0.35353 0.35415 Eigenvalues --- 0.35430 0.35443 0.35639 0.35664 0.35774 Eigenvalues --- 0.35993 0.36123 0.36602 0.40575 0.41383 Eigenvalues --- 0.42249 0.42542 0.43951 0.45829 0.46606 Eigenvalues --- 0.46674 0.47857 0.48250 0.49058 0.50452 Eigenvalues --- 0.50635 0.51322 0.52137 0.52591 0.53330 Eigenvalues --- 0.55053 0.56520 0.56814 0.58397 0.60964 Eigenvalues --- 0.64559 0.68074 1.28378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-4.89642556D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.73506 0.26494 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001698 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 -0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 -0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 -0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 -0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 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-0.00183 D109 0.00088 -0.00000 -0.00000 0.00000 0.00000 0.00088 D110 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 -0.00000 -0.00000 -0.00000 0.00155 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 0.000017 0.000004 NO Predicted change in Energy=-8.209394D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702879 5.253425 7.299988 2 9 0 -1.095073 8.018748 3.886632 3 9 0 3.921146 9.708283 4.018129 4 8 0 3.114598 5.637899 4.848981 5 1 0 3.291237 5.419321 3.912290 6 7 0 5.239006 7.464282 0.932074 7 7 0 4.373463 6.037487 2.444567 8 7 0 4.968082 7.082793 3.068150 9 7 0 2.058792 7.509275 8.470584 10 7 0 -0.511706 9.399503 15.388691 11 6 0 4.559871 6.315747 1.166690 12 6 0 5.473107 7.920343 2.151346 13 6 0 4.956315 7.167510 4.518559 14 6 0 3.554947 6.926147 5.049153 15 6 0 2.442635 8.032169 4.944385 16 6 0 1.083256 7.559951 4.602637 17 6 0 0.139092 8.436366 4.210740 18 6 0 0.379438 9.855969 4.369435 19 6 0 1.668196 10.259563 4.336093 20 6 0 2.682296 9.397531 4.456961 21 6 0 3.103875 7.548836 6.300881 22 6 0 2.323017 6.880685 7.361969 23 6 0 1.047577 5.474336 8.868866 24 6 0 1.335558 6.724875 9.341061 25 6 0 0.939871 7.282835 10.648894 26 6 0 0.403863 6.470881 11.656254 27 6 0 0.026663 7.010270 12.875426 28 6 0 0.187881 8.381326 13.106355 29 6 0 0.728882 9.202109 12.110871 30 6 0 1.100506 8.651703 10.894283 31 6 0 -0.199009 8.944593 14.368646 32 1 0 4.193052 5.666444 0.385210 33 1 0 5.989621 8.831722 2.412224 34 1 0 0.852069 6.506198 4.686087 35 1 0 -0.453336 10.488392 4.671801 36 1 0 3.744873 8.323851 6.708297 37 1 0 0.485864 4.683652 9.344127 38 1 0 0.287474 5.404408 11.498591 39 1 0 -0.386124 6.374519 13.650268 40 1 0 0.854344 10.263542 12.292029 41 1 0 1.519960 9.281010 10.118630 42 1 0 5.344811 8.140570 4.805514 43 1 0 5.602128 6.386928 4.928630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208315 0.000000 3 F 5.961297 5.294740 0.000000 4 O 2.854507 4.931114 4.231887 0.000000 5 H 3.745250 5.098764 4.336264 0.977940 0.000000 6 N 7.611992 7.011234 4.036834 4.815697 4.105772 7 N 5.596596 5.992481 4.019382 2.743286 1.925501 8 N 5.649477 6.189327 2.981901 2.948640 2.508290 9 N 2.566286 5.587401 5.303618 4.211032 5.163804 10 N 9.355290 11.599318 12.207997 11.763726 12.728393 11 C 6.848962 6.502053 4.477497 4.013422 3.154574 12 C 6.916328 6.794254 3.014995 4.248453 3.757206 13 C 4.688807 6.143553 2.788823 2.416777 2.489220 14 C 3.360716 4.916087 2.989548 1.376066 1.905918 15 C 3.717192 3.692479 2.419361 2.488607 2.934675 16 C 3.602735 2.338434 3.607021 2.807369 3.151834 17 C 4.703190 1.342615 3.994848 4.134297 4.373517 18 C 5.614539 2.404717 3.562152 5.050068 5.326481 19 C 5.817843 3.585935 2.341109 4.869796 5.122676 20 C 5.120124 4.061383 1.350515 3.804655 4.061235 21 C 2.868783 4.866270 3.246860 2.399961 3.205512 22 C 1.742523 5.005646 4.661609 2.913114 3.869537 23 C 1.714526 5.990629 7.050770 4.523141 5.441018 24 C 2.542846 6.110064 6.627186 4.952302 5.916140 25 C 3.989467 7.100053 7.664061 6.408919 7.374512 26 C 4.706027 8.062861 9.010716 7.374342 8.331367 27 C 6.081258 9.114479 10.044798 8.708764 9.670903 28 C 6.767043 9.315617 9.914329 9.180212 10.145694 29 C 6.299632 8.506778 8.714312 8.433877 9.385727 30 C 4.982981 7.370779 7.506921 7.048778 7.999739 31 C 8.198038 10.560907 11.166562 10.608405 11.573450 32 H 7.361094 6.764433 5.441369 4.592289 3.648922 33 H 7.420957 7.282011 2.761499 4.940045 4.601734 34 H 3.020894 2.591967 4.485393 2.428893 2.780217 35 H 6.241915 2.669730 4.491319 6.024021 6.347768 36 H 3.734615 5.610700 3.030632 3.326957 4.057060 37 H 2.446277 6.588359 8.087913 5.294069 6.157611 38 H 4.433332 8.166280 9.363985 7.229417 8.159336 39 H 6.778409 9.926464 11.065471 9.500543 10.452922 40 H 7.123324 8.915718 8.841437 9.050099 9.981230 41 H 4.919313 6.875282 6.569959 6.601844 7.521218 42 H 5.274626 6.506251 2.259319 3.352478 3.524233 43 H 4.702373 6.971449 3.832246 2.599076 2.703596 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181988 6.620933 6.150785 0.000000 10 N 15.678314 14.237920 13.681774 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811964 15.410897 12 C 1.322655 2.200078 1.340549 7.194394 14.602507 13 C 3.609829 2.432717 1.452929 4.912326 12.370966 14 C 4.480623 2.871159 2.438414 3.779512 11.382495 15 C 4.923498 3.735766 3.286253 3.585364 10.939892 16 C 5.545489 4.219079 4.204070 3.989392 11.057432 17 C 6.140336 5.177247 5.143619 4.763509 11.238227 18 C 6.414906 5.851338 5.517201 5.014642 11.064651 19 C 5.670240 5.359315 4.752767 4.981032 11.298301 20 C 4.764351 4.266106 3.537177 4.479224 11.388783 21 C 5.778410 4.332111 3.760720 2.408605 9.954179 22 C 7.084288 5.394086 5.047187 1.301525 8.877407 23 C 9.193510 7.256051 7.183717 2.306980 7.768296 24 C 9.300253 7.567232 7.257600 1.376982 6.865846 25 C 10.626950 8.980614 8.586860 2.459327 5.390087 26 C 11.805655 10.039957 9.744848 3.737050 4.831788 27 C 13.039106 11.342125 10.982055 4.876595 3.509242 28 C 13.212416 11.691296 11.193840 5.074559 2.595220 29 C 12.178947 10.804408 10.209462 4.229188 3.510289 30 C 10.852777 9.431017 8.869497 2.845658 4.833025 31 C 14.570683 13.097421 12.564487 6.476491 1.159833 32 H 2.150652 2.100278 3.131275 8.562965 16.160907 33 H 2.150385 3.228120 2.128975 7.341936 14.525093 34 H 5.852842 4.200514 4.460016 4.096921 11.170355 35 H 7.452084 6.933189 6.600119 5.442121 10.772224 36 H 6.027938 4.878727 4.035732 2.571393 9.727524 37 H 10.054198 8.034315 8.076759 3.349824 7.731181 38 H 11.849558 9.953464 9.787614 4.091070 5.633148 39 H 13.949269 12.179285 11.880673 5.839041 3.491192 40 H 12.494386 11.279018 10.588671 4.862111 3.493132 41 H 10.075942 8.806484 8.150520 2.479000 5.649358 42 H 3.933458 3.307650 2.068635 4.962782 12.160894 43 H 4.155118 2.793260 2.085097 5.134232 12.484688 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056597 3.614561 1.517768 0.000000 15 C 4.658302 4.122783 2.692128 1.572100 0.000000 16 C 5.043871 5.040784 3.893799 2.590432 1.479085 17 C 5.771183 5.741002 4.991031 3.827762 2.451106 18 C 6.345611 5.883200 5.310166 4.373755 2.813112 19 C 5.827571 4.972164 4.517280 3.896145 2.435377 20 C 4.883499 3.909805 3.185585 2.686996 1.469433 21 C 5.477258 4.792695 2.598772 1.469024 1.584592 22 C 6.610912 6.176938 3.886066 2.620847 2.680473 23 C 8.506921 8.407934 6.088534 4.794253 4.887764 24 C 8.796814 8.380959 6.046680 4.835977 4.718622 25 C 10.195678 9.652200 7.329810 6.190553 5.946529 26 C 11.283946 10.869290 8.494516 7.334193 7.186333 27 C 12.574849 12.062250 9.703783 8.585244 8.353598 28 C 12.881635 12.172031 9.897552 8.852863 8.474878 29 C 11.949170 11.105978 8.924908 7.939427 7.460846 30 C 10.585366 9.802729 7.597365 6.570188 6.130776 31 C 14.277585 13.508680 11.258757 10.247891 9.829928 32 H 1.080213 3.136532 4.463221 4.873027 5.426481 33 H 3.150503 1.079563 2.876451 4.063527 4.430828 34 H 5.115684 5.456988 4.160558 2.759298 2.219280 35 H 7.404662 6.933275 6.349494 5.375715 3.807096 36 H 5.950304 4.890339 2.756750 2.177707 2.211851 37 H 9.280719 9.331927 7.031400 5.735403 5.865086 38 H 11.217490 10.981426 8.580643 7.388323 7.382916 39 H 13.427808 12.997899 10.609363 9.477104 9.302799 40 H 12.372921 11.386703 9.318713 8.419662 7.841528 41 H 9.908132 8.997578 6.901899 5.948626 5.402198 42 H 4.145739 2.666378 1.086333 2.176649 2.907519 43 H 3.904300 3.175109 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448525 0.000000 19 C 2.775087 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336453 0.000000 21 C 2.639519 3.734480 4.059053 3.642748 2.644890 22 C 3.100375 4.137622 4.645975 4.582744 3.860398 23 C 4.748870 5.594381 6.315853 6.620393 6.126065 24 C 4.818057 5.539037 5.952730 6.136317 5.728109 25 C 6.054301 6.589514 6.809310 7.017323 6.771116 26 C 7.169460 7.705122 8.034747 8.338910 8.098541 27 C 8.358084 8.781979 8.976320 9.282928 9.144504 28 C 8.590085 8.895918 8.862563 9.090468 9.059072 29 C 7.693883 7.959037 7.776855 7.902386 7.901668 30 C 6.385689 6.755770 6.674117 6.776234 6.670640 31 C 9.946676 10.176230 10.057308 10.289205 10.331921 32 H 5.571615 6.224286 6.926025 6.563620 5.725604 33 H 5.521569 6.133486 6.029420 4.941124 3.929311 34 H 1.082038 2.111832 3.397736 3.856982 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478728 4.387722 4.375364 3.699584 2.711157 37 H 5.577786 6.368263 7.177169 7.587431 7.136481 38 H 7.268687 7.894780 8.405339 8.762437 8.441845 39 H 9.242507 9.676350 9.941853 10.298916 10.152374 40 H 8.154051 8.316092 7.947273 7.997456 8.091951 41 H 5.794733 6.125633 5.889364 5.866624 5.780926 42 H 4.305709 5.247930 5.271403 4.269425 2.964865 43 H 4.680007 5.878803 6.294715 5.551957 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093609 4.721437 3.029357 2.508523 1.400482 27 C 7.279006 5.973963 4.410655 3.779734 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490754 5.521082 4.950602 3.765181 2.421881 30 C 5.131194 4.136216 3.768392 2.486044 1.399935 31 C 8.828704 7.727474 6.621499 5.706019 4.230254 32 H 6.302767 7.324382 9.050046 9.460064 10.887566 33 H 5.009489 6.461464 8.796821 8.608595 9.784771 34 H 2.960623 3.076406 4.312610 4.685122 6.013812 35 H 4.893735 5.287787 6.708863 6.258290 6.924034 36 H 1.085133 2.128777 4.479196 3.910623 4.947732 37 H 4.931998 3.482963 1.080081 2.211013 2.943517 38 H 6.288630 4.840915 2.738266 2.738073 2.162428 39 H 8.220255 6.865737 5.072241 4.653622 3.404636 40 H 6.951537 6.156802 5.889981 4.632703 3.404676 41 H 4.481565 3.742411 4.034331 2.678142 2.147181 42 H 2.758272 4.153796 6.487361 6.216872 7.367787 43 H 3.078046 4.113090 6.091159 6.147144 7.433754 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918116 13.235186 13.610271 12.727628 11.354128 33 H 11.055603 12.180031 12.174871 11.039761 9.791894 34 H 6.984652 8.246251 8.652061 7.900034 6.573174 35 H 8.102948 8.923406 8.717372 7.641460 6.671367 36 H 6.251250 7.320113 7.320562 6.249427 4.962121 37 H 2.923499 4.253715 5.283554 5.303809 4.304207 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610080 9.730558 9.775267 8.706429 7.439657 43 H 8.502349 9.727586 10.008340 9.124601 7.809150 31 32 33 34 35 31 C 0.000000 32 H 15.019086 0.000000 33 H 13.463578 4.165985 0.000000 34 H 10.040044 5.510435 6.080539 0.000000 35 H 9.822260 7.950784 7.025805 4.190722 0.000000 36 H 8.638314 6.873434 4.873712 3.970077 5.143686 37 H 6.623478 9.745322 9.774922 5.015289 7.510508 38 H 4.583317 11.782590 11.261573 6.924083 8.544047 39 H 2.675138 14.051049 13.152247 9.050249 9.876301 40 H 2.676101 13.192900 11.226385 8.483395 7.734886 41 H 4.596811 10.721472 8.920114 6.136627 5.917737 42 H 11.083045 5.194895 2.573191 4.782277 6.256889 43 H 11.371401 4.811160 3.529797 4.757743 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589663 2.280474 0.000000 39 H 8.309993 4.707679 2.454498 0.000000 40 H 6.579941 6.321477 4.956013 4.302101 0.000000 41 H 4.182913 4.775449 4.295504 4.955130 2.476303 42 H 2.492785 7.493908 8.823861 10.686076 8.984387 43 H 3.219982 6.969499 8.507366 10.579522 9.580670 41 42 43 41 H 0.000000 42 H 6.645246 0.000000 43 H 7.209432 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251297 0.0642732 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1510427310 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1169169417 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000003 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1806 1313. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3238 3128. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001677 -0.000000236 0.000000122 2 9 -0.000000190 -0.000002606 -0.000000259 3 9 -0.000001470 0.000001071 0.000000008 4 8 0.000001538 0.000000536 0.000000179 5 1 0.000001753 0.000000630 0.000000234 6 7 0.000000345 0.000001871 0.000000187 7 7 0.000001505 0.000001315 0.000000207 8 7 0.000000549 0.000001811 0.000000199 9 7 0.000000051 0.000000028 -0.000000051 10 7 -0.000001766 -0.000001381 -0.000000142 11 6 0.000001224 0.000001309 0.000000157 12 6 -0.000000037 0.000002181 0.000000212 13 6 0.000000516 0.000001919 0.000000126 14 6 0.000000618 0.000000827 0.000000144 15 6 -0.000000364 0.000000248 -0.000000093 16 6 0.000000240 -0.000000989 0.000000026 17 6 -0.000000506 -0.000001663 -0.000000090 18 6 -0.000001651 -0.000001606 -0.000000337 19 6 -0.000001648 -0.000000359 -0.000000273 20 6 -0.000001098 0.000000088 0.000000053 21 6 0.000000048 0.000000627 0.000000074 22 6 0.000000485 0.000000155 0.000000027 23 6 0.000001381 -0.000000722 0.000000063 24 6 0.000000530 -0.000000490 0.000000019 25 6 0.000000018 -0.000000666 -0.000000048 26 6 0.000000495 -0.000001001 0.000000044 27 6 0.000000093 -0.000001028 -0.000000053 28 6 -0.000000928 -0.000000973 -0.000000027 29 6 -0.000001471 -0.000000806 -0.000000031 30 6 -0.000000970 -0.000000430 -0.000000077 31 6 -0.000001290 -0.000001402 -0.000000619 32 1 0.000001769 0.000001047 0.000000231 33 1 -0.000000700 0.000002528 0.000000119 34 1 0.000000914 -0.000001066 0.000000011 35 1 -0.000002053 -0.000002026 -0.000000378 36 1 -0.000000528 0.000001134 0.000000008 37 1 0.000001991 -0.000001069 0.000000100 38 1 0.000001317 -0.000001074 0.000000021 39 1 0.000000525 -0.000001425 -0.000000102 40 1 -0.000002193 -0.000000645 -0.000000254 41 1 -0.000001380 -0.000000264 -0.000000143 42 1 -0.000000297 0.000002200 0.000000139 43 1 0.000000960 0.000002404 0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002606 RMS 0.000001009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000085 Search for a local minimum. Step number 78 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 78 DE= -2.05D-11 DEPred=-8.21D-12 R= 2.49D+00 Trust test= 2.49D+00 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00117 0.00190 0.00346 0.00920 0.01105 Eigenvalues --- 0.01258 0.01536 0.01585 0.01586 0.01811 Eigenvalues --- 0.01878 0.01960 0.02004 0.02069 0.02099 Eigenvalues --- 0.02107 0.02147 0.02156 0.02163 0.02198 Eigenvalues --- 0.02213 0.02224 0.02231 0.02253 0.02399 Eigenvalues --- 0.02463 0.02532 0.02540 0.02616 0.02760 Eigenvalues --- 0.02922 0.03394 0.05027 0.05299 0.05495 Eigenvalues --- 0.05711 0.05986 0.06579 0.06948 0.07272 Eigenvalues --- 0.07661 0.08269 0.09197 0.10201 0.12254 Eigenvalues --- 0.13028 0.15096 0.15813 0.15891 0.15969 Eigenvalues --- 0.16000 0.16002 0.16009 0.16025 0.16120 Eigenvalues --- 0.16806 0.17805 0.19510 0.20555 0.20846 Eigenvalues --- 0.22022 0.22753 0.22855 0.22988 0.23840 Eigenvalues --- 0.24005 0.24420 0.24608 0.24712 0.24988 Eigenvalues --- 0.25054 0.25373 0.25545 0.26007 0.27959 Eigenvalues --- 0.29235 0.30103 0.30570 0.30897 0.32373 Eigenvalues --- 0.33208 0.33738 0.34388 0.34764 0.34972 Eigenvalues --- 0.35094 0.35183 0.35267 0.35360 0.35417 Eigenvalues --- 0.35429 0.35455 0.35634 0.35660 0.35775 Eigenvalues --- 0.35994 0.36139 0.36707 0.40710 0.41377 Eigenvalues --- 0.42280 0.42549 0.44269 0.45826 0.46616 Eigenvalues --- 0.46682 0.47930 0.48501 0.49122 0.50525 Eigenvalues --- 0.50761 0.51415 0.52135 0.52611 0.53385 Eigenvalues --- 0.55195 0.56506 0.56813 0.58398 0.60969 Eigenvalues --- 0.64551 0.68226 1.28442 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.94477219D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.11422 0.88578 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003924 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 0.00000 -0.00000 3.29289 R2 3.23998 0.00000 -0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 -0.00000 0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60039 0.00000 -0.00000 0.00000 0.00000 2.60039 R7 2.56014 0.00000 -0.00000 0.00000 -0.00000 2.56014 R8 2.49946 0.00000 0.00000 -0.00000 0.00000 2.49946 R9 2.55993 0.00000 0.00000 -0.00000 0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 0.00000 0.00000 2.74564 R13 2.45953 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2.11860 A59 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 -0.00000 -0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A62 2.10217 0.00000 0.00000 0.00000 0.00000 2.10217 A63 2.07330 0.00000 -0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 -0.00000 -0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A67 2.09649 0.00000 0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 -0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.09410 -0.00000 -0.00000 -0.00000 -0.00000 2.09410 A70 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A71 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A72 2.09956 -0.00000 -0.00000 -0.00000 -0.00000 2.09956 A73 2.10759 -0.00000 -0.00000 0.00000 0.00000 2.10759 A74 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A75 2.09622 0.00000 -0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 -0.00000 0.00000 0.00000 0.00000 3.14138 A77 3.14159 0.00000 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-0.00000 -0.00000 -0.00000 0.02164 D91 0.00882 -0.00000 0.00000 -0.00000 -0.00000 0.00882 D92 -3.12035 -0.00000 -0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 -0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 0.00000 0.00000 3.12459 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 0.00000 -0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.656501D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702827 5.253448 7.299968 2 9 0 -1.095082 8.018712 3.886586 3 9 0 3.921116 9.708292 4.018110 4 8 0 3.114606 5.637903 4.848987 5 1 0 3.291256 5.419321 3.912300 6 7 0 5.239042 7.464275 0.932090 7 7 0 4.373500 6.037482 2.444585 8 7 0 4.968096 7.082801 3.068166 9 7 0 2.058779 7.509281 8.470583 10 7 0 -0.511633 9.399486 15.388726 11 6 0 4.559920 6.315732 1.166708 12 6 0 5.473121 7.920350 2.151360 13 6 0 4.956311 7.167531 4.518575 14 6 0 3.554939 6.926158 5.049154 15 6 0 2.442618 8.032165 4.944367 16 6 0 1.083246 7.559935 4.602605 17 6 0 0.139076 8.436341 4.210706 18 6 0 0.379406 9.855947 4.369409 19 6 0 1.668161 10.259551 4.336073 20 6 0 2.682269 9.397530 4.456942 21 6 0 3.103848 7.548850 6.300874 22 6 0 2.322989 6.880697 7.361961 23 6 0 1.047533 5.474355 8.868850 24 6 0 1.335537 6.724885 9.341056 25 6 0 0.939868 7.282839 10.648896 26 6 0 0.403829 6.470889 11.656244 27 6 0 0.026648 7.010273 12.875423 28 6 0 0.187916 8.381319 13.106374 29 6 0 0.728947 9.202098 12.110903 30 6 0 1.100551 8.651697 10.894307 31 6 0 -0.198954 8.944581 14.368675 32 1 0 4.193121 5.666416 0.385230 33 1 0 5.989619 8.831739 2.412236 34 1 0 0.852070 6.506179 4.686045 35 1 0 -0.453374 10.488360 4.671778 36 1 0 3.744832 8.323875 6.708291 37 1 0 0.485812 4.683674 9.344107 38 1 0 0.287400 5.404423 11.498564 39 1 0 -0.386163 6.374524 13.650255 40 1 0 0.854448 10.263523 12.292078 41 1 0 1.520028 9.281002 10.118664 42 1 0 5.344793 8.140599 4.805525 43 1 0 5.602129 6.386961 4.928660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208278 0.000000 3 F 5.961295 5.294736 0.000000 4 O 2.854511 4.931119 4.231889 0.000000 5 H 3.745252 5.098770 4.336266 0.977940 0.000000 6 N 7.611993 7.011246 4.036838 4.815697 4.105771 7 N 5.596601 5.992498 4.019388 2.743287 1.925503 8 N 5.649484 6.189336 2.981906 2.948640 2.508291 9 N 2.566286 5.587432 5.303628 4.211031 5.163805 10 N 9.355291 11.599405 12.208012 11.763725 12.728395 11 C 6.848964 6.502071 4.477502 4.013423 3.154574 12 C 6.916332 6.794261 3.014998 4.248452 3.757206 13 C 4.688819 6.143556 2.788828 2.416777 2.489221 14 C 3.360721 4.916090 2.989550 1.376067 1.905918 15 C 3.717179 3.692479 2.419362 2.488605 2.934673 16 C 3.602711 2.338434 3.607018 2.807371 3.151833 17 C 4.703155 1.342615 3.994845 4.134300 4.373522 18 C 5.614500 2.404718 3.562152 5.050070 5.326488 19 C 5.817812 3.585933 2.341110 4.869796 5.122680 20 C 5.120109 4.061383 1.350514 3.804655 4.061237 21 C 2.868784 4.866269 3.246865 2.399960 3.205511 22 C 1.742523 5.005649 4.661614 2.913114 3.869538 23 C 1.714526 5.990619 7.050772 4.523145 5.441021 24 C 2.542846 6.110086 6.627194 4.952303 5.916141 25 C 3.989468 7.100097 7.664072 6.408919 7.374514 26 C 4.706028 8.062883 9.010726 7.374342 8.331368 27 C 6.081259 9.114517 10.044810 8.708764 9.670904 28 C 6.767044 9.315689 9.914343 9.180212 10.145696 29 C 6.299633 8.506873 8.714326 8.433877 9.385730 30 C 4.982982 7.370864 7.506935 7.048778 7.999742 31 C 8.198039 10.560988 11.166576 10.608404 11.573452 32 H 7.361094 6.764457 5.441375 4.592291 3.648923 33 H 7.420962 7.282013 2.761500 4.940044 4.601734 34 H 3.020880 2.591968 4.485389 2.428892 2.780210 35 H 6.241866 2.669733 4.491320 6.024019 6.347772 36 H 3.734620 5.610697 3.030638 3.326957 4.057060 37 H 2.446276 6.588341 8.087913 5.294073 6.157614 38 H 4.433332 8.166271 9.363994 7.229418 8.159336 39 H 6.778409 9.926488 11.065482 9.500543 10.452923 40 H 7.123325 8.915837 8.841453 9.050098 9.981233 41 H 4.919314 6.875389 6.569975 6.601844 7.521222 42 H 5.274638 6.506251 2.259323 3.352478 3.524234 43 H 4.702394 6.971453 3.832251 2.599078 2.703600 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181991 6.620935 6.150782 0.000000 10 N 15.678317 14.237921 13.681764 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811969 15.410905 12 C 1.322655 2.200078 1.340549 7.194393 14.602499 13 C 3.609829 2.432717 1.452929 4.912317 12.370943 14 C 4.480623 2.871161 2.438414 3.779511 11.382492 15 C 4.923500 3.735770 3.286254 3.585379 10.939918 16 C 5.545491 4.219085 4.204072 3.989422 11.057486 17 C 6.140349 5.177263 5.143628 4.763534 11.238292 18 C 6.414929 5.851360 5.517214 5.014654 11.064703 19 C 5.670261 5.359334 4.752779 4.981038 11.298334 20 C 4.764361 4.266118 3.537184 4.479234 11.388807 21 C 5.778412 4.332114 3.760721 2.408604 9.954176 22 C 7.084290 5.394088 5.047188 1.301525 8.877406 23 C 9.193513 7.256056 7.183721 2.306980 7.768297 24 C 9.300256 7.567236 7.257599 1.376982 6.865846 25 C 10.626953 8.980616 8.586857 2.459326 5.390087 26 C 11.805658 10.039959 9.744847 3.737051 4.831788 27 C 13.039109 11.342126 10.982052 4.876596 3.509242 28 C 13.212419 11.691297 11.193833 5.074558 2.595220 29 C 12.178951 10.804410 10.209452 4.229186 3.510288 30 C 10.852780 9.431019 8.869488 2.845655 4.833025 31 C 14.570686 13.097422 12.564478 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562973 16.160923 33 H 2.150385 3.228120 2.128975 7.341932 14.525079 34 H 5.852832 4.200510 4.460011 4.096961 11.170421 35 H 7.452111 6.933211 6.600132 5.442127 10.772280 36 H 6.027941 4.878730 4.035734 2.571383 9.727507 37 H 10.054201 8.034320 8.076763 3.349824 7.731184 38 H 11.849562 9.953467 9.787618 4.091073 5.633147 39 H 13.949273 12.179287 11.880672 5.839043 3.491192 40 H 12.494390 11.279019 10.588657 4.862107 3.493131 41 H 10.075946 8.806487 8.150508 2.478995 5.649358 42 H 3.933458 3.307650 2.068635 4.962772 12.160867 43 H 4.155118 2.793259 2.085097 5.134213 12.484646 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056599 3.614560 1.517768 0.000000 15 C 4.658307 4.122783 2.692127 1.572098 0.000000 16 C 5.043876 5.040784 3.893799 2.590433 1.479085 17 C 5.771202 5.741010 4.991034 3.827763 2.451106 18 C 6.345638 5.883214 5.310169 4.373754 2.813112 19 C 5.827595 4.972178 4.517281 3.896143 2.435375 20 C 4.883512 3.909811 3.185586 2.686996 1.469434 21 C 5.477261 4.792696 2.598772 1.469024 1.584592 22 C 6.610916 6.176938 3.886065 2.620848 2.680475 23 C 8.506925 8.407936 6.088537 4.794257 4.887762 24 C 8.796819 8.380959 6.046675 4.835978 4.718632 25 C 10.195684 9.652198 7.329799 6.190552 5.946545 26 C 11.283950 10.869290 8.494512 7.334194 7.186344 27 C 12.574854 12.062249 9.703774 8.585244 8.353612 28 C 12.881642 12.172026 9.897534 8.852861 8.474901 29 C 11.949179 11.105970 8.924882 7.939423 7.460875 30 C 10.585375 9.802722 7.597342 6.570185 6.130803 31 C 14.277592 13.508673 11.258736 10.247888 9.829953 32 H 1.080213 3.136532 4.463221 4.873029 5.426487 33 H 3.150503 1.079563 2.876452 4.063525 4.430827 34 H 5.115677 5.456979 4.160556 2.759299 2.219281 35 H 7.404692 6.933291 6.349494 5.375711 3.807094 36 H 5.950307 4.890341 2.756750 2.177707 2.211851 37 H 9.280723 9.331930 7.031406 5.735407 5.865082 38 H 11.217493 10.981430 8.580649 7.388327 7.382919 39 H 13.427812 12.997899 10.609358 9.477106 9.302809 40 H 12.372932 11.386692 9.318680 8.419656 7.841562 41 H 9.908142 8.997569 6.901869 5.948621 5.402232 42 H 4.145739 2.666377 1.086333 2.176648 2.907518 43 H 3.904300 3.175109 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775084 2.382837 1.350887 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639521 3.734477 4.059044 3.642738 2.644888 22 C 3.100382 4.137621 4.645965 4.582733 3.860396 23 C 4.748870 5.594369 6.315830 6.620374 6.126059 24 C 4.818079 5.539052 5.952731 6.136315 5.728114 25 C 6.054336 6.589547 6.809329 7.017333 6.771128 26 C 7.169481 7.705137 8.034748 8.338908 8.098547 27 C 8.358113 8.782007 8.976334 9.282934 9.144515 28 C 8.590133 8.895972 8.862604 9.090492 9.059093 29 C 7.693944 7.959111 7.776916 7.902424 7.901695 30 C 6.385747 6.755837 6.674171 6.776268 6.670665 31 C 9.946728 10.176291 10.057355 10.289235 10.331943 32 H 5.571623 6.224310 6.926058 6.563648 5.725619 33 H 5.521566 6.133489 6.029430 4.941134 3.929313 34 H 1.082038 2.111832 3.397737 3.856979 3.429581 35 H 3.307818 2.185032 1.088529 2.160084 3.326909 36 H 3.478730 4.387717 4.375352 3.699571 2.711152 37 H 5.577781 6.368245 7.177140 7.587407 7.136472 38 H 7.268690 7.894771 8.405318 8.762422 8.441845 39 H 9.242529 9.676366 9.941856 10.298916 10.152381 40 H 8.154124 8.316185 7.947356 7.997509 8.091986 41 H 5.794804 6.125720 5.889441 5.866673 5.780959 42 H 4.305709 5.247930 5.271403 4.269423 2.964864 43 H 4.680008 5.878806 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864038 3.588689 2.539837 1.475911 0.000000 26 C 6.093610 4.721439 3.029356 2.508523 1.400482 27 C 7.279006 5.973964 4.410655 3.779734 2.421918 28 C 7.450536 6.309413 5.210182 4.270647 2.794868 29 C 6.490749 5.521080 4.950604 3.765181 2.421881 30 C 5.131189 4.136214 3.768394 2.486044 1.399935 31 C 8.828701 7.727473 6.621500 5.706019 4.230254 32 H 6.302771 7.324387 9.050051 9.460072 10.887577 33 H 5.009489 6.461464 8.796823 8.608593 9.784766 34 H 2.960631 3.076425 4.312624 4.685158 6.013859 35 H 4.893721 5.287769 6.708829 6.258283 6.924047 36 H 1.085133 2.128775 4.479196 3.910617 4.947722 37 H 4.931998 3.482963 1.080081 2.211014 2.943518 38 H 6.288634 4.840919 2.738264 2.738074 2.162428 39 H 8.220257 6.865738 5.072241 4.653622 3.404636 40 H 6.951530 6.156799 5.889983 4.632703 3.404676 41 H 4.481557 3.742408 4.034333 2.678142 2.147181 42 H 2.758273 4.153795 6.487365 6.216866 7.367775 43 H 3.078045 4.113087 6.091164 6.147132 7.433732 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918123 13.235195 13.610285 12.727646 11.354144 33 H 11.055602 12.180027 12.174860 11.039746 9.791881 34 H 6.984686 8.246293 8.652121 7.900105 6.573242 35 H 8.102940 8.923414 8.717413 7.641527 6.671423 36 H 6.251248 7.320107 7.320548 6.249405 4.962098 37 H 2.923497 4.253715 5.283557 5.303813 4.304211 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392692 2.145006 1.083332 42 H 8.610076 9.730548 9.775246 8.706398 7.439629 43 H 8.502338 9.727567 10.008305 9.124555 7.809108 31 32 33 34 35 31 C 0.000000 32 H 15.019101 0.000000 33 H 13.463565 4.165985 0.000000 34 H 10.040108 5.510429 6.080530 0.000000 35 H 9.822311 7.950821 7.025816 4.190723 0.000000 36 H 8.638298 6.873438 4.873714 3.970084 5.143668 37 H 6.623482 9.745326 9.774925 5.015297 7.510466 38 H 4.583317 11.782592 11.261578 6.924098 8.544013 39 H 2.675138 14.051055 13.152246 9.050283 9.876296 40 H 2.676101 13.192921 11.226365 8.483477 7.734981 41 H 4.596810 10.721492 8.920096 6.136706 5.917821 42 H 11.083021 5.194895 2.573190 4.782276 6.256885 43 H 11.371361 4.811159 3.529798 4.757744 7.318236 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589670 2.280467 0.000000 39 H 8.309991 4.707678 2.454498 0.000000 40 H 6.579911 6.321483 4.956013 4.302101 0.000000 41 H 4.182880 4.775454 4.295504 4.955130 2.476302 42 H 2.492787 7.493914 8.823868 10.686072 8.984347 43 H 3.219980 6.969508 8.507371 10.579509 9.580612 41 42 43 41 H 0.000000 42 H 6.645208 0.000000 43 H 7.209380 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251282 0.0642729 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1500680439 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1159422784 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000013 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1267 711. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1278 226. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 4 cycles NFock= 4 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 0.000001740 -0.000000336 0.000000134 2 9 -0.000000073 -0.000002570 -0.000000216 3 9 -0.000001445 0.000001093 -0.000000059 4 8 0.000001576 0.000000617 0.000000064 5 1 0.000001791 0.000000580 0.000000293 6 7 0.000000400 0.000001888 0.000000162 7 7 0.000001401 0.000001381 0.000000224 8 7 0.000000482 0.000001823 0.000000272 9 7 -0.000000114 0.000000106 -0.000000055 10 7 -0.000001806 -0.000001375 -0.000000189 11 6 0.000001246 0.000001328 0.000000205 12 6 0.000000032 0.000002104 0.000000116 13 6 0.000000567 0.000001955 0.000000132 14 6 0.000000397 0.000000477 0.000000198 15 6 -0.000000040 0.000000543 -0.000000136 16 6 0.000000175 -0.000000969 0.000000008 17 6 -0.000000745 -0.000001637 -0.000000089 18 6 -0.000001546 -0.000001637 -0.000000291 19 6 -0.000001563 -0.000000363 -0.000000246 20 6 -0.000001364 0.000000095 -0.000000004 21 6 0.000000238 0.000000613 -0.000000041 22 6 0.000000405 0.000000127 0.000000094 23 6 0.000001495 -0.000000692 0.000000073 24 6 0.000000490 -0.000000517 0.000000018 25 6 0.000000061 -0.000000637 -0.000000050 26 6 0.000000561 -0.000000995 -0.000000029 27 6 0.000000114 -0.000001142 -0.000000017 28 6 -0.000000935 -0.000001047 -0.000000103 29 6 -0.000001474 -0.000000695 -0.000000167 30 6 -0.000000971 -0.000000522 -0.000000113 31 6 -0.000001327 -0.000001315 -0.000000367 32 1 0.000001716 0.000001070 0.000000234 33 1 -0.000000692 0.000002518 0.000000141 34 1 0.000000892 -0.000001135 0.000000033 35 1 -0.000002054 -0.000002049 -0.000000360 36 1 -0.000000520 0.000001124 0.000000064 37 1 0.000002012 -0.000001049 0.000000088 38 1 0.000001368 -0.000001065 0.000000049 39 1 0.000000554 -0.000001419 -0.000000070 40 1 -0.000002267 -0.000000625 -0.000000256 41 1 -0.000001436 -0.000000264 -0.000000147 42 1 -0.000000292 0.000002215 0.000000129 43 1 0.000000953 0.000002396 0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002570 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000054 Search for a local minimum. Step number 79 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 DE= -9.09D-13 DEPred=-4.66D-11 R= 1.95D-02 Trust test= 1.95D-02 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00196 0.00265 0.00288 0.00894 0.01100 Eigenvalues --- 0.01225 0.01512 0.01544 0.01587 0.01811 Eigenvalues --- 0.01878 0.01954 0.01977 0.02072 0.02100 Eigenvalues --- 0.02108 0.02144 0.02155 0.02163 0.02197 Eigenvalues --- 0.02212 0.02225 0.02235 0.02249 0.02382 Eigenvalues --- 0.02464 0.02542 0.02558 0.02603 0.02774 Eigenvalues --- 0.02850 0.03398 0.04955 0.05268 0.05521 Eigenvalues --- 0.05650 0.05964 0.06551 0.06743 0.07261 Eigenvalues --- 0.07644 0.08260 0.09164 0.10041 0.12148 Eigenvalues --- 0.13057 0.14908 0.15834 0.15887 0.15965 Eigenvalues --- 0.16000 0.16004 0.16009 0.16020 0.16119 Eigenvalues --- 0.16741 0.17711 0.19510 0.20592 0.20805 Eigenvalues --- 0.22029 0.22656 0.22850 0.22948 0.23837 Eigenvalues --- 0.23994 0.24431 0.24606 0.24706 0.24987 Eigenvalues --- 0.25040 0.25352 0.25528 0.26007 0.27930 Eigenvalues --- 0.29152 0.29948 0.30448 0.30787 0.32283 Eigenvalues --- 0.33274 0.33849 0.34357 0.34741 0.34987 Eigenvalues --- 0.35089 0.35171 0.35265 0.35353 0.35415 Eigenvalues --- 0.35441 0.35456 0.35642 0.35677 0.35775 Eigenvalues --- 0.35994 0.36156 0.36695 0.40596 0.41324 Eigenvalues --- 0.42266 0.42546 0.44432 0.45828 0.46604 Eigenvalues --- 0.46638 0.47867 0.48375 0.49046 0.50432 Eigenvalues --- 0.50695 0.51357 0.52112 0.52592 0.53421 Eigenvalues --- 0.55132 0.56599 0.56852 0.58398 0.61005 Eigenvalues --- 0.64540 0.68440 1.28446 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-4.62503554D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80984 0.19016 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 -0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 -0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 0.00000 -0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 -0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 -0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 -0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 0.00000 -0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97083 0.00000 0.00000 0.00001 0.00001 2.97084 R22 2.77605 -0.00000 -0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 0.00000 -0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 -0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 -0.00000 0.00000 0.00000 2.99444 R26 2.54456 0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 -0.00000 -0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 -0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 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 0.000019 0.000004 NO Predicted change in Energy=-1.212995D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702849 5.253440 7.299978 2 9 0 -1.095069 8.018725 3.886582 3 9 0 3.921140 9.708291 4.018140 4 8 0 3.114602 5.637903 4.848988 5 1 0 3.291251 5.419319 3.912302 6 7 0 5.239009 7.464281 0.932085 7 7 0 4.373488 6.037478 2.444583 8 7 0 4.968087 7.082797 3.068162 9 7 0 2.058782 7.509280 8.470586 10 7 0 -0.511658 9.399486 15.388719 11 6 0 4.559893 6.315735 1.166705 12 6 0 5.473099 7.920351 2.151354 13 6 0 4.956314 7.167521 4.518571 14 6 0 3.554943 6.926154 5.049158 15 6 0 2.442625 8.032171 4.944378 16 6 0 1.083253 7.559945 4.602618 17 6 0 0.139089 8.436352 4.210704 18 6 0 0.379426 9.855958 4.369391 19 6 0 1.668183 10.259560 4.336064 20 6 0 2.682285 9.397532 4.456952 21 6 0 3.103860 7.548846 6.300880 22 6 0 2.322999 6.880694 7.361966 23 6 0 1.047551 5.474348 8.868858 24 6 0 1.335545 6.724881 9.341060 25 6 0 0.939868 7.282837 10.648898 26 6 0 0.403844 6.470884 11.656250 27 6 0 0.026656 7.010268 12.875428 28 6 0 0.187903 8.381318 13.106371 29 6 0 0.728920 9.202101 12.110895 30 6 0 1.100531 8.651699 10.894301 31 6 0 -0.198973 8.944580 14.368669 32 1 0 4.193087 5.666421 0.385228 33 1 0 5.989596 8.831741 2.412229 34 1 0 0.852070 6.506191 4.686070 35 1 0 -0.453356 10.488378 4.671739 36 1 0 3.744850 8.323866 6.708296 37 1 0 0.485834 4.683665 9.344116 38 1 0 0.287433 5.404415 11.498576 39 1 0 -0.386143 6.374517 13.650263 40 1 0 0.854404 10.263529 12.292064 41 1 0 1.519997 9.281006 10.118654 42 1 0 5.344803 8.140585 4.805523 43 1 0 5.602128 6.386945 4.928649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208303 0.000000 3 F 5.961290 5.294742 0.000000 4 O 2.854507 4.931113 4.231887 0.000000 5 H 3.745249 5.098762 4.336270 0.977940 0.000000 6 N 7.611984 7.011205 4.036842 4.815692 4.105766 7 N 5.596596 5.992480 4.019399 2.743286 1.925501 8 N 5.649477 6.189317 2.981908 2.948638 2.508288 9 N 2.566286 5.587433 5.303612 4.211030 5.163804 10 N 9.355290 11.599398 12.207994 11.763723 12.728393 11 C 6.848957 6.502039 4.477513 4.013419 3.154570 12 C 6.916324 6.794228 3.014994 4.248448 3.757201 13 C 4.688813 6.143549 2.788821 2.416777 2.489218 14 C 3.360717 4.916087 2.989546 1.376066 1.905918 15 C 3.717185 3.692478 2.419360 2.488608 2.934679 16 C 3.602723 2.338434 3.607022 2.807369 3.151836 17 C 4.703179 1.342615 3.994849 4.134296 4.373517 18 C 5.614531 2.404717 3.562152 5.050068 5.326482 19 C 5.817837 3.585936 2.341109 4.869798 5.122680 20 C 5.120116 4.061383 1.350515 3.804655 4.061239 21 C 2.868783 4.866274 3.246853 2.399960 3.205511 22 C 1.742523 5.005657 4.661602 2.913112 3.869537 23 C 1.714526 5.990639 7.050763 4.523140 5.441017 24 C 2.542846 6.110094 6.627180 4.952300 5.916139 25 C 3.989468 7.100100 7.664056 6.408917 7.374512 26 C 4.706027 8.062897 9.010711 7.374339 8.331365 27 C 6.081258 9.114527 10.044794 8.708761 9.670901 28 C 6.767043 9.315686 9.914326 9.180210 10.145694 29 C 6.299633 8.506858 8.714309 8.433876 9.385729 30 C 4.982982 7.370851 7.506918 7.048777 7.999741 31 C 8.198038 10.560982 11.166559 10.608403 11.573450 32 H 7.361087 6.764422 5.441389 4.592287 3.648920 33 H 7.420952 7.281978 2.761485 4.940040 4.601729 34 H 3.020881 2.591967 4.485395 2.428892 2.780218 35 H 6.241910 2.669729 4.491319 6.024023 6.347770 36 H 3.734618 5.610704 3.030619 3.326956 4.057059 37 H 2.446276 6.588366 8.087905 5.294068 6.157610 38 H 4.433331 8.166296 9.363979 7.229414 8.159333 39 H 6.778409 9.926504 11.065466 9.500540 10.452920 40 H 7.123325 8.915813 8.841435 9.050098 9.981232 41 H 4.919314 6.875365 6.569957 6.601844 7.521221 42 H 5.274632 6.506248 2.259312 3.352478 3.524232 43 H 4.702384 6.971446 3.832243 2.599076 2.703593 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181984 6.620934 6.150782 0.000000 10 N 15.678311 14.237921 13.681768 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811964 15.410900 12 C 1.322655 2.200078 1.340549 7.194388 14.602499 13 C 3.609829 2.432717 1.452929 4.912322 12.370954 14 C 4.480619 2.871162 2.438413 3.779511 11.382493 15 C 4.923490 3.735773 3.286252 3.585372 10.939909 16 C 5.545473 4.219083 4.204065 3.989411 11.057469 17 C 6.140313 5.177249 5.143611 4.763536 11.238288 18 C 6.414884 5.851342 5.517194 5.014671 11.064718 19 C 5.670226 5.359324 4.752765 4.981051 11.298345 20 C 4.764345 4.266118 3.537178 4.479231 11.388801 21 C 5.778405 4.332114 3.760719 2.408605 9.954178 22 C 7.084282 5.394087 5.047186 1.301525 8.877407 23 C 9.193504 7.256051 7.183716 2.306980 7.768296 24 C 9.300248 7.567233 7.257597 1.376982 6.865846 25 C 10.626946 8.980615 8.586857 2.459327 5.390087 26 C 11.805650 10.039957 9.744845 3.737051 4.831788 27 C 13.039102 11.342124 10.982052 4.876595 3.509241 28 C 13.212413 11.691297 11.193835 5.074558 2.595219 29 C 12.178945 10.804411 10.209457 4.229187 3.510288 30 C 10.852774 9.431020 8.869493 2.845657 4.833025 31 C 14.570680 13.097422 12.564482 6.476490 1.159833 32 H 2.150652 2.100278 3.131275 8.562966 16.160914 33 H 2.150385 3.228120 2.128975 7.341927 14.525079 34 H 5.852826 4.200517 4.460011 4.096937 11.170389 35 H 7.452060 6.933192 6.600113 5.442159 10.772313 36 H 6.027936 4.878730 4.035733 2.571388 9.727515 37 H 10.054191 8.034315 8.076758 3.349824 7.731182 38 H 11.849552 9.953462 9.787613 4.091071 5.633147 39 H 13.949265 12.179284 11.880670 5.839042 3.491191 40 H 12.494385 11.279022 10.588664 4.862109 3.493132 41 H 10.075941 8.806489 8.150514 2.478998 5.649358 42 H 3.933459 3.307650 2.068636 4.962778 12.160880 43 H 4.155121 2.793254 2.085096 5.134224 12.484665 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056597 3.614556 1.517768 0.000000 15 C 4.658303 4.122773 2.692129 1.572102 0.000000 16 C 5.043866 5.040767 3.893797 2.590433 1.479084 17 C 5.771175 5.740979 4.991028 3.827762 2.451106 18 C 6.345604 5.883177 5.310164 4.373756 2.813112 19 C 5.827571 4.972147 4.517280 3.896147 2.435379 20 C 4.883505 3.909794 3.185585 2.686997 1.469433 21 C 5.477257 4.792690 2.598773 1.469023 1.584592 22 C 6.610911 6.176932 3.886066 2.620847 2.680475 23 C 8.506917 8.407929 6.088535 4.794253 4.887764 24 C 8.796813 8.380953 6.046677 4.835977 4.718628 25 C 10.195678 9.652194 7.329805 6.190551 5.946539 26 C 11.283944 10.869285 8.494513 7.334192 7.186340 27 C 12.574848 12.062244 9.703778 8.585242 8.353607 28 C 12.881636 12.172024 9.897542 8.852861 8.474893 29 C 11.949174 11.105970 8.924895 7.939425 7.460864 30 C 10.585369 9.802721 7.597353 6.570186 6.130793 31 C 14.277587 13.508672 11.258745 10.247888 9.829944 32 H 1.080213 3.136533 4.463221 4.873027 5.426484 33 H 3.150503 1.079563 2.876452 4.063520 4.430812 34 H 5.115678 5.456972 4.160557 2.759298 2.219280 35 H 7.404653 6.933251 6.349494 5.375718 3.807098 36 H 5.950304 4.890336 2.756751 2.177706 2.211851 37 H 9.280714 9.331922 7.031402 5.735403 5.865085 38 H 11.217486 10.981422 8.580645 7.388323 7.382918 39 H 13.427806 12.997894 10.609360 9.477103 9.302806 40 H 12.372927 11.386694 9.318697 8.419660 7.841549 41 H 9.908138 8.997570 6.901885 5.948624 5.402219 42 H 4.145740 2.666378 1.086333 2.176649 2.907520 43 H 3.904298 3.175114 1.092950 2.120433 3.562229 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448524 0.000000 19 C 2.775088 2.382840 1.350889 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639520 3.734484 4.059058 3.642752 2.644889 22 C 3.100380 4.137631 4.645985 4.582751 3.860398 23 C 4.748873 5.594388 6.315861 6.620397 6.126063 24 C 4.818072 5.539061 5.952755 6.136333 5.728114 25 C 6.054325 6.589551 6.809350 7.017349 6.771126 26 C 7.169476 7.705149 8.034777 8.338929 8.098547 27 C 8.358105 8.782016 8.976361 9.282954 9.144513 28 C 8.590117 8.895971 8.862621 9.090506 9.059088 29 C 7.693923 7.959101 7.776925 7.902432 7.901688 30 C 6.385726 6.755829 6.674180 6.776276 6.670658 31 C 9.946711 10.176288 10.057371 10.289247 10.331938 32 H 5.571613 6.224281 6.926022 6.563625 5.725613 33 H 5.521546 6.133456 6.029388 4.941096 3.929290 34 H 1.082038 2.111832 3.397736 3.856983 3.429582 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478729 4.387725 4.375370 3.699587 2.711154 37 H 5.577786 6.368266 7.177174 7.587432 7.136477 38 H 7.268692 7.894792 8.405354 8.762447 8.441847 39 H 9.242524 9.676380 9.941887 10.298938 10.152381 40 H 8.154098 8.316167 7.947356 7.997511 8.091976 41 H 5.794778 6.125702 5.889439 5.866675 5.780948 42 H 4.305708 5.247928 5.271403 4.269425 2.964865 43 H 4.680006 5.878802 6.294715 5.551957 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093610 4.721438 3.029356 2.508523 1.400482 27 C 7.279006 5.973963 4.410655 3.779734 2.421918 28 C 7.450538 6.309413 5.210181 4.270647 2.794868 29 C 6.490752 5.521081 4.950603 3.765181 2.421881 30 C 5.131192 4.136215 3.768393 2.486044 1.399935 31 C 8.828703 7.727473 6.621499 5.706019 4.230254 32 H 6.302767 7.324381 9.050042 9.460064 10.887568 33 H 5.009481 6.461457 8.796815 8.608587 9.784762 34 H 2.960624 3.076411 4.312612 4.685136 6.013834 35 H 4.893744 5.287802 6.708876 6.258325 6.924088 36 H 1.085133 2.128776 4.479196 3.910620 4.947727 37 H 4.931998 3.482963 1.080081 2.211013 2.943518 38 H 6.288632 4.840917 2.738264 2.738073 2.162428 39 H 8.220256 6.865737 5.072240 4.653622 3.404636 40 H 6.951535 6.156801 5.889982 4.632703 3.404676 41 H 4.481562 3.742410 4.034333 2.678142 2.147181 42 H 2.758274 4.153797 6.487364 6.216870 7.367782 43 H 3.078048 4.113090 6.091162 6.147139 7.433743 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918115 13.235186 13.610277 12.727637 11.354136 33 H 11.055596 12.180023 12.174859 11.039747 9.791881 34 H 6.984666 8.246270 8.652091 7.900070 6.573208 35 H 8.102990 8.923461 8.717449 7.641552 6.671449 36 H 6.251249 7.320110 7.320555 6.249416 4.962110 37 H 2.923498 4.253715 5.283556 5.303811 4.304209 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392692 2.145006 1.083332 42 H 8.610078 9.730553 9.775257 8.706414 7.439644 43 H 8.502343 9.727575 10.008321 9.124578 7.809129 31 32 33 34 35 31 C 0.000000 32 H 15.019092 0.000000 33 H 13.463565 4.165985 0.000000 34 H 10.040077 5.510431 6.080520 0.000000 35 H 9.822345 7.950779 7.025772 4.190722 0.000000 36 H 8.638306 6.873436 4.873707 3.970077 5.143696 37 H 6.623480 9.745317 9.774916 5.015288 7.510517 38 H 4.583316 11.782584 11.261569 6.924086 8.544071 39 H 2.675138 14.051047 13.152241 9.050263 9.876349 40 H 2.676101 13.192912 11.226369 8.483438 7.734994 41 H 4.596810 10.721484 8.920098 6.136667 5.917833 42 H 11.083033 5.194896 2.573191 4.782276 6.256891 43 H 11.371379 4.811156 3.529806 4.757743 7.318241 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589667 2.280470 0.000000 39 H 8.309992 4.707678 2.454498 0.000000 40 H 6.579926 6.321480 4.956013 4.302101 0.000000 41 H 4.182897 4.775452 4.295504 4.955130 2.476303 42 H 2.492788 7.493911 8.823865 10.686074 8.984368 43 H 3.219983 6.969503 8.507368 10.579514 9.580640 41 42 43 41 H 0.000000 42 H 6.645229 0.000000 43 H 7.209406 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251288 0.0642730 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1504768526 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1163510804 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000001 0.000007 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 93. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3277 360. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 93. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3015 2938. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001616 -0.000000278 0.000000109 2 9 -0.000000218 -0.000002589 -0.000000179 3 9 -0.000001214 0.000001199 -0.000000172 4 8 0.000001546 0.000000686 0.000000219 5 1 0.000001770 0.000000579 0.000000115 6 7 0.000000491 0.000001763 0.000000311 7 7 0.000001216 0.000001274 0.000000148 8 7 0.000000577 0.000001926 0.000000237 9 7 0.000000088 -0.000000075 -0.000000052 10 7 -0.000001720 -0.000001453 -0.000000350 11 6 0.000001279 0.000001416 0.000000123 12 6 0.000000062 0.000002151 0.000000010 13 6 0.000000367 0.000001860 0.000000305 14 6 0.000000418 0.000000982 0.000000093 15 6 -0.000000248 -0.000000227 0.000000164 16 6 0.000000135 -0.000000887 -0.000000160 17 6 -0.000000234 -0.000001758 -0.000000261 18 6 -0.000001518 -0.000001222 -0.000000138 19 6 -0.000002125 -0.000000723 -0.000000124 20 6 -0.000001258 0.000000264 -0.000000158 21 6 0.000000083 0.000000721 0.000000063 22 6 0.000000521 0.000000233 0.000000070 23 6 0.000001459 -0.000000725 0.000000093 24 6 0.000000452 -0.000000396 0.000000043 25 6 0.000000013 -0.000000667 -0.000000035 26 6 0.000000536 -0.000000956 -0.000000044 27 6 0.000000083 -0.000001289 -0.000000160 28 6 -0.000000874 -0.000001055 -0.000000236 29 6 -0.000001359 -0.000000693 -0.000000249 30 6 -0.000000956 -0.000000532 -0.000000120 31 6 -0.000001487 -0.000001112 0.000000076 32 1 0.000001787 0.000001046 0.000000250 33 1 -0.000000680 0.000002494 0.000000125 34 1 0.000000931 -0.000001077 -0.000000046 35 1 -0.000001932 -0.000002121 -0.000000233 36 1 -0.000000519 0.000001130 0.000000059 37 1 0.000001968 -0.000001087 0.000000117 38 1 0.000001297 -0.000001067 0.000000026 39 1 0.000000477 -0.000001430 -0.000000042 40 1 -0.000002191 -0.000000596 -0.000000207 41 1 -0.000001371 -0.000000269 -0.000000132 42 1 -0.000000292 0.000002176 0.000000114 43 1 0.000001022 0.000002381 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002589 RMS 0.000001006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000510 RMS 0.000000113 Search for a local minimum. Step number 80 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 80 DE= -1.59D-11 DEPred=-1.21D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 9.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00116 0.00197 0.00336 0.00917 0.01102 Eigenvalues --- 0.01255 0.01533 0.01558 0.01588 0.01811 Eigenvalues --- 0.01878 0.01964 0.01990 0.02079 0.02101 Eigenvalues --- 0.02110 0.02150 0.02160 0.02163 0.02198 Eigenvalues --- 0.02213 0.02225 0.02232 0.02255 0.02370 Eigenvalues --- 0.02465 0.02539 0.02566 0.02608 0.02782 Eigenvalues --- 0.02860 0.03396 0.05003 0.05307 0.05539 Eigenvalues --- 0.05760 0.06091 0.06574 0.06944 0.07290 Eigenvalues --- 0.07679 0.08272 0.09183 0.10221 0.12249 Eigenvalues --- 0.13009 0.15126 0.15820 0.15886 0.15969 Eigenvalues --- 0.15998 0.16002 0.16009 0.16029 0.16117 Eigenvalues --- 0.16832 0.17856 0.19541 0.20534 0.20827 Eigenvalues --- 0.22024 0.22686 0.22815 0.22953 0.23819 Eigenvalues --- 0.23991 0.24422 0.24591 0.24786 0.24965 Eigenvalues --- 0.25029 0.25414 0.25491 0.26008 0.27964 Eigenvalues --- 0.29219 0.30181 0.30540 0.30987 0.32363 Eigenvalues --- 0.33212 0.33730 0.34408 0.34782 0.34987 Eigenvalues --- 0.35076 0.35180 0.35265 0.35353 0.35416 Eigenvalues --- 0.35430 0.35451 0.35627 0.35659 0.35775 Eigenvalues --- 0.35994 0.36142 0.36717 0.40583 0.41424 Eigenvalues --- 0.42250 0.42548 0.44320 0.45831 0.46620 Eigenvalues --- 0.46786 0.47963 0.48679 0.49170 0.50541 Eigenvalues --- 0.50758 0.51355 0.52201 0.52617 0.53406 Eigenvalues --- 0.55050 0.56540 0.56821 0.58431 0.61006 Eigenvalues --- 0.64565 0.68275 1.28405 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.41948423D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.30171 0.69829 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001379 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 -0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 -0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 0.00000 2.60039 R7 2.56014 -0.00000 -0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 -0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 -0.00000 0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 -0.00000 -0.00000 0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 -0.00000 0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 -0.00000 0.00000 -0.00000 2.86817 R19 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 -0.00000 -0.00000 -0.00000 -0.00001 2.97084 R22 2.77605 -0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 -0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 -0.00000 -0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 -0.00000 -0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 -0.00000 -0.00000 0.00000 0.00000 2.04476 R28 2.73731 -0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 -0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 -0.00000 -0.00000 0.00000 0.00000 1.79344 A5 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 -0.00000 -0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 0.00000 0.00000 -0.00000 0.00000 1.94978 A9 2.00075 -0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 -0.00000 0.00000 0.00000 2.15859 A11 2.12384 -0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 -0.00000 -0.00000 0.00000 -0.00000 1.92659 A13 2.21247 0.00000 -0.00000 0.00000 -0.00000 2.21247 A14 2.14412 0.00000 0.00000 -0.00000 0.00000 2.14412 A15 1.92536 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 -0.00000 -0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 -0.00000 -0.00000 0.00000 0.00000 1.90511 A18 1.96091 -0.00000 -0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 -0.00000 0.00000 -0.00000 0.00000 1.87636 A20 1.90636 0.00000 -0.00000 0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 0.00000 0.00000 0.00000 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-0.00183 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.831736D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702842 5.253443 7.299973 2 9 0 -1.095082 8.018719 3.886601 3 9 0 3.921121 9.708290 4.018110 4 8 0 3.114605 5.637903 4.848986 5 1 0 3.291253 5.419320 3.912299 6 7 0 5.239035 7.464274 0.932086 7 7 0 4.373491 6.037483 2.444581 8 7 0 4.968093 7.082799 3.068162 9 7 0 2.058781 7.509280 8.470583 10 7 0 -0.511650 9.399489 15.388718 11 6 0 4.559910 6.315734 1.166704 12 6 0 5.473119 7.920347 2.151356 13 6 0 4.956312 7.167528 4.518571 14 6 0 3.554941 6.926156 5.049153 15 6 0 2.442621 8.032167 4.944371 16 6 0 1.083248 7.559939 4.602615 17 6 0 0.139078 8.436347 4.210717 18 6 0 0.379412 9.855952 4.369417 19 6 0 1.668168 10.259554 4.336078 20 6 0 2.682275 9.397530 4.456945 21 6 0 3.103855 7.548848 6.300876 22 6 0 2.322996 6.880695 7.361963 23 6 0 1.047545 5.474350 8.868853 24 6 0 1.335542 6.724883 9.341057 25 6 0 0.939868 7.282838 10.648895 26 6 0 0.403833 6.470888 11.656244 27 6 0 0.026648 7.010273 12.875422 28 6 0 0.187908 8.381320 13.106369 29 6 0 0.728935 9.202100 12.110897 30 6 0 1.100543 8.651698 10.894303 31 6 0 -0.198967 8.944583 14.368668 32 1 0 4.193105 5.666420 0.385226 33 1 0 5.989620 8.831734 2.412231 34 1 0 0.852070 6.506183 4.686058 35 1 0 -0.453366 10.488367 4.671785 36 1 0 3.744842 8.323870 6.708292 37 1 0 0.485827 4.683669 9.344111 38 1 0 0.287411 5.404421 11.498567 39 1 0 -0.386160 6.374523 13.650255 40 1 0 0.854429 10.263526 12.292069 41 1 0 1.520017 9.281003 10.118658 42 1 0 5.344796 8.140595 4.805521 43 1 0 5.602129 6.386956 4.928653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208285 0.000000 3 F 5.961296 5.294736 0.000000 4 O 2.854509 4.931120 4.231888 0.000000 5 H 3.745251 5.098771 4.336265 0.977940 0.000000 6 N 7.611992 7.011249 4.036836 4.815697 4.105771 7 N 5.596599 5.992496 4.019385 2.743286 1.925502 8 N 5.649481 6.189336 2.981904 2.948640 2.508290 9 N 2.566286 5.587420 5.303628 4.211031 5.163804 10 N 9.355291 11.599380 12.208012 11.763724 12.728394 11 C 6.848963 6.502071 4.477500 4.013423 3.154574 12 C 6.916331 6.794263 3.014997 4.248452 3.757206 13 C 4.688816 6.143556 2.788827 2.416777 2.489220 14 C 3.360719 4.916090 2.989550 1.376067 1.905918 15 C 3.717182 3.692479 2.419362 2.488606 2.934675 16 C 3.602716 2.338435 3.607018 2.807371 3.151836 17 C 4.703162 1.342615 3.994845 4.134300 4.373523 18 C 5.614509 2.404718 3.562151 5.050070 5.326488 19 C 5.817820 3.585933 2.341110 4.869797 5.122681 20 C 5.120113 4.061383 1.350514 3.804656 4.061237 21 C 2.868783 4.866269 3.246865 2.399960 3.205512 22 C 1.742523 5.005646 4.661614 2.913113 3.869537 23 C 1.714526 5.990618 7.050773 4.523143 5.441019 24 C 2.542846 6.110076 6.627194 4.952302 5.916140 25 C 3.989468 7.100082 7.664072 6.408919 7.374513 26 C 4.706027 8.062870 9.010726 7.374342 8.331367 27 C 6.081259 9.114502 10.044810 8.708763 9.670903 28 C 6.767044 9.315667 9.914343 9.180211 10.145695 29 C 6.299633 8.506848 8.714326 8.433877 9.385729 30 C 4.982982 7.370842 7.506935 7.048777 7.999741 31 C 8.198038 10.560964 11.166576 10.608404 11.573451 32 H 7.361093 6.764456 5.441372 4.592290 3.648922 33 H 7.420961 7.282017 2.761501 4.940045 4.601734 34 H 3.020881 2.591968 4.485389 2.428894 2.780214 35 H 6.241878 2.669733 4.491320 6.024021 6.347774 36 H 3.734619 5.610697 3.030639 3.326957 4.057060 37 H 2.446276 6.588342 8.087914 5.294071 6.157612 38 H 4.433331 8.166264 9.363994 7.229417 8.159335 39 H 6.778409 9.926474 11.065482 9.500542 10.452922 40 H 7.123325 8.915808 8.841453 9.050098 9.981232 41 H 4.919314 6.875364 6.569974 6.601843 7.521221 42 H 5.274635 6.506251 2.259322 3.352478 3.524233 43 H 4.702388 6.971453 3.832250 2.599078 2.703599 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181991 6.620934 6.150783 0.000000 10 N 15.678318 14.237920 13.681766 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811968 15.410904 12 C 1.322655 2.200078 1.340549 7.194394 14.602502 13 C 3.609829 2.432717 1.452929 4.912319 12.370948 14 C 4.480624 2.871160 2.438414 3.779511 11.382493 15 C 4.923501 3.735769 3.286254 3.585375 10.939912 16 C 5.545494 4.219085 4.204072 3.989412 11.057471 17 C 6.140351 5.177262 5.143628 4.763525 11.238273 18 C 6.414928 5.851356 5.517212 5.014649 11.064689 19 C 5.670260 5.359330 4.752777 4.981036 11.298326 20 C 4.764361 4.266115 3.537183 4.479232 11.388802 21 C 5.778412 4.332113 3.760721 2.408604 9.954177 22 C 7.084290 5.394087 5.047188 1.301525 8.877406 23 C 9.193512 7.256053 7.183719 2.306980 7.768297 24 C 9.300255 7.567234 7.257599 1.376982 6.865846 25 C 10.626953 8.980615 8.586857 2.459327 5.390087 26 C 11.805658 10.039958 9.744848 3.737051 4.831788 27 C 13.039109 11.342125 10.982053 4.876596 3.509242 28 C 13.212420 11.691296 11.193834 5.074558 2.595220 29 C 12.178951 10.804409 10.209454 4.229186 3.510288 30 C 10.852781 9.431018 8.869490 2.845656 4.833025 31 C 14.570687 13.097421 12.564480 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562970 16.160919 33 H 2.150385 3.228120 2.128975 7.341934 14.525084 34 H 5.852838 4.200512 4.460013 4.096948 11.170402 35 H 7.452109 6.933207 6.600130 5.442123 10.772265 36 H 6.027941 4.878729 4.035734 2.571386 9.727511 37 H 10.054199 8.034317 8.076761 3.349824 7.731184 38 H 11.849561 9.953465 9.787618 4.091073 5.633147 39 H 13.949272 12.179286 11.880672 5.839043 3.491192 40 H 12.494391 11.279018 10.588660 4.862108 3.493131 41 H 10.075947 8.806486 8.150510 2.478996 5.649358 42 H 3.933458 3.307650 2.068635 4.962774 12.160873 43 H 4.155118 2.793259 2.085097 5.134218 12.484655 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537229 0.000000 14 C 4.056598 3.614561 1.517768 0.000000 15 C 4.658307 4.122785 2.692127 1.572099 0.000000 16 C 5.043878 5.040787 3.893800 2.590433 1.479085 17 C 5.771202 5.741012 4.991034 3.827763 2.451106 18 C 6.345635 5.883214 5.310168 4.373755 2.813112 19 C 5.827591 4.972178 4.517281 3.896144 2.435376 20 C 4.883510 3.909811 3.185585 2.686996 1.469433 21 C 5.477261 4.792696 2.598772 1.469024 1.584592 22 C 6.610915 6.176939 3.886065 2.620847 2.680475 23 C 8.506923 8.407935 6.088536 4.794255 4.887763 24 C 8.796817 8.380959 6.046676 4.835978 4.718629 25 C 10.195682 9.652199 7.329802 6.190552 5.946541 26 C 11.283949 10.869291 8.494513 7.334194 7.186340 27 C 12.574853 12.062250 9.703777 8.585244 8.353608 28 C 12.881640 12.172028 9.897538 8.852861 8.474896 29 C 11.949177 11.105973 8.924888 7.939424 7.460868 30 C 10.585373 9.802725 7.597346 6.570185 6.130797 31 C 14.277591 13.508676 11.258741 10.247889 9.829947 32 H 1.080213 3.136533 4.463221 4.873028 5.426486 33 H 3.150503 1.079563 2.876451 4.063527 4.430828 34 H 5.115682 5.456983 4.160557 2.759299 2.219281 35 H 7.404688 6.933290 6.349494 5.375713 3.807095 36 H 5.950307 4.890342 2.756750 2.177707 2.211852 37 H 9.280721 9.331929 7.031404 5.735405 5.865083 38 H 11.217492 10.981430 8.580649 7.388326 7.382917 39 H 13.427811 12.997900 10.609360 9.477105 9.302806 40 H 12.372930 11.386696 9.318687 8.419658 7.841555 41 H 9.908141 8.997572 6.901875 5.948622 5.402225 42 H 4.145739 2.666377 1.086333 2.176649 2.907517 43 H 3.904300 3.175109 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775085 2.382838 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639520 3.734477 4.059046 3.642740 2.644889 22 C 3.100379 4.137619 4.645966 4.582736 3.860397 23 C 4.748868 5.594369 6.315834 6.620378 6.126060 24 C 4.818071 5.539045 5.952729 6.136315 5.728113 25 C 6.054325 6.589535 6.809322 7.017330 6.771126 26 C 7.169472 7.705128 8.034744 8.338907 8.098545 27 C 8.358103 8.781995 8.976327 9.282932 9.144512 28 C 8.590119 8.895956 8.862592 9.090486 9.059088 29 C 7.693928 7.959092 7.776901 7.902416 7.901690 30 C 6.385732 6.755820 6.674158 6.776261 6.670660 31 C 9.946713 10.176273 10.057342 10.289228 10.331939 32 H 5.571624 6.224308 6.926053 6.563644 5.725617 33 H 5.521570 6.133492 6.029431 4.941134 3.929315 34 H 1.082038 2.111832 3.397737 3.856980 3.429581 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478729 4.387718 4.375355 3.699574 2.711154 37 H 5.577780 6.368246 7.177146 7.587412 7.136474 38 H 7.268684 7.894766 8.405318 8.762423 8.441844 39 H 9.242519 9.676356 9.941851 10.298914 10.152379 40 H 8.154106 8.316162 7.947337 7.997498 8.091979 41 H 5.794788 6.125700 5.889424 5.866664 5.780953 42 H 4.305709 5.247930 5.271402 4.269422 2.964863 43 H 4.680008 5.878806 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093610 4.721439 3.029356 2.508523 1.400482 27 C 7.279006 5.973964 4.410655 3.779734 2.421918 28 C 7.450537 6.309413 5.210182 4.270647 2.794868 29 C 6.490750 5.521080 4.950603 3.765181 2.421881 30 C 5.131190 4.136214 3.768394 2.486044 1.399935 31 C 8.828702 7.727473 6.621500 5.706019 4.230254 32 H 6.302770 7.324385 9.050048 9.460070 10.887574 33 H 5.009490 6.461465 8.796823 8.608594 9.784769 34 H 2.960629 3.076418 4.312617 4.685146 6.013845 35 H 4.893724 5.287772 6.708836 6.258283 6.924042 36 H 1.085133 2.128776 4.479196 3.910619 4.947724 37 H 4.931998 3.482963 1.080081 2.211013 2.943518 38 H 6.288634 4.840918 2.738263 2.738074 2.162428 39 H 8.220257 6.865738 5.072240 4.653622 3.404636 40 H 6.951532 6.156800 5.889983 4.632703 3.404676 41 H 4.481559 3.742409 4.034333 2.678142 2.147181 42 H 2.758273 4.153796 6.487364 6.216868 7.367778 43 H 3.078045 4.113087 6.091163 6.147135 7.433737 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918121 13.235192 13.610282 12.727642 11.354141 33 H 11.055604 12.180030 12.174865 11.039751 9.791885 34 H 6.984673 8.246279 8.652103 7.900086 6.573224 35 H 8.102938 8.923408 8.717401 7.641511 6.671410 36 H 6.251249 7.320109 7.320551 6.249410 4.962103 37 H 2.923497 4.253715 5.283557 5.303813 4.304211 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610078 9.730552 9.775251 8.706405 7.439635 43 H 8.502341 9.727572 10.008313 9.124565 7.809117 31 32 33 34 35 31 C 0.000000 32 H 15.019097 0.000000 33 H 13.463570 4.165985 0.000000 34 H 10.040090 5.510433 6.080534 0.000000 35 H 9.822297 7.950815 7.025816 4.190723 0.000000 36 H 8.638302 6.873438 4.873715 3.970082 5.143672 37 H 6.623481 9.745324 9.774924 5.015292 7.510475 38 H 4.583317 11.782590 11.261579 6.924088 8.544016 39 H 2.675138 14.051052 13.152248 9.050269 9.876292 40 H 2.676101 13.192917 11.226371 8.483457 7.734960 41 H 4.596810 10.721488 8.920101 6.136687 5.917803 42 H 11.083027 5.194895 2.573190 4.782276 6.256885 43 H 11.371369 4.811159 3.529797 4.757745 7.318236 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589670 2.280467 0.000000 39 H 8.309993 4.707677 2.454498 0.000000 40 H 6.579918 6.321482 4.956013 4.302101 0.000000 41 H 4.182887 4.775454 4.295504 4.955130 2.476303 42 H 2.492786 7.493912 8.823869 10.686075 8.984355 43 H 3.219979 6.969506 8.507372 10.579513 9.580624 41 42 43 41 H 0.000000 42 H 6.645216 0.000000 43 H 7.209390 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251286 0.0642730 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1503409681 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1162151986 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000004 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2319 1651. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2822 1262. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.77D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001705 -0.000000349 0.000000159 2 9 -0.000000156 -0.000002596 -0.000000204 3 9 -0.000001347 0.000001134 0.000000041 4 8 0.000001533 0.000000663 0.000000091 5 1 0.000001767 0.000000587 0.000000246 6 7 0.000000317 0.000002007 0.000000073 7 7 0.000001549 0.000001303 0.000000248 8 7 0.000000590 0.000001797 0.000000116 9 7 -0.000000085 0.000000066 -0.000000041 10 7 -0.000001800 -0.000001387 -0.000000198 11 6 0.000001163 0.000001310 0.000000292 12 6 -0.000000021 0.000002100 0.000000271 13 6 0.000000499 0.000001950 0.000000107 14 6 0.000000521 0.000000663 0.000000176 15 6 -0.000000262 0.000000331 -0.000000064 16 6 0.000000221 -0.000001000 0.000000087 17 6 -0.000000507 -0.000001597 -0.000000193 18 6 -0.000001540 -0.000001598 -0.000000294 19 6 -0.000001715 -0.000000413 -0.000000252 20 6 -0.000001347 0.000000054 -0.000000076 21 6 0.000000181 0.000000640 0.000000008 22 6 0.000000445 0.000000156 0.000000086 23 6 0.000001486 -0.000000705 0.000000079 24 6 0.000000495 -0.000000470 0.000000009 25 6 0.000000033 -0.000000656 -0.000000047 26 6 0.000000595 -0.000001005 -0.000000002 27 6 0.000000150 -0.000001105 -0.000000022 28 6 -0.000000933 -0.000001012 -0.000000094 29 6 -0.000001536 -0.000000723 -0.000000122 30 6 -0.000001009 -0.000000504 -0.000000122 31 6 -0.000001321 -0.000001324 -0.000000412 32 1 0.000001749 0.000001059 0.000000221 33 1 -0.000000705 0.000002531 0.000000116 34 1 0.000000904 -0.000001083 0.000000046 35 1 -0.000002032 -0.000002040 -0.000000427 36 1 -0.000000515 0.000001125 0.000000046 37 1 0.000002014 -0.000001070 0.000000098 38 1 0.000001385 -0.000001074 0.000000059 39 1 0.000000571 -0.000001436 -0.000000062 40 1 -0.000002272 -0.000000622 -0.000000271 41 1 -0.000001437 -0.000000254 -0.000000164 42 1 -0.000000308 0.000002161 0.000000127 43 1 0.000000975 0.000002385 0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002596 RMS 0.000001014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000408 RMS 0.000000082 Search for a local minimum. Step number 81 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 81 DE= 5.91D-12 DEPred=-3.83D-11 R=-1.54D-01 Trust test=-1.54D-01 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00170 0.00263 0.00332 0.00879 0.01100 Eigenvalues --- 0.01253 0.01536 0.01560 0.01599 0.01812 Eigenvalues --- 0.01877 0.01942 0.01983 0.02069 0.02100 Eigenvalues --- 0.02105 0.02145 0.02155 0.02163 0.02198 Eigenvalues --- 0.02213 0.02225 0.02233 0.02248 0.02390 Eigenvalues --- 0.02467 0.02536 0.02545 0.02606 0.02761 Eigenvalues --- 0.02899 0.03401 0.04919 0.05243 0.05521 Eigenvalues --- 0.05688 0.05937 0.06555 0.06814 0.07269 Eigenvalues --- 0.07639 0.08261 0.09163 0.10185 0.12276 Eigenvalues --- 0.12998 0.14830 0.15829 0.15887 0.15957 Eigenvalues --- 0.15999 0.16002 0.16009 0.16021 0.16120 Eigenvalues --- 0.16784 0.17743 0.19498 0.20636 0.20836 Eigenvalues --- 0.22031 0.22599 0.22856 0.22959 0.23856 Eigenvalues --- 0.23960 0.24413 0.24575 0.24685 0.24998 Eigenvalues --- 0.25061 0.25336 0.25531 0.26008 0.27931 Eigenvalues --- 0.29238 0.29760 0.30443 0.30782 0.32319 Eigenvalues --- 0.33194 0.33807 0.34336 0.34718 0.34969 Eigenvalues --- 0.35077 0.35171 0.35266 0.35356 0.35416 Eigenvalues --- 0.35428 0.35461 0.35608 0.35668 0.35774 Eigenvalues --- 0.35994 0.36149 0.36742 0.40622 0.41289 Eigenvalues --- 0.42270 0.42551 0.44172 0.45828 0.46596 Eigenvalues --- 0.46636 0.47849 0.48395 0.49048 0.50449 Eigenvalues --- 0.50708 0.51319 0.52141 0.52623 0.53377 Eigenvalues --- 0.55138 0.56576 0.56801 0.58392 0.61034 Eigenvalues --- 0.64542 0.68264 1.28383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.33718774D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.48412 0.51588 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 -0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 -0.00000 0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 -0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 -0.00000 0.00000 2.19177 R16 2.04131 0.00000 -0.00000 0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 0.00000 -0.00000 0.00000 2.86817 R19 2.05287 -0.00000 -0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 0.00000 -0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 -0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 -0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99445 R26 2.54456 0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 -0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 0.00000 0.00000 -0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 -0.00000 -0.00000 0.00000 -0.00000 2.04106 R36 2.78907 0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 0.00000 -0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 -0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 -0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 -0.00000 -0.00000 0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 -0.00000 0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 -0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 -0.00000 0.00000 -0.00000 2.71249 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R47 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 0.00000 -0.00000 0.00000 -0.00000 1.55395 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86583 A3 1.79405 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0.00000 2.11860 A59 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 -0.00000 0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 -0.00000 -0.00000 0.00000 0.00000 2.10765 A62 2.10217 0.00000 -0.00000 0.00000 0.00000 2.10217 A63 2.07330 -0.00000 0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 0.00000 -0.00000 0.00000 0.00000 2.08883 A65 2.09943 -0.00000 -0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A67 2.09649 0.00000 0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 -0.00000 -0.00000 0.00000 0.00000 2.09259 A69 2.09410 0.00000 -0.00000 -0.00000 -0.00000 2.09410 A70 2.08892 0.00000 -0.00000 0.00000 -0.00000 2.08892 A71 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A72 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09956 A73 2.10759 -0.00000 -0.00000 0.00000 0.00000 2.10759 A74 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A75 2.09622 0.00000 0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 -0.00000 -0.00000 0.00000 0.00000 3.14138 A77 3.14159 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0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.517887D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702818 5.253451 7.299968 2 9 0 -1.095072 8.018701 3.886547 3 9 0 3.921125 9.708298 4.018138 4 8 0 3.114605 5.637905 4.848991 5 1 0 3.291262 5.419319 3.912306 6 7 0 5.239025 7.464283 0.932095 7 7 0 4.373509 6.037476 2.444592 8 7 0 4.968095 7.082803 3.068172 9 7 0 2.058775 7.509282 8.470586 10 7 0 -0.511614 9.399480 15.388739 11 6 0 4.559920 6.315731 1.166714 12 6 0 5.473104 7.920360 2.151364 13 6 0 4.956311 7.167532 4.518580 14 6 0 3.554939 6.926159 5.049159 15 6 0 2.442615 8.032168 4.944368 16 6 0 1.083249 7.559934 4.602598 17 6 0 0.139082 8.436335 4.210678 18 6 0 0.379408 9.855942 4.369371 19 6 0 1.668162 10.259552 4.336052 20 6 0 2.682270 9.397531 4.456944 21 6 0 3.103844 7.548852 6.300877 22 6 0 2.322983 6.880699 7.361962 23 6 0 1.047526 5.474357 8.868850 24 6 0 1.335532 6.724886 9.341058 25 6 0 0.939866 7.282839 10.648900 26 6 0 0.403822 6.470889 11.656245 27 6 0 0.026646 7.010272 12.875427 28 6 0 0.187924 8.381316 13.106382 29 6 0 0.728960 9.202095 12.110914 30 6 0 1.100559 8.651695 10.894315 31 6 0 -0.198940 8.944576 14.368685 32 1 0 4.193125 5.666411 0.385237 33 1 0 5.989591 8.831755 2.412239 34 1 0 0.852072 6.506178 4.686046 35 1 0 -0.453379 10.488356 4.671718 36 1 0 3.744827 8.323877 6.708294 37 1 0 0.485804 4.683677 9.344106 38 1 0 0.287386 5.404425 11.498562 39 1 0 -0.386169 6.374523 13.650257 40 1 0 0.854469 10.263518 12.292092 41 1 0 1.520040 9.280999 10.118674 42 1 0 5.344794 8.140599 4.805532 43 1 0 5.602127 6.386960 4.928664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208285 0.000000 3 F 5.961288 5.294741 0.000000 4 O 2.854512 4.931112 4.231889 0.000000 5 H 3.745253 5.098762 4.336274 0.977940 0.000000 6 N 7.611987 7.011202 4.036846 4.815692 4.105766 7 N 5.596603 5.992483 4.019406 2.743288 1.925503 8 N 5.649483 6.189316 2.981913 2.948639 2.508288 9 N 2.566286 5.587456 5.303613 4.211031 5.163805 10 N 9.355292 11.599456 12.207994 11.763724 12.728396 11 C 6.848961 6.502040 4.477520 4.013420 3.154571 12 C 6.916327 6.794223 3.014997 4.248447 3.757200 13 C 4.688821 6.143548 2.788825 2.416777 2.489218 14 C 3.360721 4.916087 2.989547 1.376066 1.905919 15 C 3.717179 3.692478 2.419360 2.488607 2.934678 16 C 3.602712 2.338434 3.607022 2.807368 3.151834 17 C 4.703162 1.342615 3.994848 4.134295 4.373518 18 C 5.614511 2.404717 3.562152 5.050067 5.326484 19 C 5.817821 3.585935 2.341109 4.869797 5.122682 20 C 5.120108 4.061383 1.350515 3.804656 4.061241 21 C 2.868784 4.866275 3.246853 2.399959 3.205512 22 C 1.742523 5.005662 4.661602 2.913113 3.869538 23 C 1.714526 5.990639 7.050761 4.523145 5.441022 24 C 2.542846 6.110113 6.627180 4.952302 5.916142 25 C 3.989468 7.100132 7.664056 6.408919 7.374515 26 C 4.706028 8.062916 9.010711 7.374342 8.331369 27 C 6.081259 9.114556 10.044794 8.708763 9.670904 28 C 6.767044 9.315735 9.914325 9.180211 10.145697 29 C 6.299633 8.506922 8.714309 8.433877 9.385731 30 C 4.982982 7.370908 7.506918 7.048777 7.999743 31 C 8.198039 10.561037 11.166558 10.608404 11.573453 32 H 7.361091 6.764426 5.441397 4.592288 3.648921 33 H 7.420955 7.281970 2.761483 4.940038 4.601728 34 H 3.020875 2.591966 4.485394 2.428890 2.780213 35 H 6.241884 2.669730 4.491319 6.024020 6.347770 36 H 3.734621 5.610704 3.030617 3.326956 4.057059 37 H 2.446276 6.588361 8.087904 5.294073 6.157615 38 H 4.433332 8.166296 9.363980 7.229417 8.159336 39 H 6.778409 9.926524 11.065466 9.500543 10.452923 40 H 7.123326 8.915890 8.841434 9.050098 9.981234 41 H 4.919314 6.875435 6.569957 6.601843 7.521224 42 H 5.274640 6.506248 2.259314 3.352477 3.524231 43 H 4.702397 6.971446 3.832246 2.599077 2.703592 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181984 6.620937 6.150781 0.000000 10 N 15.678310 14.237922 13.681761 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410904 12 C 1.322655 2.200078 1.340549 7.194386 14.602491 13 C 3.609829 2.432717 1.452929 4.912317 12.370940 14 C 4.480618 2.871164 2.438413 3.779511 11.382490 15 C 4.923488 3.735776 3.286252 3.585380 10.939922 16 C 5.545468 4.219085 4.204063 3.989429 11.057503 17 C 6.140311 5.177254 5.143611 4.763555 11.238331 18 C 6.414887 5.851350 5.517197 5.014683 11.064753 19 C 5.670230 5.359332 4.752769 4.981057 11.298365 20 C 4.764347 4.266124 3.537181 4.479236 11.388812 21 C 5.778405 4.332117 3.760720 2.408604 9.954175 22 C 7.084283 5.394090 5.047187 1.301525 8.877406 23 C 9.193506 7.256057 7.183720 2.306980 7.768298 24 C 9.300249 7.567237 7.257598 1.376982 6.865846 25 C 10.626946 8.980618 8.586855 2.459326 5.390087 26 C 11.805652 10.039961 9.744846 3.737052 4.831788 27 C 13.039103 11.342128 10.982050 4.876596 3.509242 28 C 13.212412 11.691299 11.193830 5.074558 2.595220 29 C 12.178943 10.804412 10.209449 4.229186 3.510288 30 C 10.852773 9.431021 8.869486 2.845655 4.833025 31 C 14.570679 13.097424 12.564475 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562971 16.160923 33 H 2.150385 3.228120 2.128975 7.341922 14.525066 34 H 5.852817 4.200513 4.460006 4.096961 11.170429 35 H 7.452064 6.933200 6.600116 5.442169 10.772353 36 H 6.027936 4.878732 4.035733 2.571382 9.727504 37 H 10.054194 8.034321 8.076762 3.349824 7.731185 38 H 11.849556 9.953468 9.787618 4.091074 5.633147 39 H 13.949266 12.179288 11.880670 5.839043 3.491192 40 H 12.494382 11.279021 10.588653 4.862107 3.493131 41 H 10.075939 8.806490 8.150505 2.478994 5.649358 42 H 3.933459 3.307651 2.068636 4.962772 12.160863 43 H 4.155121 2.793252 2.085096 5.134215 12.484642 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056597 3.614555 1.517768 0.000000 15 C 4.658305 4.122770 2.692129 1.572101 0.000000 16 C 5.043865 5.040762 3.893796 2.590432 1.479084 17 C 5.771177 5.740975 4.991028 3.827762 2.451106 18 C 6.345611 5.883177 5.310165 4.373756 2.813112 19 C 5.827580 4.972149 4.517281 3.896146 2.435378 20 C 4.883510 3.909794 3.185586 2.686997 1.469433 21 C 5.477259 4.792689 2.598773 1.469024 1.584592 22 C 6.610913 6.176932 3.886066 2.620847 2.680476 23 C 8.506922 8.407930 6.088538 4.794256 4.887763 24 C 8.796817 8.380952 6.046674 4.835977 4.718634 25 C 10.195682 9.652191 7.329798 6.190551 5.946548 26 C 11.283948 10.869284 8.494512 7.334194 7.186345 27 C 12.574852 12.062242 9.703773 8.585243 8.353614 28 C 12.881640 12.172018 9.897531 8.852859 8.474905 29 C 11.949178 11.105961 8.924879 7.939422 7.460879 30 C 10.585373 9.802713 7.597339 6.570183 6.130807 31 C 14.277591 13.508665 11.258733 10.247887 9.829957 32 H 1.080213 3.136532 4.463221 4.873029 5.426487 33 H 3.150503 1.079563 2.876452 4.063517 4.430807 34 H 5.115672 5.456964 4.160554 2.759298 2.219280 35 H 7.404662 6.933253 6.349494 5.375716 3.807097 36 H 5.950305 4.890335 2.756751 2.177706 2.211851 37 H 9.280720 9.331924 7.031406 5.735406 5.865083 38 H 11.217491 10.981425 8.580650 7.388327 7.382920 39 H 13.427810 12.997893 10.609358 9.477105 9.302812 40 H 12.372931 11.386682 9.318676 8.419655 7.841567 41 H 9.908141 8.997560 6.901866 5.948619 5.402237 42 H 4.145740 2.666378 1.086333 2.176649 2.907520 43 H 3.904297 3.175115 1.092950 2.120433 3.562229 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448524 0.000000 19 C 2.775088 2.382840 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639522 3.734484 4.059055 3.642748 2.644887 22 C 3.100386 4.137634 4.645983 4.582747 3.860397 23 C 4.748875 5.594386 6.315852 6.620388 6.126059 24 C 4.818087 5.539075 5.952761 6.136334 5.728116 25 C 6.054347 6.589576 6.809366 7.017356 6.771131 26 C 7.169490 7.705163 8.034782 8.338930 8.098549 27 C 8.358124 8.782037 8.976373 9.282959 9.144518 28 C 8.590147 8.896008 8.862650 9.090521 9.059097 29 C 7.693960 7.959150 7.776965 7.902455 7.901701 30 C 6.385762 6.755873 6.674217 6.776297 6.670670 31 C 9.946743 10.176329 10.057403 10.289264 10.331948 32 H 5.571614 6.224287 6.926033 6.563636 5.725621 33 H 5.521539 6.133449 6.029384 4.941093 3.929287 34 H 1.082038 2.111832 3.397736 3.856982 3.429582 35 H 3.307818 2.185030 1.088529 2.160084 3.326909 36 H 3.478730 4.387725 4.375366 3.699582 2.711151 37 H 5.577786 6.368261 7.177161 7.587421 7.136473 38 H 7.268696 7.894791 8.405346 8.762440 8.441845 39 H 9.242539 9.676394 9.941893 10.298939 10.152384 40 H 8.154142 8.316226 7.947409 7.997542 8.091992 41 H 5.794821 6.125758 5.889490 5.866705 5.780964 42 H 4.305708 5.247928 5.271404 4.269426 2.964866 43 H 4.680005 5.878802 6.294716 5.551958 4.220382 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864038 3.588689 2.539837 1.475911 0.000000 26 C 6.093611 4.721439 3.029356 2.508523 1.400482 27 C 7.279006 5.973964 4.410656 3.779734 2.421918 28 C 7.450536 6.309412 5.210182 4.270647 2.794868 29 C 6.490748 5.521080 4.950604 3.765181 2.421881 30 C 5.131188 4.136214 3.768394 2.486044 1.399935 31 C 8.828701 7.727473 6.621501 5.706019 4.230254 32 H 6.302770 7.324385 9.050048 9.460071 10.887576 33 H 5.009479 6.461454 8.796815 8.608583 9.784756 34 H 2.960629 3.076423 4.312623 4.685159 6.013863 35 H 4.893739 5.287797 6.708862 6.258327 6.924102 36 H 1.085133 2.128775 4.479196 3.910616 4.947720 37 H 4.931998 3.482963 1.080081 2.211014 2.943519 38 H 6.288635 4.840919 2.738263 2.738074 2.162428 39 H 8.220257 6.865739 5.072241 4.653622 3.404636 40 H 6.951530 6.156799 5.889984 4.632703 3.404676 41 H 4.481556 3.742408 4.034334 2.678142 2.147181 42 H 2.758275 4.153796 6.487366 6.216866 7.367774 43 H 3.078048 4.113090 6.091166 6.147134 7.433732 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918121 13.235193 13.610285 12.727646 11.354145 33 H 11.055594 12.180017 12.174848 11.039732 9.791868 34 H 6.984687 8.246297 8.652127 7.900113 6.573249 35 H 8.102991 8.923472 8.717480 7.641599 6.671490 36 H 6.251247 7.320106 7.320545 6.249401 4.962095 37 H 2.923497 4.253715 5.283558 5.303814 4.304212 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392692 2.145006 1.083332 42 H 8.610076 9.730547 9.775243 8.706394 7.439626 43 H 8.502339 9.727566 10.008303 9.124552 7.809106 31 32 33 34 35 31 C 0.000000 32 H 15.019101 0.000000 33 H 13.463552 4.165985 0.000000 34 H 10.040115 5.510426 6.080510 0.000000 35 H 9.822381 7.950790 7.025769 4.190722 0.000000 36 H 8.638295 6.873438 4.873705 3.970082 5.143690 37 H 6.623483 9.745323 9.774917 5.015296 7.510498 38 H 4.583317 11.782589 11.261572 6.924096 8.544056 39 H 2.675138 14.051053 13.152237 9.050285 9.876351 40 H 2.676101 13.192923 11.226349 8.483487 7.735058 41 H 4.596810 10.721493 8.920081 6.136715 5.917891 42 H 11.083017 5.194896 2.573191 4.782275 6.256891 43 H 11.371357 4.811154 3.529808 4.757741 7.318240 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589671 2.280466 0.000000 39 H 8.309991 4.707678 2.454498 0.000000 40 H 6.579907 6.321484 4.956013 4.302101 0.000000 41 H 4.182876 4.775455 4.295504 4.955130 2.476302 42 H 2.492788 7.493914 8.823870 10.686071 8.984342 43 H 3.219984 6.969510 8.507374 10.579510 9.580607 41 42 43 41 H 0.000000 42 H 6.645204 0.000000 43 H 7.209376 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251278 0.0642729 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1498453058 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1157195467 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2902. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2312 1584. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2902. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1955 1832. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001790 -0.000000333 0.000000153 2 9 -0.000000103 -0.000002532 -0.000000152 3 9 -0.000001405 0.000001068 -0.000000181 4 8 0.000001581 0.000000561 0.000000169 5 1 0.000001745 0.000000612 0.000000205 6 7 0.000000473 0.000001735 0.000000306 7 7 0.000001134 0.000001384 0.000000158 8 7 0.000000558 0.000001830 0.000000312 9 7 -0.000000155 0.000000073 -0.000000092 10 7 -0.000001803 -0.000001436 -0.000000362 11 6 0.000001243 0.000001432 0.000000120 12 6 0.000000142 0.000002133 -0.000000013 13 6 0.000000503 0.000001935 0.000000245 14 6 0.000000383 0.000000701 0.000000065 15 6 0.000000019 0.000000229 0.000000038 16 6 0.000000074 -0.000000936 -0.000000137 17 6 -0.000000607 -0.000001808 -0.000000123 18 6 -0.000001444 -0.000001294 -0.000000174 19 6 -0.000001827 -0.000000664 -0.000000155 20 6 -0.000001278 0.000000317 -0.000000139 21 6 0.000000130 0.000000678 -0.000000018 22 6 0.000000482 0.000000162 0.000000090 23 6 0.000001475 -0.000000684 0.000000120 24 6 0.000000493 -0.000000500 0.000000042 25 6 0.000000058 -0.000000673 -0.000000028 26 6 0.000000626 -0.000000967 -0.000000051 27 6 0.000000124 -0.000001366 -0.000000120 28 6 -0.000000896 -0.000001089 -0.000000272 29 6 -0.000001433 -0.000000618 -0.000000359 30 6 -0.000001000 -0.000000538 -0.000000136 31 6 -0.000001452 -0.000001099 0.000000133 32 1 0.000001710 0.000001078 0.000000252 33 1 -0.000000628 0.000002488 0.000000143 34 1 0.000000907 -0.000001133 0.000000001 35 1 -0.000002020 -0.000002086 -0.000000268 36 1 -0.000000506 0.000001133 0.000000068 37 1 0.000002006 -0.000001062 0.000000105 38 1 0.000001397 -0.000001070 0.000000069 39 1 0.000000546 -0.000001431 -0.000000014 40 1 -0.000002300 -0.000000576 -0.000000237 41 1 -0.000001445 -0.000000261 -0.000000137 42 1 -0.000000285 0.000002217 0.000000128 43 1 0.000000990 0.000002390 0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002532 RMS 0.000001011 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 0.000000115 Search for a local minimum. Step number 82 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 82 DE= 2.46D-11 DEPred=-1.52D-11 R=-1.62D+00 Trust test=-1.62D+00 RLast= 7.84D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00170 0.00255 0.00469 0.00887 0.01097 Eigenvalues --- 0.01203 0.01529 0.01545 0.01588 0.01812 Eigenvalues --- 0.01877 0.01944 0.01972 0.02071 0.02099 Eigenvalues --- 0.02117 0.02146 0.02155 0.02163 0.02198 Eigenvalues --- 0.02213 0.02225 0.02237 0.02251 0.02367 Eigenvalues --- 0.02470 0.02540 0.02561 0.02601 0.02827 Eigenvalues --- 0.02871 0.03406 0.04879 0.05301 0.05454 Eigenvalues --- 0.05626 0.05953 0.06520 0.06796 0.07263 Eigenvalues --- 0.07623 0.08260 0.09095 0.10023 0.12133 Eigenvalues --- 0.13046 0.14603 0.15769 0.15863 0.15952 Eigenvalues --- 0.15998 0.16002 0.16009 0.16025 0.16118 Eigenvalues --- 0.16750 0.17737 0.19536 0.20538 0.20833 Eigenvalues --- 0.22012 0.22279 0.22816 0.22945 0.23812 Eigenvalues --- 0.24010 0.24444 0.24602 0.24650 0.24997 Eigenvalues --- 0.25034 0.25348 0.25582 0.26008 0.27991 Eigenvalues --- 0.29200 0.29714 0.30507 0.30756 0.32287 Eigenvalues --- 0.33150 0.33665 0.34307 0.34742 0.34958 Eigenvalues --- 0.35058 0.35171 0.35269 0.35356 0.35416 Eigenvalues --- 0.35421 0.35444 0.35628 0.35652 0.35775 Eigenvalues --- 0.35994 0.36141 0.36531 0.40526 0.41431 Eigenvalues --- 0.42268 0.42545 0.44337 0.45824 0.46529 Eigenvalues --- 0.46626 0.47861 0.48382 0.49024 0.50343 Eigenvalues --- 0.50498 0.51339 0.52165 0.52646 0.53327 Eigenvalues --- 0.55236 0.56548 0.56820 0.58396 0.61043 Eigenvalues --- 0.64568 0.68019 1.28250 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-3.32016537D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.62344 0.37656 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 -0.00000 0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60039 0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 -0.00000 -0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 0.00000 0.00000 2.49946 R9 2.55993 0.00000 -0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 -0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 -0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 -0.00000 0.00000 2.60212 R15 2.19177 -0.00000 -0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 -0.00000 0.00000 0.00000 2.86817 R19 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 -0.00000 0.00000 0.00000 2.97084 R22 2.77605 0.00000 0.00000 -0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 -0.00000 0.00000 2.79506 R24 2.77683 0.00000 0.00000 -0.00000 0.00000 2.77683 R25 2.99445 -0.00000 -0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 -0.00000 -0.00000 0.00000 -0.00000 2.54457 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73731 0.00000 0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 -0.00000 -0.00000 0.00000 -0.00000 2.55281 R30 2.05702 0.00000 -0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 -0.00000 0.00000 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0.00088 D110 3.14142 -0.00000 -0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000327 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-9.829850D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702902 5.253415 7.299996 2 9 0 -1.095071 8.018770 3.886657 3 9 0 3.921159 9.708281 4.018137 4 8 0 3.114594 5.637897 4.848976 5 1 0 3.291230 5.419320 3.912285 6 7 0 5.238991 7.464281 0.932067 7 7 0 4.373456 6.037482 2.444560 8 7 0 4.968076 7.082787 3.068143 9 7 0 2.058795 7.509271 8.470583 10 7 0 -0.511733 9.399510 15.388676 11 6 0 4.559859 6.315744 1.166683 12 6 0 5.473097 7.920340 2.151338 13 6 0 4.956316 7.167501 4.518552 14 6 0 3.554949 6.926142 5.049151 15 6 0 2.442642 8.032171 4.944393 16 6 0 1.083259 7.559962 4.602652 17 6 0 0.139098 8.436382 4.210760 18 6 0 0.379452 9.855983 4.369454 19 6 0 1.668212 10.259571 4.336107 20 6 0 2.682308 9.397533 4.456971 21 6 0 3.103887 7.548829 6.300884 22 6 0 2.323028 6.880678 7.361972 23 6 0 1.047595 5.474327 8.868871 24 6 0 1.335565 6.724870 9.341062 25 6 0 0.939871 7.282833 10.648891 26 6 0 0.403879 6.470877 11.656258 27 6 0 0.026672 7.010269 12.875426 28 6 0 0.187867 8.381329 13.106345 29 6 0 0.728851 9.202114 12.110854 30 6 0 1.100483 8.651705 10.894270 31 6 0 -0.199031 8.944599 14.368634 32 1 0 4.193037 5.666442 0.385204 33 1 0 5.989608 8.831720 2.412215 34 1 0 0.852066 6.506210 4.686102 35 1 0 -0.453317 10.488410 4.671823 36 1 0 3.744890 8.323840 6.708299 37 1 0 0.485886 4.683641 9.344134 38 1 0 0.287508 5.404401 11.498602 39 1 0 -0.386103 6.374516 13.650274 40 1 0 0.854295 10.263550 12.292004 41 1 0 1.519925 9.281014 10.118611 42 1 0 5.344817 8.140560 4.805507 43 1 0 5.602129 6.386917 4.928618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208331 0.000000 3 F 5.961300 5.294742 0.000000 4 O 2.854505 4.931114 4.231887 0.000000 5 H 3.745250 5.098768 4.336266 0.977940 0.000000 6 N 7.611989 7.011234 4.036837 4.815695 4.105769 7 N 5.596595 5.992490 4.019389 2.743286 1.925501 8 N 5.649473 6.189328 2.981903 2.948638 2.508288 9 N 2.566286 5.587382 5.303613 4.211032 5.163805 10 N 9.355291 11.599274 12.207990 11.763726 12.728393 11 C 6.848961 6.502060 4.477504 4.013421 3.154572 12 C 6.916324 6.794251 3.014994 4.248450 3.757203 13 C 4.688802 6.143552 2.788822 2.416777 2.489219 14 C 3.360714 4.916087 2.989548 1.376066 1.905919 15 C 3.717199 3.692478 2.419361 2.488609 2.934679 16 C 3.602746 2.338434 3.607022 2.807370 3.151839 17 C 4.703205 1.342615 3.994849 4.134297 4.373521 18 C 5.614555 2.404717 3.562152 5.050069 5.326485 19 C 5.817856 3.585935 2.341109 4.869798 5.122680 20 C 5.120131 4.061384 1.350515 3.804655 4.061238 21 C 2.868783 4.866270 3.246859 2.399961 3.205513 22 C 1.742523 5.005643 4.661608 2.913114 3.869538 23 C 1.714526 5.990631 7.050770 4.523140 5.441018 24 C 2.542847 6.110049 6.627183 4.952302 5.916140 25 C 3.989468 7.100027 7.664056 6.408919 7.374512 26 C 4.706028 8.062848 9.010712 7.374342 8.331368 27 C 6.081259 9.114458 10.044793 8.708764 9.670903 28 C 6.767043 9.315579 9.914322 9.180212 10.145694 29 C 6.299632 8.506727 8.714304 8.433878 9.385726 30 C 4.982981 7.370733 7.506914 7.048778 7.999738 31 C 8.198038 10.560865 11.166555 10.608406 11.573450 32 H 7.361095 6.764444 5.441378 4.592289 3.648921 33 H 7.420952 7.282002 2.761491 4.940042 4.601731 34 H 3.020903 2.591967 4.485395 2.428894 2.780224 35 H 6.241935 2.669730 4.491319 6.024023 6.347773 36 H 3.734613 5.610700 3.030630 3.326957 4.057060 37 H 2.446277 6.588365 8.087913 5.294068 6.157610 38 H 4.433332 8.166282 9.363982 7.229417 8.159337 39 H 6.778410 9.926450 11.065466 9.500544 10.452924 40 H 7.123324 8.915656 8.841428 9.050099 9.981228 41 H 4.919312 6.875224 6.569952 6.601843 7.521216 42 H 5.274621 6.506249 2.259315 3.352477 3.524232 43 H 4.702364 6.971450 3.832245 2.599077 2.703596 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181986 6.620935 6.150786 0.000000 10 N 15.678312 14.237923 13.681778 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811964 15.410897 12 C 1.322655 2.200077 1.340549 7.194393 14.602508 13 C 3.609829 2.432717 1.452929 4.912330 12.370975 14 C 4.480622 2.871161 2.438413 3.779512 11.382496 15 C 4.923498 3.735772 3.286254 3.585356 10.939880 16 C 5.545490 4.219088 4.204071 3.989377 11.057407 17 C 6.140335 5.177255 5.143620 4.763493 11.238194 18 C 6.414903 5.851345 5.517200 5.014630 11.064621 19 C 5.670238 5.359322 4.752767 4.981024 11.298281 20 C 4.764351 4.266114 3.537178 4.479217 11.388770 21 C 5.778409 4.332114 3.760719 2.408605 9.954180 22 C 7.084286 5.394087 5.047187 1.301525 8.877407 23 C 9.193508 7.256050 7.183715 2.306980 7.768296 24 C 9.300251 7.567233 7.257600 1.376982 6.865846 25 C 10.626948 8.980615 8.586861 2.459327 5.390087 26 C 11.805653 10.039958 9.744848 3.737049 4.831788 27 C 13.039104 11.342126 10.982056 4.876594 3.509241 28 C 13.212414 11.691298 11.193843 5.074559 2.595220 29 C 12.178945 10.804410 10.209466 4.229189 3.510289 30 C 10.852775 9.431019 8.869501 2.845659 4.833026 31 C 14.570681 13.097423 12.564491 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562965 16.160905 33 H 2.150385 3.228120 2.128975 7.341934 14.525094 34 H 5.852845 4.200524 4.460019 4.096904 11.170327 35 H 7.452081 6.933196 6.600119 5.442109 10.772189 36 H 6.027938 4.878729 4.035732 2.571397 9.727530 37 H 10.054195 8.034314 8.076756 3.349824 7.731180 38 H 11.849555 9.953464 9.787612 4.091068 5.633148 39 H 13.949267 12.179286 11.880672 5.839040 3.491191 40 H 12.494385 11.279021 10.588677 4.862112 3.493132 41 H 10.075940 8.806487 8.150525 2.479002 5.649359 42 H 3.933458 3.307650 2.068635 4.962786 12.160904 43 H 4.155118 2.793257 2.085096 5.134239 12.484704 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056598 3.614559 1.517768 0.000000 15 C 4.658307 4.122781 2.692128 1.572101 0.000000 16 C 5.043878 5.040782 3.893799 2.590432 1.479084 17 C 5.771190 5.740998 4.991031 3.827762 2.451106 18 C 6.345615 5.883194 5.310165 4.373756 2.813112 19 C 5.827576 4.972159 4.517279 3.896146 2.435378 20 C 4.883504 3.909801 3.185584 2.686997 1.469433 21 C 5.477259 4.792693 2.598771 1.469024 1.584592 22 C 6.610913 6.176936 3.886066 2.620847 2.680472 23 C 8.506920 8.407931 6.088532 4.794252 4.887765 24 C 8.796813 8.380957 6.046682 4.835977 4.718617 25 C 10.195677 9.652199 7.329815 6.190553 5.946521 26 C 11.283945 10.869288 8.494517 7.334192 7.186329 27 C 12.574849 12.062249 9.703786 8.585243 8.353591 28 C 12.881634 12.172032 9.897559 8.852863 8.474867 29 C 11.949169 11.105979 8.924918 7.939429 7.460831 30 C 10.585365 9.802730 7.597374 6.570189 6.130762 31 C 14.277584 13.508681 11.258765 10.247892 9.829917 32 H 1.080214 3.136533 4.463221 4.873028 5.426488 33 H 3.150503 1.079563 2.876451 4.063524 4.430821 34 H 5.115693 5.456988 4.160559 2.759298 2.219280 35 H 7.404666 6.933269 6.349493 5.375717 3.807097 36 H 5.950305 4.890338 2.756749 2.177707 2.211851 37 H 9.280717 9.331924 7.031397 5.735402 5.865088 38 H 11.217490 10.981422 8.580641 7.388321 7.382915 39 H 13.427808 12.997897 10.609364 9.477104 9.302794 40 H 12.372920 11.386706 9.318726 8.419664 7.841510 41 H 9.908130 8.997580 6.901912 5.948628 5.402180 42 H 4.145739 2.666377 1.086333 2.176649 2.907517 43 H 3.904299 3.175110 1.092950 2.120433 3.562228 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448524 0.000000 19 C 2.775087 2.382840 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639517 3.734480 4.059055 3.642751 2.644891 22 C 3.100371 4.137620 4.645976 4.582746 3.860398 23 C 4.748870 5.594384 6.315859 6.620399 6.126067 24 C 4.818046 5.539025 5.952723 6.136313 5.728105 25 C 6.054284 6.589494 6.809295 7.017313 6.771109 26 C 7.169450 7.705112 8.034740 8.338906 8.098536 27 C 8.358070 8.781963 8.976308 9.282920 9.144497 28 C 8.590062 8.895889 8.862538 9.090451 9.059061 29 C 7.693853 7.958998 7.776818 7.902361 7.901652 30 C 6.385660 6.755733 6.674084 6.776212 6.670626 31 C 9.946652 10.176198 10.057279 10.289186 10.331908 32 H 5.571625 6.224297 6.926033 6.563628 5.725612 33 H 5.521562 6.133476 6.029407 4.941111 3.929301 34 H 1.082038 2.111832 3.397736 3.856982 3.429583 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478727 4.387722 4.375367 3.699587 2.711158 37 H 5.577788 6.368269 7.177178 7.587439 7.136484 38 H 7.268686 7.894782 8.405343 8.762440 8.441845 39 H 9.242498 9.676340 9.941846 10.298911 10.152369 40 H 8.154015 8.316042 7.947225 7.997423 8.091932 41 H 5.794696 6.125585 5.889319 5.866594 5.780907 42 H 4.305708 5.247928 5.271401 4.269422 2.964863 43 H 4.680008 5.878804 6.294715 5.551957 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093608 4.721437 3.029358 2.508522 1.400482 27 C 7.279005 5.973962 4.410656 3.779734 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490755 5.521082 4.950601 3.765181 2.421881 30 C 5.131195 4.136216 3.768391 2.486044 1.399935 31 C 8.828705 7.727474 6.621499 5.706019 4.230254 32 H 6.302769 7.324384 9.050046 9.460064 10.887565 33 H 5.009485 6.461460 8.796817 8.608592 9.784770 34 H 2.960620 3.076399 4.312606 4.685107 6.013792 35 H 4.893739 5.287790 6.708873 6.258285 6.924019 36 H 1.085133 2.128778 4.479196 3.910625 4.947735 37 H 4.931998 3.482963 1.080081 2.211013 2.943517 38 H 6.288628 4.840914 2.738267 2.738073 2.162428 39 H 8.220254 6.865736 5.072242 4.653622 3.404636 40 H 6.951540 6.156803 5.889980 4.632703 3.404676 41 H 4.481567 3.742412 4.034329 2.678142 2.147181 42 H 2.758272 4.153796 6.487360 6.216875 7.367793 43 H 3.078046 4.113091 6.091157 6.147149 7.433763 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435387 2.454556 3.720984 32 H 11.918117 13.235185 13.610270 12.727625 11.354125 33 H 11.055600 12.180028 12.174871 11.039763 9.791895 34 H 6.984640 8.246234 8.652036 7.900001 6.573143 35 H 8.102943 8.923394 8.717343 7.641418 6.671329 36 H 6.251250 7.320114 7.320568 6.249437 4.962130 37 H 2.923501 4.253716 5.283554 5.303807 4.304205 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156988 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145007 1.083332 42 H 8.610081 9.730561 9.775276 8.706442 7.439669 43 H 8.502352 9.727592 10.008353 9.124620 7.809167 31 32 33 34 35 31 C 0.000000 32 H 15.019084 0.000000 33 H 13.463578 4.165985 0.000000 34 H 10.040018 5.510447 6.080535 0.000000 35 H 9.822227 7.950792 7.025791 4.190722 0.000000 36 H 8.638320 6.873437 4.873709 3.970074 5.143690 37 H 6.623478 9.745322 9.774918 5.015287 7.510521 38 H 4.583317 11.782591 11.261567 6.924079 8.544056 39 H 2.675138 14.051049 13.152244 9.050236 9.876296 40 H 2.676101 13.192896 11.226389 8.483358 7.734829 41 H 4.596811 10.721469 8.920117 6.136589 5.917684 42 H 11.083055 5.194896 2.573190 4.782276 6.256887 43 H 11.371415 4.811158 3.529800 4.757745 7.318239 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589660 2.280479 0.000000 39 H 8.309993 4.707681 2.454499 0.000000 40 H 6.579953 6.321475 4.956013 4.302101 0.000000 41 H 4.182928 4.775446 4.295504 4.955130 2.476303 42 H 2.492784 7.493906 8.823858 10.686078 8.984404 43 H 3.219980 6.969495 8.507363 10.579525 9.580692 41 42 43 41 H 0.000000 42 H 6.645262 0.000000 43 H 7.209454 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251301 0.0642733 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1513365464 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1172107527 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000015 0.000004 -0.000001 Rot= 1.000000 -0.000000 0.000001 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3456 1172. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2498 1753. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001685 -0.000000266 0.000000190 2 9 -0.000000072 -0.000002525 -0.000000172 3 9 -0.000001389 0.000001051 -0.000000096 4 8 0.000001447 0.000000578 0.000000115 5 1 0.000001751 0.000000708 0.000000310 6 7 0.000000489 0.000001830 0.000000278 7 7 0.000001325 0.000001278 0.000000180 8 7 0.000000716 0.000001794 0.000000174 9 7 0.000000115 0.000000092 0.000000052 10 7 -0.000001789 -0.000001348 -0.000000164 11 6 0.000001220 0.000001378 0.000000131 12 6 -0.000000146 0.000002325 -0.000000020 13 6 0.000000559 0.000001916 0.000000162 14 6 0.000000694 0.000000894 0.000000252 15 6 -0.000000296 0.000000035 -0.000000077 16 6 0.000000206 -0.000000961 -0.000000095 17 6 -0.000000656 -0.000001749 -0.000000232 18 6 -0.000001616 -0.000001359 -0.000000242 19 6 -0.000001757 -0.000000568 -0.000000196 20 6 -0.000001162 0.000000160 0.000000026 21 6 0.000000051 0.000000766 -0.000000010 22 6 0.000000493 0.000000168 -0.000000040 23 6 0.000001295 -0.000000781 0.000000115 24 6 0.000000510 -0.000000539 0.000000019 25 6 -0.000000010 -0.000000728 -0.000000091 26 6 0.000000524 -0.000001091 0.000000096 27 6 0.000000040 -0.000001330 -0.000000081 28 6 -0.000000906 -0.000000932 -0.000000073 29 6 -0.000001373 -0.000000652 -0.000000254 30 6 -0.000000997 -0.000000297 -0.000000059 31 6 -0.000001329 -0.000001396 -0.000000471 32 1 0.000001767 0.000001051 0.000000298 33 1 -0.000000653 0.000002427 0.000000139 34 1 0.000000944 -0.000001122 0.000000009 35 1 -0.000002036 -0.000002115 -0.000000308 36 1 -0.000000535 0.000001073 0.000000018 37 1 0.000002020 -0.000001022 0.000000101 38 1 0.000001344 -0.000001023 0.000000050 39 1 0.000000540 -0.000001426 -0.000000110 40 1 -0.000002209 -0.000000622 -0.000000259 41 1 -0.000001402 -0.000000275 -0.000000078 42 1 -0.000000269 0.000002141 0.000000148 43 1 0.000000868 0.000002462 0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002525 RMS 0.000001009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000059 Search for a local minimum. Step number 83 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 83 DE= 1.18D-11 DEPred=-9.83D-11 R=-1.20D-01 Trust test=-1.20D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00188 0.00192 0.00305 0.00919 0.01102 Eigenvalues --- 0.01251 0.01542 0.01568 0.01587 0.01812 Eigenvalues --- 0.01877 0.01955 0.01984 0.02073 0.02099 Eigenvalues --- 0.02111 0.02150 0.02156 0.02163 0.02198 Eigenvalues --- 0.02213 0.02226 0.02235 0.02254 0.02381 Eigenvalues --- 0.02462 0.02535 0.02554 0.02601 0.02768 Eigenvalues --- 0.02888 0.03396 0.04969 0.05301 0.05479 Eigenvalues --- 0.05722 0.05982 0.06544 0.06978 0.07293 Eigenvalues --- 0.07661 0.08269 0.09174 0.10226 0.12246 Eigenvalues --- 0.13021 0.14930 0.15802 0.15875 0.15966 Eigenvalues --- 0.16000 0.16002 0.16009 0.16029 0.16121 Eigenvalues --- 0.16842 0.17841 0.19529 0.20430 0.20853 Eigenvalues --- 0.22016 0.22597 0.22811 0.22950 0.23817 Eigenvalues --- 0.23985 0.24426 0.24619 0.24744 0.24993 Eigenvalues --- 0.25043 0.25365 0.25649 0.26007 0.27913 Eigenvalues --- 0.29028 0.30063 0.30421 0.30844 0.32313 Eigenvalues --- 0.33006 0.33340 0.34412 0.34747 0.34963 Eigenvalues --- 0.35086 0.35182 0.35266 0.35351 0.35412 Eigenvalues --- 0.35418 0.35448 0.35586 0.35666 0.35773 Eigenvalues --- 0.35995 0.36117 0.36587 0.40687 0.41400 Eigenvalues --- 0.42278 0.42544 0.43997 0.45829 0.46628 Eigenvalues --- 0.46749 0.47921 0.48437 0.49119 0.50557 Eigenvalues --- 0.50879 0.51314 0.52173 0.52630 0.53321 Eigenvalues --- 0.55118 0.56500 0.56815 0.58413 0.60979 Eigenvalues --- 0.64589 0.67527 1.28413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-5.36262723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.78341 0.21659 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 -0.00000 0.00000 0.00000 3.29289 R2 3.23998 0.00000 -0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 -0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 -0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 -0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 -0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 -0.00000 0.00000 0.00000 2.77605 R23 2.79506 0.00000 -0.00000 0.00000 0.00000 2.79507 R24 2.77683 -0.00000 -0.00000 0.00000 0.00000 2.77683 R25 2.99444 0.00000 0.00000 -0.00000 0.00000 2.99444 R26 2.54457 0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 0.00000 -0.00000 0.00000 -0.00000 2.04476 R28 2.73731 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 0.02164 D91 0.00882 0.00000 -0.00000 0.00000 0.00000 0.00882 D92 -3.12035 -0.00000 -0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 0.00000 -0.00000 0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 0.00000 0.00000 3.12459 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 -0.00000 0.00000 -0.00419 D105 0.00326 0.00000 -0.00000 0.00000 0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.577791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702876 5.253428 7.299984 2 9 0 -1.095082 8.018746 3.886650 3 9 0 3.921134 9.708283 4.018108 4 8 0 3.114602 5.637899 4.848980 5 1 0 3.291240 5.419321 3.912290 6 7 0 5.239020 7.464275 0.932073 7 7 0 4.373468 6.037486 2.444567 8 7 0 4.968085 7.082794 3.068149 9 7 0 2.058792 7.509275 8.470583 10 7 0 -0.511703 9.399503 15.388690 11 6 0 4.559883 6.315740 1.166690 12 6 0 5.473115 7.920340 2.151344 13 6 0 4.956315 7.167516 4.518558 14 6 0 3.554947 6.926149 5.049150 15 6 0 2.442633 8.032167 4.944382 16 6 0 1.083253 7.559949 4.602637 17 6 0 0.139085 8.436364 4.210752 18 6 0 0.379430 9.855967 4.369454 19 6 0 1.668188 10.259561 4.336103 20 6 0 2.682290 9.397530 4.456957 21 6 0 3.103874 7.548838 6.300879 22 6 0 2.323016 6.880686 7.361967 23 6 0 1.047574 5.474338 8.868862 24 6 0 1.335557 6.724876 9.341059 25 6 0 0.939871 7.282836 10.648891 26 6 0 0.403855 6.470883 11.656249 27 6 0 0.026655 7.010272 12.875420 28 6 0 0.187883 8.381327 13.106353 29 6 0 0.728892 9.202108 12.110873 30 6 0 1.100515 8.651702 10.894285 31 6 0 -0.199007 8.944593 14.368645 32 1 0 4.193067 5.666434 0.385212 33 1 0 5.989628 8.831720 2.412220 34 1 0 0.852069 6.506195 4.686080 35 1 0 -0.453342 10.488387 4.671834 36 1 0 3.744869 8.323855 6.708294 37 1 0 0.485860 4.683654 9.344122 38 1 0 0.287458 5.404412 11.498583 39 1 0 -0.386138 6.374522 13.650260 40 1 0 0.854361 10.263539 12.292033 41 1 0 1.519975 9.281008 10.118634 42 1 0 5.344807 8.140579 4.805510 43 1 0 5.602131 6.386938 4.928633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208302 0.000000 3 F 5.961301 5.294736 0.000000 4 O 2.854507 4.931120 4.231887 0.000000 5 H 3.745250 5.098773 4.336261 0.977940 0.000000 6 N 7.611994 7.011263 4.036832 4.815699 4.105773 7 N 5.596596 5.992498 4.019376 2.743285 1.925501 8 N 5.649478 6.189341 2.981900 2.948640 2.508291 9 N 2.566286 5.587390 5.303629 4.211032 5.163804 10 N 9.355290 11.599300 12.208010 11.763726 12.728393 11 C 6.848963 6.502079 4.477492 4.013423 3.154574 12 C 6.916330 6.794276 3.014996 4.248454 3.757207 13 C 4.688809 6.143558 2.788826 2.416777 2.489221 14 C 3.360717 4.916090 2.989550 1.376067 1.905918 15 C 3.717189 3.692479 2.419362 2.488607 2.934674 16 C 3.602729 2.338435 3.607018 2.807372 3.151836 17 C 4.703178 1.342615 3.994845 4.134301 4.373524 18 C 5.614525 2.404718 3.562151 5.050070 5.326488 19 C 5.817832 3.585933 2.341109 4.869796 5.122679 20 C 5.120121 4.061383 1.350514 3.804655 4.061235 21 C 2.868783 4.866266 3.246869 2.399961 3.205512 22 C 1.742523 5.005637 4.661617 2.913114 3.869537 23 C 1.714526 5.990611 7.050776 4.523141 5.441018 24 C 2.542846 6.110048 6.627196 4.952302 5.916139 25 C 3.989468 7.100036 7.664072 6.408919 7.374512 26 C 4.706027 8.062838 9.010727 7.374342 8.331367 27 C 6.081259 9.114456 10.044810 8.708764 9.670902 28 C 6.767043 9.315600 9.914342 9.180212 10.145694 29 C 6.299632 8.506766 8.714325 8.433877 9.385727 30 C 4.982981 7.370768 7.506934 7.048777 7.999739 31 C 8.198038 10.560889 11.166575 10.608405 11.573450 32 H 7.361094 6.764463 5.441363 4.592290 3.648922 33 H 7.420961 7.282031 2.761505 4.940047 4.601736 34 H 3.020892 2.591968 4.485389 2.428894 2.780216 35 H 6.241894 2.669732 4.491320 6.024021 6.347773 36 H 3.734616 5.610695 3.030645 3.326957 4.057060 37 H 2.446276 6.588339 8.087918 5.294069 6.157610 38 H 4.433332 8.166253 9.363995 7.229417 8.159336 39 H 6.778409 9.926437 11.065482 9.500543 10.452922 40 H 7.123324 8.915711 8.841450 9.050098 9.981229 41 H 4.919313 6.875278 6.569973 6.601843 7.521218 42 H 5.274628 6.506252 2.259324 3.352478 3.524234 43 H 4.702376 6.971455 3.832250 2.599078 2.703600 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181992 6.620933 6.150785 0.000000 10 N 15.678319 14.237920 13.681774 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410900 12 C 1.322655 2.200077 1.340549 7.194398 14.602510 13 C 3.609829 2.432718 1.452929 4.912325 12.370964 14 C 4.480625 2.871159 2.438414 3.779512 11.382495 15 C 4.923505 3.735766 3.286254 3.585365 10.939894 16 C 5.545502 4.219084 4.204075 3.989392 11.057431 17 C 6.140361 5.177261 5.143631 4.763499 11.238214 18 C 6.414936 5.851353 5.517214 5.014626 11.064630 19 C 5.670263 5.359325 4.752776 4.981021 11.298288 20 C 4.764363 4.266110 3.537181 4.479224 11.388783 21 C 5.778414 4.332112 3.760721 2.408605 9.954179 22 C 7.084291 5.394085 5.047188 1.301525 8.877407 23 C 9.193513 7.256051 7.183718 2.306980 7.768296 24 C 9.300257 7.567232 7.257600 1.376982 6.865846 25 C 10.626954 8.980613 8.586861 2.459327 5.390087 26 C 11.805659 10.039957 9.744849 3.737050 4.831788 27 C 13.039111 11.342125 10.982056 4.876595 3.509242 28 C 13.212421 11.691295 11.193840 5.074558 2.595220 29 C 12.178952 10.804408 10.209461 4.229188 3.510289 30 C 10.852781 9.431016 8.869497 2.845657 4.833025 31 C 14.570688 13.097421 12.564487 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562968 16.160910 33 H 2.150385 3.228120 2.128975 7.341940 14.525097 34 H 5.852848 4.200514 4.460018 4.096927 11.170361 35 H 7.452116 6.933205 6.600132 5.442097 10.772190 36 H 6.027943 4.878728 4.035734 2.571392 9.727522 37 H 10.054200 8.034315 8.076760 3.349824 7.731181 38 H 11.849562 9.953464 9.787617 4.091071 5.633147 39 H 13.949274 12.179285 11.880674 5.839042 3.491192 40 H 12.494391 11.279017 10.588669 4.862110 3.493132 41 H 10.075947 8.806484 8.150518 2.478999 5.649358 42 H 3.933458 3.307650 2.068635 4.962781 12.160892 43 H 4.155116 2.793262 2.085097 5.134228 12.484683 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537229 0.000000 14 C 4.056598 3.614564 1.517768 0.000000 15 C 4.658307 4.122789 2.692127 1.572099 0.000000 16 C 5.043881 5.040795 3.893801 2.590433 1.479085 17 C 5.771206 5.741022 4.991035 3.827763 2.451106 18 C 6.345636 5.883222 5.310168 4.373755 2.813112 19 C 5.827589 4.972183 4.517280 3.896143 2.435375 20 C 4.883507 3.909815 3.185585 2.686996 1.469433 21 C 5.477261 4.792699 2.598771 1.469024 1.584592 22 C 6.610914 6.176941 3.886066 2.620847 2.680473 23 C 8.506922 8.407936 6.088534 4.794254 4.887763 24 C 8.796816 8.380962 6.046679 4.835978 4.718623 25 C 10.195680 9.652203 7.329809 6.190553 5.946530 26 C 11.283948 10.869294 8.494517 7.334194 7.186333 27 C 12.574851 12.062254 9.703784 8.585244 8.353598 28 C 12.881637 12.172035 9.897550 8.852863 8.474880 29 C 11.949173 11.105981 8.924904 7.939427 7.460849 30 C 10.585369 9.802732 7.597361 6.570188 6.130779 31 C 14.277588 13.508683 11.258755 10.247891 9.829930 32 H 1.080213 3.136532 4.463222 4.873028 5.426485 33 H 3.150503 1.079563 2.876451 4.063530 4.430835 34 H 5.115688 5.456992 4.160559 2.759299 2.219281 35 H 7.404690 6.933298 6.349493 5.375712 3.807094 36 H 5.950306 4.890343 2.756749 2.177708 2.211852 37 H 9.280720 9.331930 7.031401 5.735404 5.865084 38 H 11.217492 10.981430 8.580647 7.388325 7.382915 39 H 13.427810 12.997903 10.609365 9.477106 9.302798 40 H 12.372925 11.386706 9.318707 8.419661 7.841532 41 H 9.908136 8.997580 6.901893 5.948625 5.402202 42 H 4.145739 2.666377 1.086333 2.176649 2.907516 43 H 3.904301 3.175106 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775085 2.382838 1.350888 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639518 3.734475 4.059045 3.642741 2.644890 22 C 3.100373 4.137613 4.645962 4.582734 3.860397 23 C 4.748865 5.594366 6.315834 6.620380 6.126062 24 C 4.818054 5.539024 5.952711 6.136304 5.728108 25 C 6.054300 6.589501 6.809290 7.017310 6.771116 26 C 7.169455 7.705104 8.034722 8.338894 8.098539 27 C 8.358079 8.781962 8.976296 9.282912 9.144502 28 C 8.590084 8.895905 8.862542 9.090454 9.059072 29 C 7.693885 7.959028 7.776838 7.902375 7.901669 30 C 6.385691 6.755762 6.674101 6.776224 6.670642 31 C 9.946675 10.176217 10.057286 10.289192 10.331921 32 H 5.571626 6.224311 6.926053 6.563640 5.725612 33 H 5.521580 6.133505 6.029442 4.941144 3.929322 34 H 1.082038 2.111833 3.397737 3.856980 3.429582 35 H 3.307818 2.185032 1.088529 2.160084 3.326909 36 H 3.478727 4.387716 4.375354 3.699575 2.711157 37 H 5.577780 6.368247 7.177149 7.587417 7.136478 38 H 7.268679 7.894759 8.405312 8.762420 8.441842 39 H 9.242501 9.676330 9.941826 10.298899 10.152372 40 H 8.154055 8.316086 7.947260 7.997447 8.091954 41 H 5.794738 6.125630 5.889354 5.866617 5.780929 42 H 4.305709 5.247930 5.271401 4.269421 2.964863 43 H 4.680009 5.878807 6.294716 5.551955 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539836 1.475911 0.000000 26 C 6.093610 4.721438 3.029357 2.508523 1.400482 27 C 7.279006 5.973963 4.410655 3.779734 2.421918 28 C 7.450539 6.309413 5.210181 4.270647 2.794868 29 C 6.490753 5.521081 4.950602 3.765181 2.421881 30 C 5.131192 4.136215 3.768392 2.486044 1.399935 31 C 8.828704 7.727474 6.621499 5.706019 4.230254 32 H 6.302769 7.324385 9.050047 9.460067 10.887569 33 H 5.009494 6.461468 8.796825 8.608599 9.784776 34 H 2.960626 3.076410 4.312611 4.685126 6.013817 35 H 4.893722 5.287767 6.708836 6.258262 6.924003 36 H 1.085133 2.128777 4.479196 3.910622 4.947731 37 H 4.931998 3.482963 1.080081 2.211013 2.943517 38 H 6.288632 4.840916 2.738265 2.738073 2.162428 39 H 8.220256 6.865737 5.072241 4.653622 3.404636 40 H 6.951536 6.156801 5.889982 4.632703 3.404676 41 H 4.481563 3.742410 4.034331 2.678142 2.147181 42 H 2.758272 4.153796 6.487363 6.216872 7.367787 43 H 3.078044 4.113088 6.091160 6.147142 7.433751 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918118 13.235188 13.610275 12.727632 11.354132 33 H 11.055608 12.180036 12.174875 11.039764 9.791897 34 H 6.984654 8.246253 8.652067 7.900042 6.573182 35 H 8.102911 8.923369 8.717338 7.641432 6.671340 36 H 6.251251 7.320113 7.320561 6.249424 4.962118 37 H 2.923498 4.253715 5.283555 5.303810 4.304208 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610082 9.730559 9.775266 8.706425 7.439653 43 H 8.502349 9.727585 10.008335 9.124593 7.809142 31 32 33 34 35 31 C 0.000000 32 H 15.019089 0.000000 33 H 13.463582 4.165985 0.000000 34 H 10.040050 5.510439 6.080545 0.000000 35 H 9.822227 7.950815 7.025828 4.190722 0.000000 36 H 8.638313 6.873437 4.873717 3.970079 5.143670 37 H 6.623479 9.745323 9.774926 5.015288 7.510479 38 H 4.583317 11.782591 11.261579 6.924081 8.544009 39 H 2.675138 14.051050 13.152253 9.050249 9.876261 40 H 2.676101 13.192905 11.226388 8.483405 7.734862 41 H 4.596811 10.721477 8.920116 6.136638 5.917717 42 H 11.083044 5.194895 2.573190 4.782277 6.256884 43 H 11.371395 4.811160 3.529794 4.757746 7.318236 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589666 2.280472 0.000000 39 H 8.309995 4.707679 2.454498 0.000000 40 H 6.579936 6.321479 4.956013 4.302101 0.000000 41 H 4.182907 4.775450 4.295504 4.955130 2.476303 42 H 2.492785 7.493910 8.823866 10.686079 8.984381 43 H 3.219978 6.969501 8.507370 10.579523 9.580659 41 42 43 41 H 0.000000 42 H 6.645239 0.000000 43 H 7.209421 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251296 0.0642732 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1510265441 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1169007579 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000003 -0.000011 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1313. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1874 1313. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2511 859. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001747 -0.000000330 0.000000146 2 9 -0.000000158 -0.000002569 -0.000000242 3 9 -0.000001538 0.000001081 0.000000059 4 8 0.000001527 0.000000564 0.000000118 5 1 0.000001755 0.000000628 0.000000264 6 7 0.000000383 0.000001958 0.000000075 7 7 0.000001560 0.000001491 0.000000258 8 7 0.000000577 0.000001789 0.000000114 9 7 -0.000000096 0.000000028 -0.000000053 10 7 -0.000001778 -0.000001409 -0.000000263 11 6 0.000001122 0.000001180 0.000000225 12 6 -0.000000069 0.000002106 0.000000433 13 6 0.000000547 0.000001905 -0.000000006 14 6 0.000000617 0.000000777 0.000000131 15 6 -0.000000334 0.000000310 -0.000000134 16 6 0.000000198 -0.000000952 0.000000027 17 6 -0.000000516 -0.000001757 -0.000000080 18 6 -0.000001605 -0.000001575 -0.000000230 19 6 -0.000001555 -0.000000422 -0.000000225 20 6 -0.000001154 0.000000114 -0.000000179 21 6 0.000000129 0.000000646 0.000000044 22 6 0.000000432 0.000000161 0.000000094 23 6 0.000001439 -0.000000706 0.000000085 24 6 0.000000523 -0.000000425 0.000000013 25 6 0.000000026 -0.000000661 -0.000000050 26 6 0.000000580 -0.000000990 -0.000000026 27 6 0.000000118 -0.000001256 -0.000000056 28 6 -0.000000897 -0.000001070 -0.000000187 29 6 -0.000001458 -0.000000655 -0.000000263 30 6 -0.000000998 -0.000000509 -0.000000124 31 6 -0.000001405 -0.000001211 -0.000000149 32 1 0.000001739 0.000001054 0.000000200 33 1 -0.000000678 0.000002524 0.000000111 34 1 0.000000910 -0.000001069 0.000000031 35 1 -0.000002073 -0.000002017 -0.000000382 36 1 -0.000000519 0.000001117 0.000000031 37 1 0.000002019 -0.000001068 0.000000112 38 1 0.000001405 -0.000001073 0.000000068 39 1 0.000000572 -0.000001432 -0.000000040 40 1 -0.000002281 -0.000000595 -0.000000252 41 1 -0.000001445 -0.000000262 -0.000000136 42 1 -0.000000309 0.000002167 0.000000142 43 1 0.000000943 0.000002411 0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002569 RMS 0.000001014 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 0.000000066 Search for a local minimum. Step number 84 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 84 DE= -4.68D-11 DEPred=-1.58D-11 R= 2.97D+00 Trust test= 2.97D+00 RLast= 8.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00184 0.00260 0.00306 0.00906 0.01104 Eigenvalues --- 0.01229 0.01538 0.01555 0.01589 0.01812 Eigenvalues --- 0.01877 0.01950 0.01977 0.02069 0.02099 Eigenvalues --- 0.02111 0.02148 0.02155 0.02163 0.02198 Eigenvalues --- 0.02213 0.02225 0.02236 0.02250 0.02387 Eigenvalues --- 0.02466 0.02539 0.02557 0.02608 0.02782 Eigenvalues --- 0.02886 0.03394 0.04922 0.05331 0.05483 Eigenvalues --- 0.05683 0.05937 0.06536 0.06851 0.07287 Eigenvalues --- 0.07651 0.08269 0.09171 0.10095 0.12218 Eigenvalues --- 0.13047 0.14729 0.15811 0.15870 0.15959 Eigenvalues --- 0.15999 0.16002 0.16009 0.16024 0.16121 Eigenvalues --- 0.16787 0.17752 0.19541 0.20428 0.20838 Eigenvalues --- 0.22025 0.22485 0.22853 0.22947 0.23841 Eigenvalues --- 0.23997 0.24428 0.24612 0.24695 0.24999 Eigenvalues --- 0.25045 0.25365 0.25681 0.26010 0.27939 Eigenvalues --- 0.29117 0.29889 0.30468 0.30795 0.32271 Eigenvalues --- 0.33228 0.33724 0.34363 0.34750 0.34959 Eigenvalues --- 0.35079 0.35173 0.35268 0.35356 0.35416 Eigenvalues --- 0.35425 0.35457 0.35615 0.35686 0.35776 Eigenvalues --- 0.35995 0.36156 0.36786 0.40617 0.41452 Eigenvalues --- 0.42275 0.42549 0.44273 0.45830 0.46620 Eigenvalues --- 0.46689 0.47838 0.48375 0.49092 0.50518 Eigenvalues --- 0.50820 0.51339 0.52100 0.52617 0.53363 Eigenvalues --- 0.55076 0.56487 0.56837 0.58407 0.61097 Eigenvalues --- 0.64618 0.68228 1.28412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-8.30673710D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83873590D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56015 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 0.00001 0.00001 2.97084 R22 2.77605 0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 -0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 0.00000 0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79148 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 -0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 -0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 0.00000 0.00000 -0.00000 -0.00000 1.55394 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86584 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 -0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94977 -0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 -0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 0.00000 0.00000 -0.00000 -0.00000 1.90511 A18 1.96091 0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 0.00000 0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 -0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 -0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 -0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A26 2.02757 0.00000 0.00000 -0.00000 -0.00000 2.02757 A27 2.16568 -0.00000 0.00000 -0.00000 -0.00000 2.16568 A28 1.94970 0.00000 0.00000 0.00000 0.00000 1.94971 A29 2.07594 -0.00000 0.00000 -0.00000 -0.00000 2.07594 A30 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A31 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A32 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A33 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A34 2.10872 0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07580 A36 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A37 2.03575 0.00000 0.00000 0.00000 0.00000 2.03576 A38 2.06335 0.00000 0.00000 -0.00000 -0.00000 2.06335 A39 2.16898 -0.00000 0.00000 -0.00000 -0.00000 2.16897 A40 2.12818 -0.00000 0.00000 -0.00001 -0.00001 2.12817 A41 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 A42 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A43 2.10084 0.00000 0.00000 0.00001 0.00001 2.10085 A44 2.19278 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2.10217 A63 2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 A64 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A65 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A66 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A67 2.09649 0.00000 0.00000 0.00000 0.00000 2.09649 A68 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A69 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 -0.00000 0.00000 -0.00000 -0.00000 2.08892 A71 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A72 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A73 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A74 2.07937 0.00000 0.00000 -0.00000 -0.00000 2.07937 A75 2.09622 -0.00000 0.00000 0.00000 0.00000 2.09622 A76 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A77 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D2 3.13356 -0.00000 0.00000 -0.00001 -0.00001 3.13355 D3 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00838 D4 3.12251 0.00000 0.00000 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-0.00001 -0.00001 -0.22674 D60 -2.56738 0.00000 0.00000 -0.00000 -0.00000 -2.56738 D61 2.28238 0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 0.00000 0.00000 0.00001 0.00001 -0.05826 D63 3.13135 -0.00000 0.00000 -0.00000 -0.00000 3.13134 D64 -0.20465 0.00000 0.00000 -0.00000 -0.00000 -0.20466 D65 -0.02725 -0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 0.00000 0.00000 -0.00001 -0.00001 -2.84013 D68 0.47926 -0.00000 0.00000 -0.00001 -0.00001 0.47925 D69 0.49219 -0.00000 0.00000 -0.00000 -0.00000 0.49219 D70 -2.47161 -0.00000 0.00000 -0.00001 -0.00001 -2.47162 D71 -0.25770 0.00000 0.00000 0.00000 0.00000 -0.25770 D72 2.69418 0.00000 0.00000 0.00001 0.00001 2.69418 D73 2.77575 0.00000 0.00000 0.00002 0.00002 2.77577 D74 -0.25340 0.00000 0.00000 0.00001 0.00001 -0.25339 D75 -0.06647 0.00000 0.00000 0.00004 0.00004 -0.06642 D76 3.05893 0.00000 0.00000 0.00004 0.00004 3.05896 D77 1.26685 0.00000 0.00000 0.00004 0.00004 1.26689 D78 -1.89095 0.00000 0.00000 0.00004 0.00004 -1.89091 D79 -2.68232 0.00000 0.00000 0.00004 0.00004 -2.68228 D80 0.44307 0.00000 0.00000 0.00003 0.00003 0.44310 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D83 -3.12163 -0.00000 0.00000 0.00000 0.00000 -3.12163 D84 0.00998 0.00000 0.00000 0.00000 0.00000 0.00999 D85 -2.95344 0.00000 0.00000 0.00003 0.00003 -2.95340 D86 0.18856 0.00000 0.00000 0.00003 0.00003 0.18859 D87 0.19855 0.00000 0.00000 0.00003 0.00003 0.19858 D88 -2.94264 0.00000 0.00000 0.00003 0.00003 -2.94260 D89 -3.13238 -0.00000 0.00000 -0.00000 -0.00000 -3.13238 D90 0.02164 0.00000 0.00000 0.00000 0.00000 0.02164 D91 0.00882 -0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12035 0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13578 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.549566D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702925 5.253404 7.300004 2 9 0 -1.095066 8.018794 3.886682 3 9 0 3.921176 9.708278 4.018151 4 8 0 3.114589 5.637896 4.848971 5 1 0 3.291223 5.419320 3.912280 6 7 0 5.238967 7.464282 0.932058 7 7 0 4.373448 6.037475 2.444553 8 7 0 4.968070 7.082780 3.068135 9 7 0 2.058800 7.509269 8.470583 10 7 0 -0.511766 9.399516 15.388660 11 6 0 4.559840 6.315742 1.166675 12 6 0 5.473081 7.920337 2.151329 13 6 0 4.956318 7.167490 4.518544 14 6 0 3.554953 6.926137 5.049150 15 6 0 2.442651 8.032175 4.944403 16 6 0 1.083264 7.559974 4.602668 17 6 0 0.139107 8.436399 4.210779 18 6 0 0.379470 9.855999 4.369469 19 6 0 1.668233 10.259581 4.336119 20 6 0 2.682324 9.397536 4.456983 21 6 0 3.103901 7.548822 6.300887 22 6 0 2.323041 6.880672 7.361975 23 6 0 1.047613 5.474319 8.868877 24 6 0 1.335574 6.724866 9.341063 25 6 0 0.939871 7.282831 10.648888 26 6 0 0.403900 6.470872 11.656264 27 6 0 0.026684 7.010265 12.875428 28 6 0 0.187850 8.381331 13.106335 29 6 0 0.728813 9.202120 12.110836 30 6 0 1.100453 8.651709 10.894255 31 6 0 -0.199057 8.944603 14.368620 32 1 0 4.193015 5.666441 0.385197 33 1 0 5.989592 8.831718 2.412205 34 1 0 0.852065 6.506224 4.686122 35 1 0 -0.453295 10.488432 4.671838 36 1 0 3.744912 8.323826 6.708302 37 1 0 0.485907 4.683632 9.344141 38 1 0 0.287555 5.404392 11.498618 39 1 0 -0.386073 6.374510 13.650283 40 1 0 0.854234 10.263560 12.291977 41 1 0 1.519880 9.281021 10.118590 42 1 0 5.344826 8.140546 4.805500 43 1 0 5.602129 6.386901 4.928604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208350 0.000000 3 F 5.961300 5.294745 0.000000 4 O 2.854503 4.931112 4.231886 0.000000 5 H 3.745250 5.098770 4.336268 0.977940 0.000000 6 N 7.611985 7.011224 4.036838 4.815691 4.105764 7 N 5.596594 5.992496 4.019397 2.743286 1.925500 8 N 5.649469 6.189326 2.981905 2.948637 2.508286 9 N 2.566286 5.587364 5.303606 4.211033 5.163805 10 N 9.355290 11.599230 12.207980 11.763727 12.728393 11 C 6.848959 6.502060 4.477511 4.013418 3.154569 12 C 6.916319 6.794240 3.014990 4.248446 3.757198 13 C 4.688796 6.143551 2.788820 2.416777 2.489217 14 C 3.360712 4.916086 2.989547 1.376066 1.905919 15 C 3.717206 3.692478 2.419360 2.488610 2.934683 16 C 3.602757 2.338434 3.607023 2.807370 3.151844 17 C 4.703222 1.342615 3.994850 4.134295 4.373523 18 C 5.614574 2.404717 3.562152 5.050068 5.326486 19 C 5.817871 3.585937 2.341109 4.869798 5.122682 20 C 5.120139 4.061384 1.350515 3.804655 4.061239 21 C 2.868782 4.866270 3.246856 2.399961 3.205513 22 C 1.742523 5.005641 4.661604 2.913114 3.869539 23 C 1.714526 5.990634 7.050767 4.523139 5.441017 24 C 2.542846 6.110035 6.627177 4.952301 5.916139 25 C 3.989467 7.100003 7.664049 6.408919 7.374512 26 C 4.706027 8.062839 9.010704 7.374342 8.331368 27 C 6.081258 9.114440 10.044785 8.708764 9.670903 28 C 6.767042 9.315542 9.914313 9.180213 10.145694 29 C 6.299631 8.506674 8.714294 8.433878 9.385726 30 C 4.982980 7.370684 7.506905 7.048778 7.999737 31 C 8.198037 10.560823 11.166545 10.608406 11.573450 32 H 7.361094 6.764448 5.441387 4.592287 3.648919 33 H 7.420945 7.281985 2.761479 4.940038 4.601726 34 H 3.020910 2.591967 4.485397 2.428894 2.780231 35 H 6.241960 2.669728 4.491319 6.024024 6.347775 36 H 3.734610 5.610702 3.030625 3.326957 4.057060 37 H 2.446277 6.588372 8.087912 5.294067 6.157609 38 H 4.433332 8.166291 9.363975 7.229415 8.159337 39 H 6.778409 9.926442 11.065459 9.500543 10.452923 40 H 7.123323 8.915589 8.841418 9.050100 9.981228 41 H 4.919312 6.875161 6.569942 6.601844 7.521216 42 H 5.274616 6.506247 2.259310 3.352477 3.524230 43 H 4.702354 6.971448 3.832242 2.599078 2.703593 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181983 6.620937 6.150788 0.000000 10 N 15.678310 14.237926 13.681784 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811963 15.410895 12 C 1.322655 2.200077 1.340549 7.194391 14.602510 13 C 3.609828 2.432717 1.452929 4.912335 12.370986 14 C 4.480620 2.871163 2.438413 3.779513 11.382498 15 C 4.923495 3.735780 3.286255 3.585348 10.939867 16 C 5.545485 4.219096 4.204072 3.989361 11.057379 17 C 6.140326 5.177261 5.143618 4.763478 11.238160 18 C 6.414890 5.851349 5.517197 5.014621 11.064594 19 C 5.670227 5.359327 4.752765 4.981019 11.298263 20 C 4.764346 4.266120 3.537178 4.479210 11.388756 21 C 5.778406 4.332116 3.760719 2.408606 9.954182 22 C 7.084283 5.394089 5.047187 1.301525 8.877407 23 C 9.193503 7.256050 7.183713 2.306980 7.768295 24 C 9.300247 7.567234 7.257600 1.376982 6.865846 25 C 10.626944 8.980616 8.586863 2.459327 5.390087 26 C 11.805648 10.039958 9.744847 3.737048 4.831788 27 C 13.039100 11.342127 10.982056 4.876594 3.509241 28 C 13.212411 11.691300 11.193847 5.074559 2.595220 29 C 12.178943 10.804414 10.209473 4.229191 3.510289 30 C 10.852772 9.431022 8.869507 2.845661 4.833026 31 C 14.570678 13.097426 12.564496 6.476492 1.159833 32 H 2.150652 2.100279 3.131275 8.562964 16.160900 33 H 2.150385 3.228120 2.128975 7.341930 14.525097 34 H 5.852845 4.200536 4.460022 4.096883 11.170294 35 H 7.452066 6.933200 6.600116 5.442105 10.772160 36 H 6.027936 4.878731 4.035732 2.571402 9.727539 37 H 10.054190 8.034313 8.076754 3.349824 7.731178 38 H 11.849550 9.953462 9.787607 4.091065 5.633148 39 H 13.949263 12.179286 11.880672 5.839039 3.491191 40 H 12.494383 11.279026 10.588686 4.862114 3.493132 41 H 10.075938 8.806491 8.150534 2.479006 5.649359 42 H 3.933459 3.307650 2.068636 4.962792 12.160918 43 H 4.155120 2.793253 2.085096 5.134247 12.484723 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056598 3.614556 1.517768 0.000000 15 C 4.658310 4.122775 2.692129 1.572103 0.000000 16 C 5.043881 5.040776 3.893799 2.590432 1.479084 17 C 5.771190 5.740987 4.991030 3.827762 2.451105 18 C 6.345613 5.883180 5.310164 4.373756 2.813112 19 C 5.827575 4.972146 4.517279 3.896149 2.435379 20 C 4.883507 3.909793 3.185584 2.686998 1.469433 21 C 5.477259 4.792689 2.598771 1.469023 1.584592 22 C 6.610912 6.176932 3.886067 2.620846 2.680470 23 C 8.506917 8.407926 6.088530 4.794251 4.887766 24 C 8.796811 8.380954 6.046685 4.835977 4.718612 25 C 10.195675 9.652198 7.329820 6.190553 5.946513 26 C 11.283943 10.869284 8.494518 7.334191 7.186324 27 C 12.574846 12.062246 9.703789 8.585243 8.353584 28 C 12.881632 12.172032 9.897568 8.852864 8.474856 29 C 11.949167 11.105982 8.924932 7.939431 7.460816 30 C 10.585363 9.802731 7.597387 6.570192 6.130747 31 C 14.277582 13.508682 11.258775 10.247893 9.829904 32 H 1.080214 3.136533 4.463221 4.873029 5.426493 33 H 3.150503 1.079563 2.876452 4.063519 4.430811 34 H 5.115700 5.456985 4.160559 2.759297 2.219279 35 H 7.404662 6.933254 6.349494 5.375719 3.807098 36 H 5.950305 4.890335 2.756748 2.177707 2.211851 37 H 9.280714 9.331919 7.031395 5.735400 5.865090 38 H 11.217487 10.981415 8.580635 7.388317 7.382914 39 H 13.427806 12.997893 10.609365 9.477102 9.302789 40 H 12.372919 11.386711 9.318745 8.419669 7.841492 41 H 9.908129 8.997584 6.901930 5.948632 5.402161 42 H 4.145740 2.666378 1.086333 2.176649 2.907517 43 H 3.904297 3.175113 1.092950 2.120433 3.562229 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448524 0.000000 19 C 2.775089 2.382841 1.350889 0.000000 20 C 2.440256 2.729899 2.349676 1.336454 0.000000 21 C 2.639516 3.734481 4.059059 3.642756 2.644892 22 C 3.100366 4.137619 4.645979 4.582750 3.860397 23 C 4.748869 5.594388 6.315869 6.620407 6.126069 24 C 4.818033 5.539015 5.952719 6.136313 5.728101 25 C 6.054266 6.589476 6.809283 7.017307 6.771101 26 C 7.169441 7.705106 8.034740 8.338907 8.098532 27 C 8.358056 8.781950 8.976302 9.282916 9.144491 28 C 8.590037 8.895860 8.862516 9.090437 9.059049 29 C 7.693820 7.958956 7.776783 7.902338 7.901636 30 C 6.385628 6.755694 6.674051 6.776192 6.670611 31 C 9.946625 10.176167 10.057254 10.289170 10.331895 32 H 5.571632 6.224300 6.926034 6.563630 5.725617 33 H 5.521550 6.133459 6.029386 4.941091 3.929286 34 H 1.082038 2.111833 3.397736 3.856984 3.429583 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478726 4.387725 4.375373 3.699594 2.711160 37 H 5.577790 6.368276 7.177191 7.587449 7.136487 38 H 7.268687 7.894790 8.405356 8.762450 8.441845 39 H 9.242489 9.676334 9.941847 10.298913 10.152365 40 H 8.153975 8.315990 7.947178 7.997392 8.091912 41 H 5.794655 6.125533 5.889272 5.866563 5.780887 42 H 4.305707 5.247926 5.271400 4.269422 2.964862 43 H 4.680007 5.878803 6.294715 5.551957 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889274 2.423901 0.000000 24 C 3.612279 2.217240 1.367388 0.000000 25 C 4.864040 3.588688 2.539836 1.475911 0.000000 26 C 6.093607 4.721435 3.029358 2.508522 1.400482 27 C 7.279004 5.973961 4.410656 3.779733 2.421918 28 C 7.450541 6.309413 5.210179 4.270647 2.794868 29 C 6.490758 5.521083 4.950599 3.765181 2.421881 30 C 5.131198 4.136217 3.768389 2.486044 1.399935 31 C 8.828706 7.727474 6.621498 5.706019 4.230254 32 H 6.302770 7.324384 9.050043 9.460062 10.887562 33 H 5.009479 6.461455 8.796812 8.608588 9.784768 34 H 2.960616 3.076389 4.312598 4.685089 6.013768 35 H 4.893746 5.287798 6.708889 6.258286 6.924010 36 H 1.085133 2.128779 4.479196 3.910628 4.947741 37 H 4.931998 3.482962 1.080081 2.211013 2.943516 38 H 6.288624 4.840911 2.738269 2.738072 2.162428 39 H 8.220253 6.865735 5.072243 4.653622 3.404636 40 H 6.951544 6.156804 5.889978 4.632703 3.404676 41 H 4.481573 3.742415 4.034327 2.678142 2.147181 42 H 2.758271 4.153797 6.487359 6.216879 7.367800 43 H 3.078045 4.113091 6.091154 6.147154 7.433773 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435387 2.454557 3.720984 32 H 11.918114 13.235183 13.610266 12.727621 11.354121 33 H 11.055595 12.180025 12.174871 11.039766 9.791898 34 H 6.984624 8.246214 8.652005 7.899963 6.573106 35 H 8.102949 8.923392 8.717321 7.641379 6.671294 36 H 6.251250 7.320116 7.320576 6.249450 4.962144 37 H 2.923502 4.253716 5.283552 5.303804 4.304202 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145007 1.083332 42 H 8.610082 9.730565 9.775287 8.706459 7.439685 43 H 8.502354 9.727599 10.008369 9.124643 7.809189 31 32 33 34 35 31 C 0.000000 32 H 15.019080 0.000000 33 H 13.463580 4.165985 0.000000 34 H 10.039986 5.510457 6.080527 0.000000 35 H 9.822201 7.950791 7.025769 4.190722 0.000000 36 H 8.638329 6.873438 4.873704 3.970070 5.143700 37 H 6.623476 9.745319 9.774912 5.015282 7.510541 38 H 4.583317 11.782589 11.261558 6.924074 8.544077 39 H 2.675138 14.051047 13.152239 9.050222 9.876303 40 H 2.676101 13.192891 11.226396 8.483314 7.734774 41 H 4.596811 10.721464 8.920122 6.136545 5.917633 42 H 11.083068 5.194896 2.573190 4.782276 6.256887 43 H 11.371433 4.811155 3.529806 4.757746 7.318240 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589654 2.280484 0.000000 39 H 8.309992 4.707682 2.454499 0.000000 40 H 6.579971 6.321471 4.956013 4.302101 0.000000 41 H 4.182948 4.775443 4.295504 4.955130 2.476303 42 H 2.492784 7.493904 8.823851 10.686078 8.984427 43 H 3.219978 6.969491 8.507355 10.579527 9.580723 41 42 43 41 H 0.000000 42 H 6.645286 0.000000 43 H 7.209483 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251307 0.0642734 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1517733093 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1176475063 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000007 0.000019 -0.000012 Rot= 1.000000 -0.000000 0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2171. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 1225 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2359 1842. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 4 cycles NFock= 4 Conv=0.94D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001652 -0.000000234 0.000000160 2 9 -0.000000099 -0.000002540 -0.000000170 3 9 -0.000001150 0.000001143 -0.000000185 4 8 0.000001465 0.000000559 0.000000178 5 1 0.000001744 0.000000656 0.000000225 6 7 0.000000497 0.000001779 0.000000365 7 7 0.000001207 0.000001213 0.000000145 8 7 0.000000713 0.000001810 0.000000231 9 7 0.000000152 0.000000063 0.000000069 10 7 -0.000001764 -0.000001378 -0.000000221 11 6 0.000001267 0.000001418 0.000000067 12 6 -0.000000060 0.000002373 -0.000000126 13 6 0.000000452 0.000001874 0.000000314 14 6 0.000000639 0.000001217 0.000000241 15 6 -0.000000229 -0.000000431 0.000000010 16 6 0.000000183 -0.000000949 -0.000000123 17 6 -0.000000497 -0.000001666 -0.000000267 18 6 -0.000001471 -0.000001195 -0.000000233 19 6 -0.000002251 -0.000000667 -0.000000165 20 6 -0.000001235 0.000000181 0.000000097 21 6 -0.000000035 0.000000785 -0.000000079 22 6 0.000000594 0.000000172 -0.000000035 23 6 0.000001296 -0.000000824 0.000000143 24 6 0.000000512 -0.000000505 -0.000000003 25 6 -0.000000001 -0.000000767 -0.000000050 26 6 0.000000509 -0.000001068 0.000000089 27 6 0.000000065 -0.000001375 -0.000000146 28 6 -0.000000895 -0.000000908 -0.000000089 29 6 -0.000001357 -0.000000671 -0.000000267 30 6 -0.000000979 -0.000000284 -0.000000054 31 6 -0.000001379 -0.000001329 -0.000000340 32 1 0.000001770 0.000001055 0.000000307 33 1 -0.000000655 0.000002416 0.000000121 34 1 0.000000950 -0.000001082 -0.000000014 35 1 -0.000001936 -0.000002183 -0.000000306 36 1 -0.000000574 0.000001117 0.000000038 37 1 0.000002004 -0.000001028 0.000000102 38 1 0.000001316 -0.000001010 0.000000037 39 1 0.000000505 -0.000001424 -0.000000088 40 1 -0.000002197 -0.000000622 -0.000000240 41 1 -0.000001389 -0.000000277 -0.000000093 42 1 -0.000000249 0.000002141 0.000000126 43 1 0.000000911 0.000002444 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002540 RMS 0.000001011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000087 Search for a local minimum. Step number 85 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 85 DE= 3.96D-11 DEPred=-3.55D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00172 0.00185 0.00306 0.00913 0.01107 Eigenvalues --- 0.01233 0.01539 0.01566 0.01588 0.01811 Eigenvalues --- 0.01878 0.01964 0.01992 0.02072 0.02099 Eigenvalues --- 0.02113 0.02151 0.02157 0.02163 0.02198 Eigenvalues --- 0.02213 0.02226 0.02234 0.02256 0.02379 Eigenvalues --- 0.02462 0.02539 0.02557 0.02606 0.02773 Eigenvalues --- 0.02872 0.03396 0.04991 0.05358 0.05497 Eigenvalues --- 0.05751 0.06007 0.06558 0.06969 0.07307 Eigenvalues --- 0.07665 0.08276 0.09176 0.10141 0.12169 Eigenvalues --- 0.13058 0.14933 0.15802 0.15872 0.15964 Eigenvalues --- 0.15999 0.16002 0.16009 0.16032 0.16123 Eigenvalues --- 0.16811 0.17835 0.19564 0.20358 0.20845 Eigenvalues --- 0.22018 0.22554 0.22812 0.22947 0.23823 Eigenvalues --- 0.24007 0.24435 0.24627 0.24780 0.24990 Eigenvalues --- 0.25049 0.25390 0.25664 0.26012 0.27945 Eigenvalues --- 0.29127 0.30137 0.30589 0.30921 0.32329 Eigenvalues --- 0.33193 0.33733 0.34406 0.34786 0.34973 Eigenvalues --- 0.35077 0.35170 0.35270 0.35352 0.35415 Eigenvalues --- 0.35421 0.35448 0.35621 0.35670 0.35775 Eigenvalues --- 0.35996 0.36153 0.36706 0.40668 0.41531 Eigenvalues --- 0.42279 0.42548 0.44375 0.45829 0.46625 Eigenvalues --- 0.46796 0.47945 0.48515 0.49195 0.50576 Eigenvalues --- 0.50905 0.51423 0.52147 0.52678 0.53398 Eigenvalues --- 0.55082 0.56538 0.56851 0.58537 0.61172 Eigenvalues --- 0.64620 0.68287 1.28395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.44775496D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.41385 0.58615 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 -0.00000 0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 -0.00000 0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 0.00000 2.60039 R7 2.56015 -0.00000 -0.00000 0.00000 -0.00000 2.56015 R8 2.49946 -0.00000 -0.00000 0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 0.00000 0.00000 -0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 -0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 -0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 -0.00000 0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 0.00000 -0.00000 0.00000 2.77605 R23 2.79506 -0.00000 0.00000 -0.00000 0.00000 2.79506 R24 2.77683 0.00000 0.00000 -0.00000 0.00000 2.77683 R25 2.99444 -0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54457 0.00000 -0.00000 0.00000 -0.00000 2.54457 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73731 -0.00000 0.00000 -0.00000 0.00000 2.73731 R29 2.55281 -0.00000 -0.00000 0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 -0.00000 0.00000 -0.00000 2.05702 R31 2.52553 0.00000 -0.00000 0.00000 -0.00000 2.52553 R32 2.79148 -0.00000 -0.00000 0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 -0.00000 -0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 -0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 -0.00000 -0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 0.00000 -0.00000 0.00000 0.00000 2.64383 R44 2.71249 -0.00000 -0.00000 0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 -0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 -0.00000 -0.00000 -0.00000 -0.00000 2.04720 A1 1.55394 0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86584 -0.00000 -0.00000 0.00000 -0.00000 1.86583 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-0.00183 D109 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.754117D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702885 5.253423 7.299990 2 9 0 -1.095070 8.018760 3.886636 3 9 0 3.921155 9.708284 4.018139 4 8 0 3.114595 5.637900 4.848979 5 1 0 3.291238 5.419319 3.912290 6 7 0 5.238992 7.464280 0.932071 7 7 0 4.373469 6.037477 2.444568 8 7 0 4.968080 7.082788 3.068148 9 7 0 2.058792 7.509274 8.470584 10 7 0 -0.511712 9.399502 15.388688 11 6 0 4.559870 6.315737 1.166690 12 6 0 5.473093 7.920343 2.151341 13 6 0 4.956316 7.167506 4.518557 14 6 0 3.554948 6.926146 5.049153 15 6 0 2.442638 8.032172 4.944388 16 6 0 1.083258 7.559958 4.602642 17 6 0 0.139096 8.436376 4.210744 18 6 0 0.379446 9.855978 4.369438 19 6 0 1.668206 10.259570 4.336096 20 6 0 2.682303 9.397534 4.456966 21 6 0 3.103880 7.548834 6.300882 22 6 0 2.323019 6.880684 7.361970 23 6 0 1.047581 5.474334 8.868866 24 6 0 1.335559 6.724874 9.341061 25 6 0 0.939870 7.282834 10.648892 26 6 0 0.403872 6.470878 11.656256 27 6 0 0.026670 7.010267 12.875427 28 6 0 0.187877 8.381325 13.106352 29 6 0 0.728868 9.202111 12.110865 30 6 0 1.100493 8.651704 10.894278 31 6 0 -0.199015 8.944592 14.368644 32 1 0 4.193054 5.666430 0.385212 33 1 0 5.989598 8.831728 2.412217 34 1 0 0.852068 6.506206 4.686092 35 1 0 -0.453327 10.488403 4.671801 36 1 0 3.744880 8.323847 6.708298 37 1 0 0.485869 4.683650 9.344127 38 1 0 0.287493 5.404404 11.498596 39 1 0 -0.386109 6.374514 13.650272 40 1 0 0.854320 10.263545 12.292020 41 1 0 1.519939 9.281013 10.118622 42 1 0 5.344814 8.140566 4.805511 43 1 0 5.602128 6.386924 4.928627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208323 0.000000 3 F 5.961297 5.294742 0.000000 4 O 2.854506 4.931114 4.231887 0.000000 5 H 3.745250 5.098769 4.336268 0.977940 0.000000 6 N 7.611986 7.011223 4.036838 4.815692 4.105766 7 N 5.596596 5.992493 4.019396 2.743286 1.925501 8 N 5.649474 6.189326 2.981906 2.948638 2.508287 9 N 2.566286 5.587396 5.303613 4.211031 5.163805 10 N 9.355290 11.599308 12.207992 11.763725 12.728393 11 C 6.848959 6.502057 4.477510 4.013419 3.154570 12 C 6.916322 6.794240 3.014992 4.248448 3.757200 13 C 4.688805 6.143552 2.788822 2.416777 2.489218 14 C 3.360715 4.916087 2.989547 1.376066 1.905919 15 C 3.717195 3.692478 2.419360 2.488608 2.934680 16 C 3.602739 2.338434 3.607022 2.807369 3.151840 17 C 4.703197 1.342615 3.994849 4.134296 4.373522 18 C 5.614547 2.404717 3.562152 5.050068 5.326486 19 C 5.817850 3.585936 2.341109 4.869797 5.122682 20 C 5.120127 4.061384 1.350515 3.804655 4.061239 21 C 2.868783 4.866271 3.246857 2.399960 3.205512 22 C 1.742523 5.005646 4.661606 2.913113 3.869538 23 C 1.714526 5.990632 7.050768 4.523140 5.441018 24 C 2.542846 6.110061 6.627182 4.952301 5.916139 25 C 3.989467 7.100048 7.664056 6.408918 7.374512 26 C 4.706027 8.062863 9.010711 7.374341 8.331367 27 C 6.081258 9.114479 10.044793 8.708763 9.670902 28 C 6.767043 9.315609 9.914324 9.180211 10.145694 29 C 6.299632 8.506762 8.714306 8.433877 9.385728 30 C 4.982981 7.370764 7.506916 7.048778 7.999739 31 C 8.198038 10.560898 11.166556 10.608404 11.573450 32 H 7.361091 6.764443 5.441385 4.592287 3.648920 33 H 7.420950 7.281988 2.761484 4.940040 4.601728 34 H 3.020897 2.591967 4.485394 2.428893 2.780224 35 H 6.241926 2.669729 4.491319 6.024022 6.347774 36 H 3.734614 5.610701 3.030627 3.326956 4.057060 37 H 2.446277 6.588364 8.087911 5.294068 6.157610 38 H 4.433331 8.166289 9.363981 7.229415 8.159335 39 H 6.778409 9.926468 11.065466 9.500542 10.452922 40 H 7.123324 8.915697 8.841431 9.050099 9.981230 41 H 4.919313 6.875260 6.569954 6.601844 7.521219 42 H 5.274625 6.506249 2.259315 3.352478 3.524231 43 H 4.702370 6.971449 3.832244 2.599077 2.703593 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181985 6.620936 6.150785 0.000000 10 N 15.678312 14.237924 13.681776 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811964 15.410898 12 C 1.322655 2.200077 1.340549 7.194391 14.602505 13 C 3.609829 2.432717 1.452929 4.912328 12.370969 14 C 4.480620 2.871162 2.438413 3.779512 11.382496 15 C 4.923494 3.735776 3.286254 3.585361 10.939889 16 C 5.545482 4.219090 4.204070 3.989387 11.057425 17 C 6.140326 5.177259 5.143618 4.763505 11.238220 18 C 6.414897 5.851350 5.517200 5.014641 11.064647 19 C 5.670234 5.359329 4.752768 4.981031 11.298299 20 C 4.764349 4.266120 3.537180 4.479220 11.388779 21 C 5.778407 4.332115 3.760720 2.408605 9.954180 22 C 7.084284 5.394088 5.047187 1.301525 8.877407 23 C 9.193505 7.256051 7.183716 2.306980 7.768295 24 C 9.300248 7.567234 7.257599 1.376982 6.865846 25 C 10.626946 8.980616 8.586861 2.459327 5.390087 26 C 11.805650 10.039958 9.744846 3.737049 4.831788 27 C 13.039102 11.342126 10.982054 4.876594 3.509242 28 C 13.212413 11.691299 11.193841 5.074559 2.595220 29 C 12.178945 10.804413 10.209465 4.229189 3.510289 30 C 10.852775 9.431021 8.869500 2.845659 4.833025 31 C 14.570680 13.097424 12.564489 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562966 16.160908 33 H 2.150385 3.228120 2.128975 7.341930 14.525089 34 H 5.852836 4.200525 4.460017 4.096914 11.170346 35 H 7.452074 6.933201 6.600119 5.442122 10.772223 36 H 6.027937 4.878731 4.035733 2.571395 9.727527 37 H 10.054192 8.034315 8.076757 3.349824 7.731180 38 H 11.849552 9.953463 9.787611 4.091068 5.633148 39 H 13.949265 12.179285 11.880671 5.839041 3.491191 40 H 12.494386 11.279024 10.588675 4.862112 3.493132 41 H 10.075941 8.806490 8.150524 2.479002 5.649358 42 H 3.933459 3.307650 2.068636 4.962784 12.160899 43 H 4.155120 2.793254 2.085096 5.134234 12.484693 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056598 3.614557 1.517768 0.000000 15 C 4.658307 4.122775 2.692129 1.572101 0.000000 16 C 5.043876 5.040774 3.893799 2.590432 1.479084 17 C 5.771188 5.740989 4.991030 3.827762 2.451106 18 C 6.345616 5.883186 5.310165 4.373756 2.813112 19 C 5.827579 4.972153 4.517280 3.896147 2.435378 20 C 4.883508 3.909796 3.185585 2.686997 1.469433 21 C 5.477259 4.792690 2.598772 1.469024 1.584592 22 C 6.610912 6.176933 3.886067 2.620847 2.680473 23 C 8.506918 8.407929 6.088533 4.794253 4.887765 24 C 8.796813 8.380955 6.046681 4.835977 4.718621 25 C 10.195677 9.652197 7.329812 6.190553 5.946527 26 C 11.283944 10.869285 8.494515 7.334192 7.186333 27 C 12.574848 12.062246 9.703783 8.585243 8.353596 28 C 12.881635 12.172029 9.897555 8.852863 8.474875 29 C 11.949171 11.105977 8.924913 7.939428 7.460841 30 C 10.585367 9.802727 7.597370 6.570189 6.130771 31 C 14.277585 13.508678 11.258760 10.247891 9.829925 32 H 1.080214 3.136533 4.463221 4.873028 5.426489 33 H 3.150503 1.079563 2.876452 4.063520 4.430814 34 H 5.115688 5.456979 4.160558 2.759298 2.219280 35 H 7.404667 6.933261 6.349494 5.375717 3.807097 36 H 5.950306 4.890337 2.756749 2.177707 2.211851 37 H 9.280716 9.331922 7.031399 5.735403 5.865087 38 H 11.217487 10.981420 8.580640 7.388321 7.382917 39 H 13.427807 12.997894 10.609362 9.477103 9.302798 40 H 12.372924 11.386704 9.318720 8.419664 7.841522 41 H 9.908134 8.997578 6.901907 5.948628 5.402191 42 H 4.145740 2.666378 1.086333 2.176649 2.907518 43 H 3.904298 3.175113 1.092950 2.120433 3.562228 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448524 0.000000 19 C 2.775088 2.382840 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639518 3.734481 4.059055 3.642750 2.644890 22 C 3.100373 4.137622 4.645977 4.582746 3.860397 23 C 4.748871 5.594384 6.315858 6.620397 6.126065 24 C 4.818053 5.539035 5.952731 6.136318 5.728107 25 C 6.054296 6.589510 6.809309 7.017323 6.771113 26 C 7.169459 7.705124 8.034751 8.338913 8.098539 27 C 8.358081 8.781979 8.976324 9.282930 9.144502 28 C 8.590078 8.895912 8.862561 9.090466 9.059069 29 C 7.693872 7.959025 7.776846 7.902380 7.901662 30 C 6.385679 6.755758 6.674109 6.776229 6.670635 31 C 9.946669 10.176223 10.057304 10.289203 10.331917 32 H 5.571624 6.224297 6.926036 6.563633 5.725617 33 H 5.521552 6.133464 6.029395 4.941101 3.929292 34 H 1.082038 2.111833 3.397736 3.856983 3.429582 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478727 4.387723 4.375367 3.699586 2.711156 37 H 5.577787 6.368267 7.177175 7.587436 7.136482 38 H 7.268690 7.894787 8.405348 8.762443 8.441846 39 H 9.242507 9.676353 9.941859 10.298920 10.152373 40 H 8.154038 8.316075 7.947259 7.997446 8.091944 41 H 5.794718 6.125615 5.889349 5.866614 5.780918 42 H 4.305708 5.247928 5.271402 4.269423 2.964864 43 H 4.680007 5.878803 6.294715 5.551957 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093608 4.721437 3.029357 2.508522 1.400482 27 C 7.279005 5.973962 4.410655 3.779733 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490755 5.521082 4.950601 3.765181 2.421881 30 C 5.131195 4.136216 3.768391 2.486044 1.399935 31 C 8.828705 7.727474 6.621498 5.706019 4.230254 32 H 6.302769 7.324383 9.050044 9.460064 10.887566 33 H 5.009482 6.461457 8.796815 8.608589 9.784766 34 H 2.960621 3.076403 4.312608 4.685116 6.013805 35 H 4.893739 5.287792 6.708872 6.258294 6.924037 36 H 1.085133 2.128777 4.479196 3.910624 4.947733 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288628 4.840914 2.738266 2.738073 2.162428 39 H 8.220254 6.865736 5.072241 4.653622 3.404636 40 H 6.951539 6.156803 5.889980 4.632703 3.404676 41 H 4.481567 3.742412 4.034330 2.678142 2.147181 42 H 2.758273 4.153797 6.487362 6.216874 7.367791 43 H 3.078046 4.113090 6.091158 6.147145 7.433757 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918116 13.235185 13.610272 12.727630 11.354130 33 H 11.055597 12.180025 12.174866 11.039758 9.791890 34 H 6.984649 8.246246 8.652052 7.900021 6.573161 35 H 8.102957 8.923413 8.717372 7.641453 6.671359 36 H 6.251249 7.320113 7.320565 6.249432 4.962126 37 H 2.923499 4.253715 5.283554 5.303807 4.304205 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610080 9.730559 9.775271 8.706436 7.439664 43 H 8.502347 9.727586 10.008344 9.124609 7.809157 31 32 33 34 35 31 C 0.000000 32 H 15.019087 0.000000 33 H 13.463574 4.165985 0.000000 34 H 10.040035 5.510443 6.080525 0.000000 35 H 9.822259 7.950795 7.025779 4.190722 0.000000 36 H 8.638317 6.873438 4.873707 3.970075 5.143691 37 H 6.623478 9.745319 9.774916 5.015288 7.510518 38 H 4.583317 11.782588 11.261565 6.924083 8.544062 39 H 2.675138 14.051048 13.152241 9.050246 9.876312 40 H 2.676101 13.192903 11.226384 8.483380 7.734871 41 H 4.596811 10.721475 8.920111 6.136611 5.917721 42 H 11.083050 5.194896 2.573191 4.782276 6.256889 43 H 11.371405 4.811156 3.529805 4.757744 7.318239 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589660 2.280477 0.000000 39 H 8.309992 4.707680 2.454499 0.000000 40 H 6.579947 6.321476 4.956013 4.302101 0.000000 41 H 4.182922 4.775447 4.295504 4.955130 2.476303 42 H 2.492786 7.493908 8.823858 10.686076 8.984397 43 H 3.219980 6.969498 8.507361 10.579519 9.580680 41 42 43 41 H 0.000000 42 H 6.645256 0.000000 43 H 7.209443 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251298 0.0642732 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1510918985 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1169661104 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2667. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1176 226. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2667. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2506 1738. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001705 -0.000000284 0.000000139 2 9 -0.000000111 -0.000002578 -0.000000185 3 9 -0.000001438 0.000001092 -0.000000048 4 8 0.000001536 0.000000518 0.000000208 5 1 0.000001749 0.000000646 0.000000183 6 7 0.000000385 0.000001807 0.000000265 7 7 0.000001310 0.000001240 0.000000184 8 7 0.000000567 0.000001785 0.000000248 9 7 -0.000000013 0.000000033 -0.000000013 10 7 -0.000001782 -0.000001395 -0.000000244 11 6 0.000001302 0.000001482 0.000000172 12 6 0.000000028 0.000002170 -0.000000035 13 6 0.000000448 0.000001879 0.000000226 14 6 0.000000580 0.000000929 0.000000152 15 6 -0.000000189 0.000000091 -0.000000016 16 6 0.000000101 -0.000000942 -0.000000096 17 6 -0.000000534 -0.000001673 -0.000000167 18 6 -0.000001489 -0.000001470 -0.000000234 19 6 -0.000001806 -0.000000573 -0.000000177 20 6 -0.000001206 0.000000271 -0.000000126 21 6 0.000000040 0.000000669 0.000000058 22 6 0.000000524 0.000000127 0.000000035 23 6 0.000001446 -0.000000705 0.000000084 24 6 0.000000496 -0.000000472 0.000000021 25 6 0.000000032 -0.000000651 -0.000000047 26 6 0.000000558 -0.000000980 0.000000001 27 6 0.000000109 -0.000001161 -0.000000070 28 6 -0.000000914 -0.000001037 -0.000000137 29 6 -0.000001454 -0.000000730 -0.000000182 30 6 -0.000000992 -0.000000490 -0.000000107 31 6 -0.000001364 -0.000001279 -0.000000275 32 1 0.000001757 0.000001067 0.000000263 33 1 -0.000000669 0.000002509 0.000000130 34 1 0.000000913 -0.000001143 0.000000008 35 1 -0.000002027 -0.000002068 -0.000000328 36 1 -0.000000538 0.000001145 0.000000035 37 1 0.000001997 -0.000001063 0.000000105 38 1 0.000001369 -0.000001082 0.000000042 39 1 0.000000545 -0.000001425 -0.000000060 40 1 -0.000002255 -0.000000606 -0.000000249 41 1 -0.000001416 -0.000000261 -0.000000146 42 1 -0.000000283 0.000002214 0.000000131 43 1 0.000000982 0.000002395 0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002578 RMS 0.000001009 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 0.000000018 Search for a local minimum. Step number 86 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 86 DE= -1.68D-11 DEPred=-4.75D-11 R= 3.54D-01 Trust test= 3.54D-01 RLast= 8.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00182 0.00234 0.00305 0.00907 0.01106 Eigenvalues --- 0.01233 0.01540 0.01555 0.01587 0.01812 Eigenvalues --- 0.01878 0.01955 0.01979 0.02069 0.02099 Eigenvalues --- 0.02112 0.02149 0.02155 0.02163 0.02198 Eigenvalues --- 0.02213 0.02226 0.02235 0.02251 0.02384 Eigenvalues --- 0.02464 0.02539 0.02561 0.02608 0.02779 Eigenvalues --- 0.02886 0.03394 0.04959 0.05329 0.05502 Eigenvalues --- 0.05726 0.05961 0.06548 0.06883 0.07302 Eigenvalues --- 0.07646 0.08272 0.09177 0.10124 0.12186 Eigenvalues --- 0.13055 0.14821 0.15833 0.15879 0.15964 Eigenvalues --- 0.16000 0.16002 0.16009 0.16026 0.16123 Eigenvalues --- 0.16785 0.17770 0.19547 0.20380 0.20846 Eigenvalues --- 0.22030 0.22523 0.22854 0.22950 0.23851 Eigenvalues --- 0.24000 0.24434 0.24608 0.24743 0.24994 Eigenvalues --- 0.25055 0.25383 0.25696 0.26014 0.27907 Eigenvalues --- 0.29099 0.29989 0.30446 0.30828 0.32298 Eigenvalues --- 0.33241 0.33781 0.34380 0.34744 0.34973 Eigenvalues --- 0.35080 0.35178 0.35268 0.35351 0.35415 Eigenvalues --- 0.35426 0.35460 0.35611 0.35694 0.35775 Eigenvalues --- 0.35996 0.36163 0.36860 0.40670 0.41465 Eigenvalues --- 0.42288 0.42549 0.44291 0.45831 0.46630 Eigenvalues --- 0.46718 0.47895 0.48413 0.49087 0.50527 Eigenvalues --- 0.50880 0.51344 0.52122 0.52638 0.53375 Eigenvalues --- 0.54988 0.56534 0.56841 0.58432 0.61167 Eigenvalues --- 0.64625 0.68473 1.28444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-2.42525281D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82040308D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56015 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 0.00000 0.00000 2.79506 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 -0.00000 0.00000 -0.00000 -0.00000 2.54457 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73731 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86583 -0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 -0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 -0.00000 0.00000 0.00000 0.00000 1.94977 A9 2.00075 0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 -0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 -0.00000 0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 -0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 -0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 -0.00000 0.00000 -0.00000 -0.00000 1.90511 A18 1.96091 0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 -0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00703 -0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 0.00000 0.00000 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2.10217 A63 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A64 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A65 2.09943 -0.00000 0.00000 0.00000 0.00000 2.09943 A66 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A67 2.09649 0.00000 0.00000 0.00000 0.00000 2.09649 A68 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A69 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A71 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A72 2.09956 -0.00000 0.00000 0.00000 0.00000 2.09956 A73 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A74 2.07937 0.00000 0.00000 -0.00000 -0.00000 2.07937 A75 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A76 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A77 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D2 3.13355 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D3 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00838 D4 3.12251 -0.00000 0.00000 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D41 2.44758 -0.00000 0.00000 0.00000 0.00000 2.44759 D42 -0.10266 -0.00000 0.00000 0.00000 0.00000 -0.10265 D43 0.07933 0.00000 0.00000 -0.00000 -0.00000 0.07933 D44 2.67346 -0.00000 0.00000 -0.00000 -0.00000 2.67346 D45 -2.39485 0.00000 0.00000 -0.00000 -0.00000 -2.39485 D46 0.19927 0.00000 0.00000 0.00000 0.00000 0.19927 D47 -2.89189 -0.00000 0.00000 -0.00001 -0.00001 -2.89189 D48 0.26652 -0.00000 0.00000 -0.00000 -0.00000 0.26652 D49 -0.27039 -0.00000 0.00000 -0.00000 -0.00000 -0.27040 D50 2.88801 0.00000 0.00000 -0.00000 -0.00000 2.88801 D51 2.28730 -0.00000 0.00000 -0.00001 -0.00001 2.28730 D52 -0.83748 0.00000 0.00000 -0.00000 -0.00000 -0.83748 D53 0.05085 0.00000 0.00000 0.00001 0.00001 0.05085 D54 3.08343 0.00000 0.00000 0.00001 0.00001 3.08344 D55 -2.52205 0.00000 0.00000 0.00001 0.00001 -2.52205 D56 0.51053 0.00000 0.00000 0.00000 0.00000 0.51054 D57 1.21007 0.00000 0.00000 0.00001 0.00001 1.21008 D58 -2.04053 0.00000 0.00000 0.00001 0.00001 -2.04052 D59 -0.22674 0.00000 0.00000 0.00000 0.00000 -0.22674 D60 -2.56738 0.00000 0.00000 0.00000 0.00000 -2.56738 D61 2.28238 0.00000 0.00000 -0.00000 -0.00000 2.28238 D62 -0.05826 0.00000 0.00000 -0.00000 -0.00000 -0.05827 D63 3.13134 0.00000 0.00000 0.00000 0.00000 3.13135 D64 -0.20466 0.00000 0.00000 0.00000 0.00000 -0.20466 D65 -0.02725 -0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 0.00000 0.00000 2.91993 D67 -2.84013 0.00000 0.00000 0.00000 0.00000 -2.84012 D68 0.47926 -0.00000 0.00000 0.00000 0.00000 0.47926 D69 0.49219 0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47161 -0.00000 0.00000 0.00000 0.00000 -2.47161 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 0.00000 0.00000 -0.00000 -0.00000 2.69418 D73 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 D74 -0.25339 -0.00000 0.00000 -0.00000 -0.00000 -0.25339 D75 -0.06646 0.00000 0.00000 0.00000 0.00000 -0.06645 D76 3.05893 0.00000 0.00000 0.00000 0.00000 3.05894 D77 1.26686 -0.00000 0.00000 0.00000 0.00000 1.26686 D78 -1.89094 -0.00000 0.00000 0.00000 0.00000 -1.89094 D79 -2.68231 0.00000 0.00000 0.00000 0.00000 -2.68231 D80 0.44308 0.00000 0.00000 0.00000 0.00000 0.44308 D81 0.00812 0.00000 0.00000 0.00000 0.00000 0.00812 D82 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D83 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12163 D84 0.00999 0.00000 0.00000 0.00000 0.00000 0.00999 D85 -2.95342 0.00000 0.00000 0.00000 0.00000 -2.95342 D86 0.18857 0.00000 0.00000 0.00000 0.00000 0.18857 D87 0.19857 0.00000 0.00000 0.00000 0.00000 0.19857 D88 -2.94262 0.00000 0.00000 0.00000 0.00000 -2.94262 D89 -3.13238 -0.00000 0.00000 -0.00000 -0.00000 -3.13238 D90 0.02164 0.00000 0.00000 0.00000 0.00000 0.02164 D91 0.00882 -0.00000 0.00000 -0.00000 -0.00000 0.00882 D92 -3.12035 0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 -0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-7.023820D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702888 5.253423 7.299990 2 9 0 -1.095074 8.018765 3.886649 3 9 0 3.921151 9.708283 4.018128 4 8 0 3.114595 5.637900 4.848978 5 1 0 3.291236 5.419320 3.912288 6 7 0 5.238998 7.464275 0.932070 7 7 0 4.373468 6.037477 2.444566 8 7 0 4.968081 7.082787 3.068147 9 7 0 2.058792 7.509275 8.470582 10 7 0 -0.511716 9.399502 15.388685 11 6 0 4.559872 6.315736 1.166688 12 6 0 5.473098 7.920340 2.151340 13 6 0 4.956316 7.167507 4.518556 14 6 0 3.554947 6.926146 5.049151 15 6 0 2.442639 8.032172 4.944388 16 6 0 1.083257 7.559960 4.602644 17 6 0 0.139094 8.436378 4.210753 18 6 0 0.379445 9.855981 4.369450 19 6 0 1.668205 10.259570 4.336103 20 6 0 2.682303 9.397534 4.456965 21 6 0 3.103881 7.548835 6.300881 22 6 0 2.323021 6.880684 7.361969 23 6 0 1.047583 5.474334 8.868866 24 6 0 1.335560 6.724874 9.341060 25 6 0 0.939870 7.282835 10.648891 26 6 0 0.403874 6.470878 11.656256 27 6 0 0.026672 7.010267 12.875427 28 6 0 0.187875 8.381326 13.106350 29 6 0 0.728863 9.202112 12.110862 30 6 0 1.100489 8.651705 10.894275 31 6 0 -0.199018 8.944592 14.368641 32 1 0 4.193055 5.666429 0.385211 33 1 0 5.989606 8.831723 2.412215 34 1 0 0.852067 6.506207 4.686092 35 1 0 -0.453325 10.488405 4.671821 36 1 0 3.744881 8.323847 6.708297 37 1 0 0.485871 4.683649 9.344127 38 1 0 0.287498 5.404403 11.498597 39 1 0 -0.386105 6.374513 13.650272 40 1 0 0.854313 10.263546 12.292016 41 1 0 1.519933 9.281015 10.118618 42 1 0 5.344814 8.140567 4.805509 43 1 0 5.602128 6.386925 4.928627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208320 0.000000 3 F 5.961299 5.294740 0.000000 4 O 2.854505 4.931116 4.231887 0.000000 5 H 3.745249 5.098773 4.336266 0.977940 0.000000 6 N 7.611987 7.011238 4.036836 4.815694 4.105767 7 N 5.596595 5.992499 4.019391 2.743286 1.925500 8 N 5.649474 6.189333 2.981904 2.948638 2.508288 9 N 2.566286 5.587387 5.303619 4.211031 5.163804 10 N 9.355290 11.599293 12.207999 11.763725 12.728393 11 C 6.848960 6.502069 4.477505 4.013420 3.154571 12 C 6.916324 6.794253 3.014992 4.248449 3.757201 13 C 4.688804 6.143555 2.788824 2.416777 2.489218 14 C 3.360715 4.916088 2.989549 1.376066 1.905918 15 C 3.717195 3.692479 2.419361 2.488608 2.934679 16 C 3.602739 2.338434 3.607021 2.807370 3.151841 17 C 4.703194 1.342615 3.994847 4.134298 4.373525 18 C 5.614544 2.404717 3.562151 5.050069 5.326488 19 C 5.817847 3.585935 2.341109 4.869797 5.122682 20 C 5.120127 4.061383 1.350515 3.804655 4.061239 21 C 2.868783 4.866269 3.246862 2.399961 3.205513 22 C 1.742523 5.005642 4.661611 2.913113 3.869538 23 C 1.714526 5.990625 7.050772 4.523140 5.441017 24 C 2.542846 6.110052 6.627188 4.952301 5.916139 25 C 3.989467 7.100036 7.664063 6.408918 7.374512 26 C 4.706027 8.062853 9.010717 7.374340 8.331366 27 C 6.081258 9.114467 10.044800 8.708762 9.670902 28 C 6.767043 9.315594 9.914331 9.180211 10.145694 29 C 6.299632 8.506746 8.714313 8.433877 9.385727 30 C 4.982981 7.370749 7.506923 7.048778 7.999739 31 C 8.198037 10.560882 11.166564 10.608404 11.573450 32 H 7.361092 6.764456 5.441379 4.592288 3.648920 33 H 7.420952 7.282001 2.761488 4.940041 4.601730 34 H 3.020898 2.591968 4.485393 2.428894 2.780224 35 H 6.241920 2.669730 4.491319 6.024022 6.347776 36 H 3.734614 5.610698 3.030635 3.326957 4.057060 37 H 2.446277 6.588357 8.087915 5.294068 6.157610 38 H 4.433331 8.166281 9.363986 7.229414 8.159334 39 H 6.778409 9.926457 11.065473 9.500541 10.452921 40 H 7.123324 8.915680 8.841439 9.050099 9.981230 41 H 4.919313 6.875244 6.569961 6.601844 7.521219 42 H 5.274624 6.506250 2.259318 3.352478 3.524232 43 H 4.702368 6.971451 3.832246 2.599078 2.703595 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181987 6.620935 6.150786 0.000000 10 N 15.678315 14.237923 13.681777 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811965 15.410899 12 C 1.322655 2.200078 1.340549 7.194393 14.602508 13 C 3.609829 2.432717 1.452929 4.912328 12.370970 14 C 4.480622 2.871162 2.438414 3.779512 11.382496 15 C 4.923498 3.735775 3.286255 3.585360 10.939889 16 C 5.545489 4.219092 4.204073 3.989384 11.057421 17 C 6.140340 5.177264 5.143624 4.763497 11.238209 18 C 6.414911 5.851355 5.517206 5.014631 11.064633 19 C 5.670245 5.359331 4.752772 4.981024 11.298290 20 C 4.764354 4.266119 3.537181 4.479220 11.388778 21 C 5.778409 4.332115 3.760720 2.408605 9.954180 22 C 7.084286 5.394088 5.047187 1.301525 8.877407 23 C 9.193507 7.256050 7.183716 2.306980 7.768295 24 C 9.300251 7.567234 7.257600 1.376982 6.865846 25 C 10.626949 8.980615 8.586861 2.459327 5.390087 26 C 11.805652 10.039957 9.744847 3.737049 4.831788 27 C 13.039104 11.342125 10.982055 4.876594 3.509242 28 C 13.212416 11.691298 11.193842 5.074559 2.595220 29 C 12.178949 10.804412 10.209466 4.229189 3.510289 30 C 10.852778 9.431021 8.869501 2.845659 4.833025 31 C 14.570683 13.097424 12.564490 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562967 16.160908 33 H 2.150385 3.228120 2.128975 7.341933 14.525094 34 H 5.852841 4.200525 4.460018 4.096914 11.170343 35 H 7.452090 6.933207 6.600125 5.442108 10.772201 36 H 6.027939 4.878730 4.035733 2.571395 9.727528 37 H 10.054194 8.034314 8.076757 3.349824 7.731179 38 H 11.849554 9.953462 9.787610 4.091068 5.633148 39 H 13.949267 12.179285 11.880671 5.839040 3.491191 40 H 12.494389 11.279024 10.588677 4.862112 3.493132 41 H 10.075945 8.806490 8.150526 2.479002 5.649358 42 H 3.933459 3.307650 2.068636 4.962785 12.160900 43 H 4.155119 2.793256 2.085096 5.134234 12.484693 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056598 3.614559 1.517768 0.000000 15 C 4.658309 4.122779 2.692128 1.572100 0.000000 16 C 5.043880 5.040781 3.893800 2.590433 1.479085 17 C 5.771198 5.741000 4.991032 3.827763 2.451106 18 C 6.345627 5.883198 5.310167 4.373755 2.813112 19 C 5.827586 4.972163 4.517280 3.896146 2.435377 20 C 4.883509 3.909802 3.185585 2.686997 1.469433 21 C 5.477260 4.792693 2.598771 1.469024 1.584592 22 C 6.610913 6.176936 3.886066 2.620847 2.680473 23 C 8.506919 8.407930 6.088532 4.794253 4.887765 24 C 8.796814 8.380957 6.046681 4.835977 4.718620 25 C 10.195678 9.652199 7.329812 6.190553 5.946526 26 C 11.283945 10.869287 8.494515 7.334191 7.186332 27 C 12.574849 12.062248 9.703783 8.585243 8.353596 28 C 12.881636 12.172032 9.897555 8.852863 8.474875 29 C 11.949173 11.105980 8.924914 7.939429 7.460840 30 C 10.585368 9.802731 7.597371 6.570190 6.130771 31 C 14.277586 13.508681 11.258760 10.247891 9.829925 32 H 1.080213 3.136533 4.463221 4.873029 5.426490 33 H 3.150503 1.079563 2.876452 4.063523 4.430819 34 H 5.115691 5.456984 4.160558 2.759298 2.219280 35 H 7.404679 6.933273 6.349494 5.375716 3.807096 36 H 5.950307 4.890339 2.756749 2.177707 2.211852 37 H 9.280716 9.331923 7.031399 5.735402 5.865087 38 H 11.217488 10.981421 8.580639 7.388320 7.382917 39 H 13.427807 12.997896 10.609361 9.477103 9.302798 40 H 12.372925 11.386708 9.318722 8.419665 7.841521 41 H 9.908136 8.997582 6.901909 5.948629 5.402190 42 H 4.145740 2.666378 1.086333 2.176649 2.907517 43 H 3.904298 3.175112 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775087 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336453 0.000000 21 C 2.639518 3.734478 4.059051 3.642747 2.644890 22 C 3.100372 4.137618 4.645971 4.582742 3.860397 23 C 4.748869 5.594379 6.315851 6.620393 6.126065 24 C 4.818051 5.539027 5.952721 6.136312 5.728107 25 C 6.054293 6.589501 6.809298 7.017316 6.771113 26 C 7.169456 7.705116 8.034741 8.338907 8.098539 27 C 8.358078 8.781970 8.976312 9.282923 9.144502 28 C 8.590074 8.895901 8.862547 9.090458 9.059068 29 C 7.693867 7.959013 7.776831 7.902370 7.901661 30 C 6.385674 6.755747 6.674094 6.776220 6.670634 31 C 9.946665 10.176212 10.057290 10.289194 10.331916 32 H 5.571629 6.224307 6.926047 6.563640 5.725618 33 H 5.521560 6.133476 6.029409 4.941113 3.929300 34 H 1.082038 2.111833 3.397737 3.856982 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478727 4.387720 4.375363 3.699583 2.711157 37 H 5.577786 6.368262 7.177169 7.587431 7.136482 38 H 7.268688 7.894781 8.405339 8.762438 8.441846 39 H 9.242505 9.676345 9.941848 10.298913 10.152373 40 H 8.154032 8.316062 7.947242 7.997436 8.091943 41 H 5.794713 6.125602 5.889332 5.866604 5.780917 42 H 4.305708 5.247929 5.271401 4.269422 2.964863 43 H 4.680008 5.878805 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093608 4.721437 3.029357 2.508522 1.400482 27 C 7.279005 5.973962 4.410655 3.779733 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490756 5.521082 4.950601 3.765181 2.421881 30 C 5.131195 4.136216 3.768391 2.486044 1.399935 31 C 8.828705 7.727474 6.621498 5.706019 4.230254 32 H 6.302770 7.324384 9.050044 9.460064 10.887567 33 H 5.009485 6.461460 8.796817 8.608592 9.784770 34 H 2.960622 3.076403 4.312608 4.685116 6.013804 35 H 4.893733 5.287783 6.708862 6.258280 6.924019 36 H 1.085133 2.128777 4.479196 3.910624 4.947734 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288628 4.840914 2.738266 2.738073 2.162428 39 H 8.220254 6.865736 5.072241 4.653622 3.404636 40 H 6.951540 6.156803 5.889980 4.632703 3.404676 41 H 4.481568 3.742413 4.034330 2.678142 2.147181 42 H 2.758272 4.153797 6.487362 6.216874 7.367791 43 H 3.078045 4.113089 6.091157 6.147145 7.433756 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918116 13.235186 13.610273 12.727630 11.354130 33 H 11.055600 12.180028 12.174871 11.039763 9.791895 34 H 6.984648 8.246245 8.652050 7.900018 6.573159 35 H 8.102941 8.923396 8.717351 7.641430 6.671338 36 H 6.251249 7.320113 7.320565 6.249433 4.962127 37 H 2.923499 4.253715 5.283553 5.303807 4.304205 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610080 9.730559 9.775272 8.706438 7.439666 43 H 8.502346 9.727585 10.008343 9.124609 7.809158 31 32 33 34 35 31 C 0.000000 32 H 15.019088 0.000000 33 H 13.463578 4.165985 0.000000 34 H 10.040033 5.510445 6.080530 0.000000 35 H 9.822238 7.950807 7.025794 4.190722 0.000000 36 H 8.638318 6.873438 4.873710 3.970076 5.143684 37 H 6.623477 9.745319 9.774918 5.015288 7.510508 38 H 4.583317 11.782588 11.261567 6.924084 8.544049 39 H 2.675138 14.051048 13.152243 9.050246 9.876296 40 H 2.676101 13.192903 11.226390 8.483377 7.734847 41 H 4.596811 10.721475 8.920117 6.136607 5.917698 42 H 11.083051 5.194896 2.573191 4.782276 6.256887 43 H 11.371404 4.811157 3.529802 4.757745 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589660 2.280477 0.000000 39 H 8.309992 4.707680 2.454499 0.000000 40 H 6.579949 6.321475 4.956013 4.302101 0.000000 41 H 4.182924 4.775447 4.295504 4.955130 2.476303 42 H 2.492785 7.493908 8.823857 10.686076 8.984399 43 H 3.219979 6.969497 8.507358 10.579518 9.580681 41 42 43 41 H 0.000000 42 H 6.645258 0.000000 43 H 7.209444 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251298 0.0642732 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1511253323 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1169995435 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1806 1313. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3223 982. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 2 cycles NFock= 2 Conv=0.84D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001657 -0.000000306 0.000000114 2 9 -0.000000118 -0.000002605 -0.000000226 3 9 -0.000001429 0.000001085 0.000000059 4 8 0.000001525 0.000000546 0.000000178 5 1 0.000001755 0.000000636 0.000000209 6 7 0.000000320 0.000001869 0.000000200 7 7 0.000001444 0.000001228 0.000000205 8 7 0.000000588 0.000001806 0.000000207 9 7 0.000000031 0.000000015 0.000000070 10 7 -0.000001738 -0.000001433 -0.000000307 11 6 0.000001271 0.000001439 0.000000194 12 6 -0.000000019 0.000002154 0.000000082 13 6 0.000000422 0.000001893 0.000000203 14 6 0.000000678 0.000000904 0.000000123 15 6 -0.000000215 0.000000145 0.000000003 16 6 0.000000138 -0.000000992 0.000000011 17 6 -0.000000566 -0.000001553 -0.000000190 18 6 -0.000001500 -0.000001554 -0.000000319 19 6 -0.000001788 -0.000000579 -0.000000219 20 6 -0.000001210 0.000000270 -0.000000102 21 6 0.000000039 0.000000629 0.000000051 22 6 0.000000482 0.000000133 0.000000019 23 6 0.000001438 -0.000000664 0.000000086 24 6 0.000000489 -0.000000455 0.000000024 25 6 0.000000029 -0.000000644 -0.000000054 26 6 0.000000564 -0.000000972 -0.000000055 27 6 0.000000074 -0.000001290 -0.000000109 28 6 -0.000000876 -0.000001083 -0.000000241 29 6 -0.000001375 -0.000000650 -0.000000254 30 6 -0.000000974 -0.000000558 -0.000000145 31 6 -0.000001474 -0.000001136 0.000000016 32 1 0.000001761 0.000001052 0.000000241 33 1 -0.000000696 0.000002528 0.000000130 34 1 0.000000909 -0.000001129 0.000000015 35 1 -0.000002027 -0.000002058 -0.000000368 36 1 -0.000000534 0.000001156 0.000000020 37 1 0.000002006 -0.000001065 0.000000093 38 1 0.000001328 -0.000001059 0.000000038 39 1 0.000000502 -0.000001423 -0.000000045 40 1 -0.000002213 -0.000000597 -0.000000216 41 1 -0.000001390 -0.000000265 -0.000000122 42 1 -0.000000295 0.000002196 0.000000124 43 1 0.000000987 0.000002387 0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002605 RMS 0.000001008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000066 Search for a local minimum. Step number 87 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 87 Trust test= 0.00D+00 RLast= 2.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00133 0.00200 0.00333 0.00918 0.01107 Eigenvalues --- 0.01250 0.01538 0.01573 0.01588 0.01811 Eigenvalues --- 0.01878 0.01962 0.01996 0.02068 0.02099 Eigenvalues --- 0.02111 0.02151 0.02158 0.02163 0.02198 Eigenvalues --- 0.02213 0.02226 0.02234 0.02255 0.02393 Eigenvalues --- 0.02461 0.02540 0.02544 0.02609 0.02763 Eigenvalues --- 0.02900 0.03395 0.05018 0.05348 0.05500 Eigenvalues --- 0.05737 0.06006 0.06570 0.07000 0.07313 Eigenvalues --- 0.07685 0.08277 0.09189 0.10182 0.12199 Eigenvalues --- 0.13043 0.14994 0.15827 0.15881 0.15971 Eigenvalues --- 0.16000 0.16002 0.16010 0.16030 0.16122 Eigenvalues --- 0.16807 0.17820 0.19559 0.20386 0.20855 Eigenvalues --- 0.22025 0.22678 0.22861 0.22961 0.23840 Eigenvalues --- 0.24005 0.24444 0.24631 0.24771 0.24994 Eigenvalues --- 0.25083 0.25409 0.25655 0.26014 0.27943 Eigenvalues --- 0.29172 0.30058 0.30537 0.30845 0.32344 Eigenvalues --- 0.33229 0.33882 0.34391 0.34779 0.34967 Eigenvalues --- 0.35099 0.35183 0.35269 0.35349 0.35416 Eigenvalues --- 0.35424 0.35452 0.35620 0.35691 0.35776 Eigenvalues --- 0.35996 0.36175 0.36803 0.40646 0.41547 Eigenvalues --- 0.42282 0.42550 0.44456 0.45835 0.46627 Eigenvalues --- 0.46783 0.47926 0.48522 0.49173 0.50593 Eigenvalues --- 0.50833 0.51370 0.52173 0.52681 0.53411 Eigenvalues --- 0.55069 0.56543 0.56875 0.58466 0.61209 Eigenvalues --- 0.64637 0.68619 1.28415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.21594014D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.05691 0.94309 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000592 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 -0.00000 0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60039 0.00000 -0.00000 0.00000 -0.00000 2.60039 R7 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 -0.00000 0.00000 0.00000 2.55993 R10 2.49640 0.00000 -0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 -0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 -0.00000 0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 -0.00000 0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 -0.00000 0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 -0.00000 0.00000 -0.00000 2.86817 R19 2.05287 -0.00000 -0.00000 0.00000 -0.00000 2.05287 R20 2.06538 0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 0.00000 -0.00000 0.00000 2.97084 R22 2.77605 -0.00000 -0.00000 0.00000 -0.00000 2.77605 R23 2.79506 0.00000 -0.00000 0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 -0.00000 0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54457 0.00000 0.00000 -0.00000 0.00000 2.54457 R27 2.04476 0.00000 -0.00000 0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 -0.00000 0.00000 -0.00000 2.73731 R29 2.55281 0.00000 0.00000 -0.00000 0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 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1.79405 0.00000 -0.00000 0.00000 -0.00000 1.79405 A4 1.79344 -0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 -0.00000 0.00000 -0.00000 0.00000 1.90991 A6 2.09551 0.00000 -0.00000 0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 -0.00000 0.00000 2.27751 A8 1.94977 0.00000 -0.00000 0.00000 0.00000 1.94977 A9 2.00075 0.00000 -0.00000 0.00000 0.00000 2.00075 A10 2.15859 -0.00000 -0.00000 0.00000 -0.00000 2.15859 A11 2.12384 -0.00000 0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 -0.00000 -0.00000 0.00000 -0.00000 1.92659 A13 2.21247 0.00000 -0.00000 0.00000 -0.00000 2.21247 A14 2.14412 -0.00000 0.00000 -0.00000 0.00000 2.14412 A15 1.92537 -0.00000 -0.00000 0.00000 -0.00000 1.92537 A16 1.88917 0.00000 0.00000 -0.00000 0.00000 1.88917 A17 1.90511 0.00000 0.00000 -0.00000 -0.00000 1.90511 A18 1.96091 -0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87636 0.00000 -0.00000 0.00000 -0.00000 1.87636 A20 1.90636 -0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.078467D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702881 5.253425 7.299988 2 9 0 -1.095072 8.018759 3.886636 3 9 0 3.921151 9.708285 4.018132 4 8 0 3.114596 5.637900 4.848980 5 1 0 3.291239 5.419320 3.912291 6 7 0 5.238998 7.464277 0.932072 7 7 0 4.373471 6.037477 2.444569 8 7 0 4.968082 7.082789 3.068149 9 7 0 2.058790 7.509276 8.470583 10 7 0 -0.511707 9.399499 15.388691 11 6 0 4.559875 6.315736 1.166691 12 6 0 5.473097 7.920342 2.151342 13 6 0 4.956316 7.167509 4.518558 14 6 0 3.554947 6.926147 5.049153 15 6 0 2.442636 8.032172 4.944386 16 6 0 1.083257 7.559957 4.602639 17 6 0 0.139094 8.436374 4.210744 18 6 0 0.379443 9.855977 4.369438 19 6 0 1.668202 10.259569 4.336096 20 6 0 2.682300 9.397534 4.456963 21 6 0 3.103877 7.548836 6.300881 22 6 0 2.323017 6.880685 7.361969 23 6 0 1.047577 5.474336 8.868865 24 6 0 1.335557 6.724875 9.341060 25 6 0 0.939870 7.282835 10.648892 26 6 0 0.403870 6.470879 11.656255 27 6 0 0.026670 7.010267 12.875427 28 6 0 0.187879 8.381324 13.106354 29 6 0 0.728872 9.202110 12.110867 30 6 0 1.100496 8.651704 10.894279 31 6 0 -0.199011 8.944590 14.368646 32 1 0 4.193060 5.666427 0.385214 33 1 0 5.989602 8.831727 2.412217 34 1 0 0.852067 6.506205 4.686088 35 1 0 -0.453330 10.488401 4.671804 36 1 0 3.744876 8.323850 6.708297 37 1 0 0.485865 4.683652 9.344125 38 1 0 0.287488 5.404405 11.498594 39 1 0 -0.386110 6.374513 13.650272 40 1 0 0.854327 10.263543 12.292024 41 1 0 1.519943 9.281013 10.118624 42 1 0 5.344813 8.140569 4.805512 43 1 0 5.602128 6.386927 4.928630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208318 0.000000 3 F 5.961297 5.294741 0.000000 4 O 2.854505 4.931115 4.231887 0.000000 5 H 3.745249 5.098771 4.336267 0.977940 0.000000 6 N 7.611986 7.011229 4.036837 4.815693 4.105767 7 N 5.596595 5.992495 4.019394 2.743286 1.925501 8 N 5.649474 6.189329 2.981906 2.948638 2.508287 9 N 2.566286 5.587396 5.303616 4.211031 5.163804 10 N 9.355290 11.599312 12.207997 11.763725 12.728393 11 C 6.848959 6.502062 4.477507 4.013420 3.154570 12 C 6.916323 6.794246 3.014993 4.248449 3.757201 13 C 4.688806 6.143553 2.788823 2.416777 2.489218 14 C 3.360715 4.916088 2.989548 1.376066 1.905919 15 C 3.717194 3.692478 2.419360 2.488608 2.934679 16 C 3.602737 2.338434 3.607021 2.807370 3.151840 17 C 4.703193 1.342615 3.994848 4.134297 4.373523 18 C 5.614543 2.404717 3.562152 5.050069 5.326487 19 C 5.817846 3.585935 2.341109 4.869797 5.122682 20 C 5.120125 4.061383 1.350515 3.804655 4.061239 21 C 2.868783 4.866270 3.246859 2.399960 3.205512 22 C 1.742523 5.005645 4.661608 2.913113 3.869538 23 C 1.714526 5.990629 7.050769 4.523140 5.441017 24 C 2.542846 6.110060 6.627186 4.952301 5.916139 25 C 3.989467 7.100048 7.664060 6.408918 7.374512 26 C 4.706027 8.062862 9.010715 7.374340 8.331366 27 C 6.081258 9.114479 10.044797 8.708762 9.670902 28 C 6.767043 9.315612 9.914328 9.180211 10.145694 29 C 6.299632 8.506766 8.714311 8.433877 9.385728 30 C 4.982981 7.370767 7.506921 7.048777 7.999739 31 C 8.198037 10.560901 11.166561 10.608404 11.573450 32 H 7.361091 6.764448 5.441382 4.592287 3.648920 33 H 7.420951 7.281994 2.761486 4.940041 4.601729 34 H 3.020896 2.591967 4.485393 2.428893 2.780223 35 H 6.241920 2.669730 4.491319 6.024022 6.347774 36 H 3.734615 5.610700 3.030630 3.326957 4.057060 37 H 2.446277 6.588360 8.087912 5.294068 6.157610 38 H 4.433331 8.166286 9.363984 7.229414 8.159334 39 H 6.778409 9.926467 11.065470 9.500541 10.452921 40 H 7.123324 8.915703 8.841437 9.050099 9.981231 41 H 4.919313 6.875265 6.569959 6.601844 7.521219 42 H 5.274626 6.506250 2.259316 3.352478 3.524231 43 H 4.702371 6.971450 3.832246 2.599077 2.703594 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181986 6.620935 6.150785 0.000000 10 N 15.678314 14.237923 13.681775 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811965 15.410899 12 C 1.322655 2.200078 1.340549 7.194392 14.602506 13 C 3.609829 2.432717 1.452929 4.912327 12.370968 14 C 4.480621 2.871162 2.438413 3.779512 11.382495 15 C 4.923495 3.735775 3.286254 3.585362 10.939892 16 C 5.545485 4.219090 4.204071 3.989389 11.057429 17 C 6.140332 5.177261 5.143621 4.763505 11.238223 18 C 6.414904 5.851353 5.517203 5.014639 11.064649 19 C 5.670239 5.359330 4.752770 4.981030 11.298300 20 C 4.764351 4.266119 3.537181 4.479222 11.388782 21 C 5.778408 4.332115 3.760720 2.408605 9.954179 22 C 7.084285 5.394088 5.047187 1.301525 8.877407 23 C 9.193506 7.256051 7.183716 2.306980 7.768295 24 C 9.300250 7.567234 7.257599 1.376982 6.865846 25 C 10.626948 8.980615 8.586860 2.459327 5.390087 26 C 11.805651 10.039957 9.744846 3.737049 4.831788 27 C 13.039103 11.342125 10.982054 4.876595 3.509242 28 C 13.212415 11.691298 11.193841 5.074559 2.595220 29 C 12.178947 10.804412 10.209465 4.229189 3.510289 30 C 10.852776 9.431021 8.869500 2.845659 4.833025 31 C 14.570682 13.097424 12.564489 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562966 16.160909 33 H 2.150385 3.228120 2.128975 7.341931 14.525091 34 H 5.852837 4.200524 4.460017 4.096918 11.170351 35 H 7.452081 6.933204 6.600122 5.442119 10.772222 36 H 6.027938 4.878731 4.035733 2.571394 9.727526 37 H 10.054193 8.034314 8.076757 3.349824 7.731180 38 H 11.849553 9.953462 9.787611 4.091068 5.633148 39 H 13.949266 12.179285 11.880671 5.839041 3.491191 40 H 12.494388 11.279024 10.588675 4.862112 3.493132 41 H 10.075943 8.806490 8.150524 2.479002 5.649358 42 H 3.933459 3.307650 2.068636 4.962784 12.160897 43 H 4.155120 2.793255 2.085096 5.134232 12.484688 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056598 3.614558 1.517768 0.000000 15 C 4.658307 4.122777 2.692128 1.572101 0.000000 16 C 5.043877 5.040777 3.893799 2.590433 1.479084 17 C 5.771192 5.740994 4.991031 3.827763 2.451106 18 C 6.345621 5.883192 5.310166 4.373756 2.813112 19 C 5.827582 4.972158 4.517280 3.896146 2.435377 20 C 4.883508 3.909799 3.185585 2.686997 1.469433 21 C 5.477260 4.792692 2.598772 1.469024 1.584592 22 C 6.610912 6.176934 3.886066 2.620847 2.680473 23 C 8.506918 8.407930 6.088533 4.794253 4.887765 24 C 8.796813 8.380956 6.046680 4.835977 4.718622 25 C 10.195678 9.652198 7.329811 6.190552 5.946529 26 C 11.283944 10.869286 8.494514 7.334191 7.186334 27 C 12.574848 12.062247 9.703782 8.585243 8.353598 28 C 12.881636 12.172030 9.897553 8.852863 8.474878 29 C 11.949173 11.105978 8.924911 7.939428 7.460844 30 C 10.585368 9.802728 7.597368 6.570189 6.130774 31 C 14.277586 13.508679 11.258758 10.247891 9.829928 32 H 1.080213 3.136533 4.463221 4.873028 5.426489 33 H 3.150503 1.079563 2.876452 4.063522 4.430816 34 H 5.115688 5.456980 4.160558 2.759298 2.219280 35 H 7.404672 6.933267 6.349494 5.375716 3.807096 36 H 5.950306 4.890338 2.756750 2.177707 2.211851 37 H 9.280716 9.331923 7.031399 5.735403 5.865087 38 H 11.217487 10.981420 8.580640 7.388320 7.382917 39 H 13.427807 12.997895 10.609361 9.477103 9.302800 40 H 12.372926 11.386705 9.318718 8.419664 7.841526 41 H 9.908136 8.997579 6.901905 5.948628 5.402195 42 H 4.145740 2.666378 1.086333 2.176649 2.907518 43 H 3.904298 3.175112 1.092950 2.120433 3.562228 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775087 2.382840 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639518 3.734480 4.059053 3.642748 2.644890 22 C 3.100374 4.137621 4.645974 4.582744 3.860397 23 C 4.748870 5.594381 6.315854 6.620394 6.126065 24 C 4.818055 5.539034 5.952728 6.136316 5.728108 25 C 6.054299 6.589511 6.809308 7.017322 6.771115 26 C 7.169460 7.705123 8.034749 8.338911 8.098541 27 C 8.358083 8.781979 8.976322 9.282929 9.144504 28 C 8.590082 8.895914 8.862561 9.090467 9.059071 29 C 7.693877 7.959029 7.776848 7.902381 7.901666 30 C 6.385683 6.755761 6.674110 6.776230 6.670638 31 C 9.946673 10.176226 10.057305 10.289204 10.331920 32 H 5.571625 6.224301 6.926041 6.563637 5.725617 33 H 5.521555 6.133469 6.029402 4.941107 3.929296 34 H 1.082038 2.111833 3.397737 3.856982 3.429582 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478728 4.387722 4.375364 3.699584 2.711156 37 H 5.577787 6.368264 7.177171 7.587433 7.136481 38 H 7.268690 7.894785 8.405344 8.762441 8.441846 39 H 9.242509 9.676353 9.941857 10.298919 10.152375 40 H 8.154043 8.316080 7.947262 7.997449 8.091948 41 H 5.794723 6.125619 5.889351 5.866616 5.780922 42 H 4.305708 5.247929 5.271402 4.269423 2.964864 43 H 4.680007 5.878804 6.294715 5.551957 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093608 4.721437 3.029357 2.508522 1.400482 27 C 7.279005 5.973962 4.410655 3.779733 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490755 5.521082 4.950601 3.765181 2.421881 30 C 5.131195 4.136216 3.768391 2.486044 1.399935 31 C 8.828705 7.727474 6.621498 5.706019 4.230254 32 H 6.302770 7.324383 9.050044 9.460064 10.887567 33 H 5.009484 6.461459 8.796816 8.608590 9.784768 34 H 2.960622 3.076405 4.312609 4.685119 6.013809 35 H 4.893736 5.287788 6.708866 6.258290 6.924033 36 H 1.085133 2.128777 4.479196 3.910624 4.947733 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288629 4.840914 2.738266 2.738073 2.162428 39 H 8.220254 6.865736 5.072241 4.653622 3.404636 40 H 6.951539 6.156803 5.889980 4.632703 3.404676 41 H 4.481567 3.742412 4.034330 2.678142 2.147181 42 H 2.758273 4.153797 6.487362 6.216874 7.367790 43 H 3.078046 4.113089 6.091158 6.147144 7.433754 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918116 13.235186 13.610273 12.727631 11.354131 33 H 11.055598 12.180026 12.174868 11.039759 9.791892 34 H 6.984652 8.246250 8.652057 7.900027 6.573167 35 H 8.102952 8.923410 8.717370 7.641453 6.671358 36 H 6.251249 7.320112 7.320564 6.249431 4.962125 37 H 2.923499 4.253715 5.283554 5.303807 4.304206 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610080 9.730558 9.775270 8.706434 7.439662 43 H 8.502346 9.727583 10.008340 9.124605 7.809154 31 32 33 34 35 31 C 0.000000 32 H 15.019088 0.000000 33 H 13.463575 4.165985 0.000000 34 H 10.040041 5.510442 6.080527 0.000000 35 H 9.822259 7.950800 7.025786 4.190722 0.000000 36 H 8.638316 6.873438 4.873709 3.970076 5.143687 37 H 6.623478 9.745319 9.774917 5.015288 7.510511 38 H 4.583317 11.782587 11.261566 6.924085 8.544056 39 H 2.675138 14.051048 13.152242 9.050249 9.876308 40 H 2.676101 13.192905 11.226385 8.483387 7.734873 41 H 4.596811 10.721477 8.920113 6.136617 5.917722 42 H 11.083048 5.194896 2.573191 4.782276 6.256888 43 H 11.371401 4.811156 3.529804 4.757744 7.318239 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589661 2.280476 0.000000 39 H 8.309992 4.707680 2.454499 0.000000 40 H 6.579946 6.321476 4.956013 4.302101 0.000000 41 H 4.182920 4.775447 4.295504 4.955130 2.476303 42 H 2.492786 7.493909 8.823858 10.686075 8.984394 43 H 3.219980 6.969498 8.507360 10.579517 9.580675 41 42 43 41 H 0.000000 42 H 6.645254 0.000000 43 H 7.209439 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251297 0.0642732 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1510122974 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1168865112 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2861 1721. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2511 859. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001699 -0.000000318 0.000000134 2 9 -0.000000174 -0.000002590 -0.000000190 3 9 -0.000001377 0.000001098 -0.000000088 4 8 0.000001546 0.000000556 0.000000171 5 1 0.000001742 0.000000631 0.000000206 6 7 0.000000421 0.000001841 0.000000188 7 7 0.000001325 0.000001328 0.000000205 8 7 0.000000582 0.000001826 0.000000192 9 7 -0.000000006 0.000000039 0.000000009 10 7 -0.000001795 -0.000001387 -0.000000226 11 6 0.000001233 0.000001397 0.000000193 12 6 0.000000033 0.000002117 0.000000137 13 6 0.000000413 0.000001886 0.000000211 14 6 0.000000598 0.000000959 0.000000084 15 6 -0.000000202 -0.000000017 0.000000011 16 6 0.000000151 -0.000000950 -0.000000063 17 6 -0.000000465 -0.000001646 -0.000000166 18 6 -0.000001531 -0.000001441 -0.000000226 19 6 -0.000001910 -0.000000534 -0.000000197 20 6 -0.000001177 0.000000220 -0.000000073 21 6 0.000000045 0.000000647 0.000000036 22 6 0.000000485 0.000000147 0.000000046 23 6 0.000001452 -0.000000707 0.000000080 24 6 0.000000498 -0.000000447 0.000000003 25 6 0.000000032 -0.000000656 -0.000000042 26 6 0.000000580 -0.000001003 0.000000009 27 6 0.000000125 -0.000001109 -0.000000054 28 6 -0.000000929 -0.000001010 -0.000000104 29 6 -0.000001502 -0.000000739 -0.000000123 30 6 -0.000001001 -0.000000490 -0.000000122 31 6 -0.000001336 -0.000001313 -0.000000364 32 1 0.000001752 0.000001057 0.000000234 33 1 -0.000000673 0.000002507 0.000000126 34 1 0.000000918 -0.000001090 -0.000000007 35 1 -0.000001987 -0.000002089 -0.000000309 36 1 -0.000000523 0.000001151 0.000000033 37 1 0.000002004 -0.000001072 0.000000104 38 1 0.000001368 -0.000001075 0.000000042 39 1 0.000000542 -0.000001431 -0.000000067 40 1 -0.000002248 -0.000000620 -0.000000259 41 1 -0.000001410 -0.000000260 -0.000000154 42 1 -0.000000294 0.000002191 0.000000123 43 1 0.000000995 0.000002394 0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002590 RMS 0.000001009 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 0.000000024 Search for a local minimum. Step number 88 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 88 DE= 3.27D-11 DEPred=-1.08D-11 R=-3.04D+00 Trust test=-3.04D+00 RLast= 1.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00187 0.00255 0.00290 0.00902 0.01106 Eigenvalues --- 0.01226 0.01535 0.01548 0.01588 0.01812 Eigenvalues --- 0.01878 0.01953 0.01974 0.02069 0.02099 Eigenvalues --- 0.02115 0.02149 0.02155 0.02163 0.02198 Eigenvalues --- 0.02213 0.02226 0.02236 0.02250 0.02380 Eigenvalues --- 0.02463 0.02541 0.02566 0.02606 0.02789 Eigenvalues --- 0.02855 0.03396 0.04932 0.05333 0.05499 Eigenvalues --- 0.05708 0.05949 0.06547 0.06792 0.07308 Eigenvalues --- 0.07646 0.08274 0.09172 0.10090 0.12152 Eigenvalues --- 0.13089 0.14782 0.15832 0.15875 0.15961 Eigenvalues --- 0.16000 0.16002 0.16009 0.16027 0.16123 Eigenvalues --- 0.16750 0.17735 0.19570 0.20364 0.20839 Eigenvalues --- 0.22030 0.22480 0.22850 0.22949 0.23847 Eigenvalues --- 0.24004 0.24446 0.24625 0.24734 0.24994 Eigenvalues --- 0.25048 0.25393 0.25702 0.26016 0.27935 Eigenvalues --- 0.29073 0.29947 0.30452 0.30859 0.32247 Eigenvalues --- 0.33253 0.33920 0.34365 0.34753 0.34979 Eigenvalues --- 0.35079 0.35170 0.35267 0.35349 0.35416 Eigenvalues --- 0.35428 0.35454 0.35623 0.35707 0.35779 Eigenvalues --- 0.35997 0.36190 0.36858 0.40696 0.41528 Eigenvalues --- 0.42305 0.42552 0.44459 0.45831 0.46627 Eigenvalues --- 0.46671 0.47880 0.48393 0.49108 0.50491 Eigenvalues --- 0.50788 0.51382 0.52148 0.52638 0.53412 Eigenvalues --- 0.54978 0.56536 0.56874 0.58497 0.61196 Eigenvalues --- 0.64645 0.68782 1.28445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.34994514D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.75601 0.24399 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 -0.00000 0.00000 -0.00000 2.53717 R4 2.55210 0.00000 -0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 -0.00000 0.00000 0.00000 2.55993 R10 2.49640 0.00000 -0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 -0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 -0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 -0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 -0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 -0.00000 0.00000 0.00000 0.00000 2.79506 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 -0.00000 -0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 0.00000 -0.00000 0.00000 -0.00000 2.54457 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73731 -0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 -0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 -0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58399 0.00000 -0.00000 0.00000 0.00000 2.58399 R35 2.04106 0.00000 0.00000 -0.00000 0.00000 2.04106 R36 2.78907 0.00000 -0.00000 0.00000 0.00000 2.78907 R37 2.64653 0.00000 -0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 -0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 -0.00000 -0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 -0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 -0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 -0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 -0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 0.00000 -0.00000 0.00000 0.00000 1.55395 A2 1.86583 0.00000 -0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 -0.00000 0.00000 -0.00000 0.00000 1.79344 A5 1.90991 -0.00000 -0.00000 0.00000 -0.00000 1.90991 A6 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 -0.00000 -0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 -0.00000 -0.00000 0.00000 0.00000 1.94977 A9 2.00075 -0.00000 -0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 -0.00000 0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 -0.00000 -0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 0.00000 0.00000 -0.00000 0.00000 1.92537 A16 1.88917 -0.00000 -0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 -0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 -0.00000 0.00000 -0.00000 1.96091 A19 1.87636 -0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 0.00000 -0.00000 0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 0.00000 -0.00000 0.00000 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2.11860 A59 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 -0.00000 0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 -0.00000 -0.00000 -0.00000 -0.00000 2.10765 A62 2.10217 0.00000 -0.00000 0.00000 0.00000 2.10217 A63 2.07330 0.00000 0.00000 -0.00000 0.00000 2.07330 A64 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 0.00000 -0.00000 0.00000 0.00000 2.09491 A67 2.09649 0.00000 0.00000 -0.00000 0.00000 2.09649 A68 2.09259 -0.00000 -0.00000 0.00000 0.00000 2.09259 A69 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A70 2.08892 0.00000 -0.00000 0.00000 0.00000 2.08892 A71 2.09471 0.00000 -0.00000 0.00000 0.00000 2.09471 A72 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09956 A73 2.10759 -0.00000 -0.00000 0.00000 -0.00000 2.10759 A74 2.07937 -0.00000 -0.00000 0.00000 -0.00000 2.07937 A75 2.09622 0.00000 0.00000 -0.00000 0.00000 2.09622 A76 3.14138 0.00000 -0.00000 0.00000 0.00000 3.14138 A77 3.14159 -0.00000 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-0.00000 0.00088 D110 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-8.960011D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702882 5.253425 7.299988 2 9 0 -1.095073 8.018757 3.886641 3 9 0 3.921149 9.708284 4.018130 4 8 0 3.114597 5.637899 4.848979 5 1 0 3.291239 5.419320 3.912290 6 7 0 5.238999 7.464279 0.932072 7 7 0 4.373470 6.037479 2.444567 8 7 0 4.968082 7.082789 3.068148 9 7 0 2.058792 7.509274 8.470584 10 7 0 -0.511710 9.399502 15.388688 11 6 0 4.559874 6.315738 1.166690 12 6 0 5.473099 7.920343 2.151342 13 6 0 4.956316 7.167509 4.518558 14 6 0 3.554948 6.926147 5.049152 15 6 0 2.442637 8.032170 4.944386 16 6 0 1.083257 7.559956 4.602640 17 6 0 0.139093 8.436373 4.210747 18 6 0 0.379442 9.855975 4.369444 19 6 0 1.668201 10.259568 4.336099 20 6 0 2.682300 9.397533 4.456964 21 6 0 3.103878 7.548835 6.300881 22 6 0 2.323019 6.880684 7.361969 23 6 0 1.047578 5.474335 8.868865 24 6 0 1.335558 6.724874 9.341060 25 6 0 0.939871 7.282835 10.648892 26 6 0 0.403868 6.470879 11.656255 27 6 0 0.026667 7.010269 12.875426 28 6 0 0.187878 8.381326 13.106352 29 6 0 0.728873 9.202110 12.110866 30 6 0 1.100498 8.651704 10.894279 31 6 0 -0.199013 8.944592 14.368644 32 1 0 4.193058 5.666431 0.385212 33 1 0 5.989605 8.831726 2.412217 34 1 0 0.852068 6.506203 4.686088 35 1 0 -0.453330 10.488399 4.671812 36 1 0 3.744877 8.323849 6.708297 37 1 0 0.485865 4.683652 9.344125 38 1 0 0.287485 5.404406 11.498593 39 1 0 -0.386115 6.374516 13.650269 40 1 0 0.854329 10.263544 12.292023 41 1 0 1.519947 9.281012 10.118624 42 1 0 5.344813 8.140569 4.805511 43 1 0 5.602129 6.386927 4.928629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208316 0.000000 3 F 5.961298 5.294740 0.000000 4 O 2.854506 4.931116 4.231887 0.000000 5 H 3.745250 5.098771 4.336266 0.977940 0.000000 6 N 7.611988 7.011234 4.036836 4.815694 4.105768 7 N 5.596596 5.992495 4.019391 2.743286 1.925501 8 N 5.649475 6.189330 2.981904 2.948639 2.508288 9 N 2.566286 5.587394 5.303618 4.211032 5.163804 10 N 9.355290 11.599305 12.207997 11.763725 12.728393 11 C 6.848960 6.502063 4.477505 4.013420 3.154571 12 C 6.916325 6.794250 3.014993 4.248450 3.757202 13 C 4.688807 6.143554 2.788824 2.416777 2.489218 14 C 3.360716 4.916088 2.989548 1.376066 1.905918 15 C 3.717193 3.692479 2.419361 2.488607 2.934678 16 C 3.602736 2.338434 3.607021 2.807370 3.151839 17 C 4.703191 1.342615 3.994847 4.134298 4.373523 18 C 5.614540 2.404717 3.562152 5.050069 5.326487 19 C 5.817844 3.585935 2.341109 4.869797 5.122681 20 C 5.120125 4.061383 1.350514 3.804655 4.061238 21 C 2.868783 4.866269 3.246861 2.399961 3.205512 22 C 1.742523 5.005644 4.661609 2.913113 3.869538 23 C 1.714526 5.990626 7.050770 4.523141 5.441018 24 C 2.542846 6.110057 6.627186 4.952301 5.916140 25 C 3.989467 7.100044 7.664061 6.408919 7.374512 26 C 4.706027 8.062856 9.010716 7.374341 8.331367 27 C 6.081258 9.114472 10.044798 8.708763 9.670902 28 C 6.767043 9.315605 9.914329 9.180211 10.145694 29 C 6.299632 8.506762 8.714311 8.433877 9.385727 30 C 4.982981 7.370763 7.506921 7.048778 7.999739 31 C 8.198037 10.560894 11.166562 10.608404 11.573450 32 H 7.361092 6.764449 5.441379 4.592288 3.648920 33 H 7.420953 7.281999 2.761489 4.940042 4.601730 34 H 3.020896 2.591967 4.485393 2.428893 2.780222 35 H 6.241916 2.669730 4.491319 6.024022 6.347774 36 H 3.734615 5.610699 3.030632 3.326957 4.057060 37 H 2.446277 6.588356 8.087913 5.294069 6.157611 38 H 4.433331 8.166280 9.363985 7.229415 8.159335 39 H 6.778409 9.926460 11.065471 9.500542 10.452922 40 H 7.123324 8.915699 8.841436 9.050099 9.981230 41 H 4.919313 6.875263 6.569959 6.601844 7.521219 42 H 5.274626 6.506250 2.259318 3.352478 3.524232 43 H 4.702372 6.971451 3.832246 2.599077 2.703595 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181986 6.620935 6.150785 0.000000 10 N 15.678313 14.237923 13.681775 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811965 15.410899 12 C 1.322655 2.200078 1.340549 7.194392 14.602506 13 C 3.609829 2.432717 1.452929 4.912327 12.370968 14 C 4.480621 2.871162 2.438413 3.779512 11.382495 15 C 4.923496 3.735774 3.286254 3.585362 10.939891 16 C 5.545487 4.219089 4.204071 3.989389 11.057427 17 C 6.140336 5.177261 5.143622 4.763503 11.238217 18 C 6.414907 5.851352 5.517204 5.014636 11.064641 19 C 5.670242 5.359329 4.752771 4.981027 11.298294 20 C 4.764352 4.266117 3.537180 4.479221 11.388780 21 C 5.778409 4.332115 3.760720 2.408605 9.954179 22 C 7.084286 5.394088 5.047187 1.301525 8.877407 23 C 9.193507 7.256051 7.183717 2.306980 7.768295 24 C 9.300250 7.567234 7.257600 1.376982 6.865846 25 C 10.626948 8.980615 8.586861 2.459327 5.390087 26 C 11.805653 10.039958 9.744847 3.737049 4.831788 27 C 13.039104 11.342126 10.982055 4.876595 3.509242 28 C 13.212415 11.691298 11.193841 5.074559 2.595220 29 C 12.178947 10.804412 10.209464 4.229189 3.510289 30 C 10.852776 9.431020 8.869499 2.845659 4.833025 31 C 14.570682 13.097423 12.564489 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562966 16.160909 33 H 2.150385 3.228120 2.128975 7.341932 14.525091 34 H 5.852838 4.200522 4.460017 4.096918 11.170350 35 H 7.452086 6.933203 6.600123 5.442114 10.772211 36 H 6.027939 4.878730 4.035733 2.571394 9.727525 37 H 10.054194 8.034315 8.076758 3.349824 7.731180 38 H 11.849554 9.953463 9.787612 4.091069 5.633148 39 H 13.949267 12.179286 11.880672 5.839041 3.491191 40 H 12.494387 11.279022 10.588674 4.862111 3.493132 41 H 10.075943 8.806489 8.150523 2.479001 5.649358 42 H 3.933459 3.307650 2.068636 4.962784 12.160897 43 H 4.155119 2.793256 2.085096 5.134232 12.484690 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056598 3.614559 1.517768 0.000000 15 C 4.658307 4.122778 2.692128 1.572100 0.000000 16 C 5.043877 5.040779 3.893799 2.590433 1.479085 17 C 5.771194 5.740998 4.991032 3.827763 2.451106 18 C 6.345622 5.883196 5.310166 4.373756 2.813112 19 C 5.827582 4.972161 4.517280 3.896146 2.435377 20 C 4.883508 3.909801 3.185585 2.686997 1.469433 21 C 5.477260 4.792693 2.598772 1.469024 1.584592 22 C 6.610913 6.176935 3.886066 2.620847 2.680473 23 C 8.506919 8.407931 6.088534 4.794253 4.887764 24 C 8.796814 8.380957 6.046680 4.835977 4.718621 25 C 10.195678 9.652198 7.329811 6.190553 5.946528 26 C 11.283945 10.869287 8.494516 7.334192 7.186333 27 C 12.574849 12.062248 9.703783 8.585243 8.353597 28 C 12.881636 12.172030 9.897554 8.852863 8.474877 29 C 11.949172 11.105977 8.924911 7.939428 7.460843 30 C 10.585368 9.802728 7.597368 6.570189 6.130773 31 C 14.277586 13.508679 11.258758 10.247891 9.829926 32 H 1.080213 3.136533 4.463221 4.873028 5.426488 33 H 3.150503 1.079563 2.876452 4.063523 4.430819 34 H 5.115688 5.456982 4.160558 2.759298 2.219280 35 H 7.404674 6.933271 6.349494 5.375716 3.807096 36 H 5.950306 4.890339 2.756749 2.177707 2.211851 37 H 9.280717 9.331924 7.031400 5.735403 5.865086 38 H 11.217489 10.981422 8.580642 7.388322 7.382916 39 H 13.427808 12.997896 10.609363 9.477104 9.302798 40 H 12.372924 11.386704 9.318717 8.419664 7.841525 41 H 9.908135 8.997579 6.901904 5.948627 5.402194 42 H 4.145740 2.666378 1.086333 2.176649 2.907518 43 H 3.904299 3.175112 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775087 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336453 0.000000 21 C 2.639518 3.734479 4.059052 3.642747 2.644890 22 C 3.100373 4.137619 4.645972 4.582742 3.860397 23 C 4.748869 5.594378 6.315850 6.620391 6.126064 24 C 4.818054 5.539031 5.952724 6.136313 5.728107 25 C 6.054297 6.589507 6.809303 7.017318 6.771114 26 C 7.169458 7.705118 8.034742 8.338907 8.098539 27 C 8.358081 8.781974 8.976315 9.282924 9.144502 28 C 8.590080 8.895909 8.862554 9.090461 9.059069 29 C 7.693875 7.959025 7.776842 7.902377 7.901664 30 C 6.385682 6.755758 6.674104 6.776226 6.670636 31 C 9.946671 10.176221 10.057297 10.289198 10.331917 32 H 5.571625 6.224302 6.926042 6.563636 5.725616 33 H 5.521558 6.133474 6.029407 4.941112 3.929300 34 H 1.082038 2.111833 3.397737 3.856982 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478727 4.387721 4.375363 3.699583 2.711156 37 H 5.577785 6.368260 7.177166 7.587429 7.136480 38 H 7.268687 7.894779 8.405338 8.762436 8.441845 39 H 9.242506 9.676346 9.941849 10.298913 10.152373 40 H 8.154042 8.316077 7.947257 7.997445 8.091946 41 H 5.794723 6.125617 5.889347 5.866613 5.780920 42 H 4.305709 5.247929 5.271402 4.269423 2.964864 43 H 4.680008 5.878804 6.294716 5.551957 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093609 4.721437 3.029357 2.508522 1.400482 27 C 7.279005 5.973962 4.410655 3.779733 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490755 5.521082 4.950601 3.765181 2.421881 30 C 5.131194 4.136216 3.768391 2.486044 1.399935 31 C 8.828704 7.727474 6.621498 5.706019 4.230254 32 H 6.302769 7.324384 9.050045 9.460065 10.887567 33 H 5.009485 6.461460 8.796818 8.608591 9.784768 34 H 2.960623 3.076405 4.312609 4.685120 6.013809 35 H 4.893734 5.287784 6.708860 6.258284 6.924025 36 H 1.085133 2.128777 4.479196 3.910624 4.947733 37 H 4.931998 3.482963 1.080081 2.211013 2.943517 38 H 6.288629 4.840914 2.738266 2.738073 2.162428 39 H 8.220255 6.865736 5.072241 4.653622 3.404636 40 H 6.951539 6.156802 5.889981 4.632703 3.404676 41 H 4.481566 3.742412 4.034330 2.678142 2.147181 42 H 2.758273 4.153797 6.487363 6.216874 7.367790 43 H 3.078046 4.113090 6.091159 6.147145 7.433755 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918116 13.235186 13.610273 12.727630 11.354130 33 H 11.055600 12.180027 12.174868 11.039759 9.791892 34 H 6.984651 8.246249 8.652057 7.900027 6.573167 35 H 8.102943 8.923399 8.717360 7.641444 6.671351 36 H 6.251249 7.320113 7.320564 6.249430 4.962124 37 H 2.923499 4.253715 5.283554 5.303808 4.304206 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610080 9.730559 9.775270 8.706434 7.439662 43 H 8.502348 9.727585 10.008342 9.124605 7.809154 31 32 33 34 35 31 C 0.000000 32 H 15.019088 0.000000 33 H 13.463575 4.165985 0.000000 34 H 10.040040 5.510442 6.080529 0.000000 35 H 9.822248 7.950802 7.025792 4.190722 0.000000 36 H 8.638316 6.873438 4.873710 3.970077 5.143684 37 H 6.623478 9.745320 9.774919 5.015288 7.510505 38 H 4.583317 11.782589 11.261568 6.924084 8.544046 39 H 2.675138 14.051048 13.152244 9.050248 9.876297 40 H 2.676101 13.192903 11.226385 8.483387 7.734865 41 H 4.596811 10.721475 8.920113 6.136618 5.917716 42 H 11.083049 5.194896 2.573191 4.782276 6.256887 43 H 11.371402 4.811157 3.529802 4.757744 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589662 2.280476 0.000000 39 H 8.309992 4.707680 2.454498 0.000000 40 H 6.579945 6.321476 4.956013 4.302101 0.000000 41 H 4.182918 4.775448 4.295504 4.955130 2.476303 42 H 2.492786 7.493909 8.823860 10.686077 8.984393 43 H 3.219980 6.969499 8.507363 10.579520 9.580675 41 42 43 41 H 0.000000 42 H 6.645252 0.000000 43 H 7.209438 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251297 0.0642732 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1510964186 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1169706298 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000003 -0.000003 0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1806. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2472 1752. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1806. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2060 657. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 1 cycles NFock= 1 Conv=0.97D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001744 -0.000000332 0.000000134 2 9 -0.000000177 -0.000002620 -0.000000276 3 9 -0.000001269 0.000001142 0.000000077 4 8 0.000001523 0.000000619 0.000000178 5 1 0.000001781 0.000000611 0.000000210 6 7 0.000000333 0.000001904 0.000000123 7 7 0.000001593 0.000001222 0.000000278 8 7 0.000000557 0.000001849 0.000000164 9 7 -0.000000145 0.000000073 -0.000000041 10 7 -0.000001666 -0.000001486 -0.000000184 11 6 0.000001325 0.000001280 0.000000233 12 6 -0.000000170 0.000002211 0.000000159 13 6 0.000000406 0.000001910 0.000000164 14 6 0.000000595 0.000000862 0.000000171 15 6 -0.000000338 0.000000078 0.000000012 16 6 0.000000157 -0.000000923 0.000000073 17 6 -0.000000369 -0.000001646 -0.000000163 18 6 -0.000001559 -0.000001529 -0.000000352 19 6 -0.000001883 -0.000000417 -0.000000295 20 6 -0.000001257 0.000000081 -0.000000043 21 6 0.000000075 0.000000634 -0.000000013 22 6 0.000000484 0.000000151 0.000000078 23 6 0.000001473 -0.000000713 0.000000079 24 6 0.000000525 -0.000000424 -0.000000006 25 6 -0.000000019 -0.000000656 -0.000000041 26 6 0.000000628 -0.000000991 -0.000000014 27 6 0.000000221 -0.000001200 -0.000000037 28 6 -0.000000891 -0.000001031 -0.000000140 29 6 -0.000001538 -0.000000696 -0.000000193 30 6 -0.000001096 -0.000000486 -0.000000166 31 6 -0.000001448 -0.000001194 -0.000000276 32 1 0.000001788 0.000001035 0.000000237 33 1 -0.000000724 0.000002536 0.000000108 34 1 0.000000906 -0.000001077 0.000000031 35 1 -0.000002005 -0.000002062 -0.000000412 36 1 -0.000000526 0.000001152 0.000000038 37 1 0.000002025 -0.000001082 0.000000112 38 1 0.000001408 -0.000001077 0.000000057 39 1 0.000000602 -0.000001446 -0.000000030 40 1 -0.000002284 -0.000000608 -0.000000258 41 1 -0.000001468 -0.000000249 -0.000000167 42 1 -0.000000293 0.000002196 0.000000127 43 1 0.000000981 0.000002397 0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002620 RMS 0.000001020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000673 RMS 0.000000173 Search for a local minimum. Step number 89 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 89 Trust test= 0.00D+00 RLast= 9.66D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00143 0.00255 0.00407 0.00903 0.01121 Eigenvalues --- 0.01237 0.01535 0.01552 0.01621 0.01813 Eigenvalues --- 0.01878 0.01941 0.01997 0.02049 0.02097 Eigenvalues --- 0.02111 0.02150 0.02157 0.02165 0.02199 Eigenvalues --- 0.02213 0.02230 0.02237 0.02253 0.02407 Eigenvalues --- 0.02462 0.02536 0.02547 0.02601 0.02735 Eigenvalues --- 0.03331 0.03477 0.04874 0.05420 0.05505 Eigenvalues --- 0.05809 0.05939 0.06573 0.06892 0.07318 Eigenvalues --- 0.07687 0.08268 0.09148 0.10138 0.12258 Eigenvalues --- 0.12948 0.14732 0.15760 0.15873 0.15957 Eigenvalues --- 0.15999 0.16003 0.16010 0.16028 0.16118 Eigenvalues --- 0.16757 0.17787 0.19584 0.20674 0.20854 Eigenvalues --- 0.22012 0.22587 0.22813 0.23032 0.23829 Eigenvalues --- 0.23989 0.24438 0.24597 0.24687 0.24991 Eigenvalues --- 0.25059 0.25351 0.25969 0.26013 0.27890 Eigenvalues --- 0.29135 0.29671 0.30459 0.30710 0.32286 Eigenvalues --- 0.33189 0.33712 0.34348 0.34762 0.34959 Eigenvalues --- 0.35081 0.35176 0.35267 0.35348 0.35413 Eigenvalues --- 0.35419 0.35448 0.35614 0.35675 0.35778 Eigenvalues --- 0.35997 0.36172 0.36660 0.40667 0.41570 Eigenvalues --- 0.42301 0.42549 0.44182 0.45826 0.46591 Eigenvalues --- 0.46625 0.47895 0.48440 0.49125 0.50454 Eigenvalues --- 0.50585 0.51327 0.52101 0.52619 0.53358 Eigenvalues --- 0.54923 0.56481 0.56852 0.58451 0.61207 Eigenvalues --- 0.64635 0.68336 1.28303 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-6.09050312D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.27216 0.72784 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 -0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 -0.00000 0.00000 -0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 -0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 -0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 -0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 -0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 -0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 -0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 -0.00000 0.00000 0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86817 -0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 -0.00000 -0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 0.00000 -0.00000 0.00000 0.00000 2.06538 R21 2.97084 -0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 -0.00000 -0.00000 -0.00000 -0.00000 2.77605 R23 2.79506 -0.00000 -0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 -0.00000 0.00000 0.00000 2.77683 R25 2.99444 0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 -0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 0.00000 -0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 -0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 0.00000 2.05702 R31 2.52553 0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 -0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 0.00000 -0.00000 0.00000 0.00000 2.04106 R36 2.78907 -0.00000 -0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 -0.00000 -0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 0.00000 -0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 0.00000 2.71249 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 0.00000 2.04859 R47 2.04720 -0.00000 -0.00000 0.00000 0.00000 2.04720 A1 1.55395 0.00000 -0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86584 A3 1.79405 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-0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? 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=-3.555224D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702887 5.253422 7.299990 2 9 0 -1.095071 8.018773 3.886639 3 9 0 3.921158 9.708284 4.018138 4 8 0 3.114590 5.637901 4.848977 5 1 0 3.291234 5.419320 3.912288 6 7 0 5.238996 7.464273 0.932071 7 7 0 4.373472 6.037471 2.444568 8 7 0 4.968080 7.082784 3.068148 9 7 0 2.058787 7.509276 8.470582 10 7 0 -0.511710 9.399497 15.388690 11 6 0 4.559874 6.315730 1.166690 12 6 0 5.473094 7.920338 2.151341 13 6 0 4.956314 7.167504 4.518557 14 6 0 3.554945 6.926146 5.049152 15 6 0 2.442638 8.032175 4.944388 16 6 0 1.083257 7.559965 4.602642 17 6 0 0.139097 8.436385 4.210746 18 6 0 0.379450 9.855986 4.369441 19 6 0 1.668211 10.259575 4.336099 20 6 0 2.682306 9.397537 4.456967 21 6 0 3.103879 7.548835 6.300882 22 6 0 2.323017 6.880685 7.361969 23 6 0 1.047582 5.474333 8.868866 24 6 0 1.335557 6.724874 9.341060 25 6 0 0.939868 7.282834 10.648891 26 6 0 0.403883 6.470875 11.656260 27 6 0 0.026682 7.010263 12.875432 28 6 0 0.187876 8.381324 13.106352 29 6 0 0.728852 9.202112 12.110860 30 6 0 1.100477 8.651706 10.894272 31 6 0 -0.199014 8.944589 14.368645 32 1 0 4.193061 5.666421 0.385213 33 1 0 5.989597 8.831724 2.412216 34 1 0 0.852064 6.506213 4.686091 35 1 0 -0.453320 10.488413 4.671808 36 1 0 3.744880 8.323846 6.708298 37 1 0 0.485871 4.683648 9.344128 38 1 0 0.287515 5.404399 11.498603 39 1 0 -0.386085 6.374508 13.650281 40 1 0 0.854295 10.263548 12.292011 41 1 0 1.519913 9.281018 10.118612 42 1 0 5.344814 8.140564 4.805510 43 1 0 5.602125 6.386921 4.928628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208329 0.000000 3 F 5.961298 5.294742 0.000000 4 O 2.854505 4.931115 4.231887 0.000000 5 H 3.745249 5.098773 4.336268 0.977940 0.000000 6 N 7.611985 7.011230 4.036842 4.815691 4.105765 7 N 5.596595 5.992502 4.019400 2.743286 1.925500 8 N 5.649472 6.189330 2.981908 2.948637 2.508286 9 N 2.566286 5.587391 5.303614 4.211031 5.163805 10 N 9.355290 11.599306 12.207995 11.763725 12.728393 11 C 6.848959 6.502067 4.477514 4.013419 3.154569 12 C 6.916321 6.794243 3.014994 4.248447 3.757199 13 C 4.688803 6.143553 2.788823 2.416777 2.489217 14 C 3.360714 4.916088 2.989547 1.376066 1.905919 15 C 3.717197 3.692478 2.419360 2.488608 2.934681 16 C 3.602744 2.338434 3.607022 2.807370 3.151843 17 C 4.703202 1.342615 3.994849 4.134297 4.373526 18 C 5.614552 2.404717 3.562152 5.050068 5.326489 19 C 5.817853 3.585935 2.341109 4.869797 5.122684 20 C 5.120129 4.061384 1.350515 3.804655 4.061241 21 C 2.868783 4.866270 3.246858 2.399960 3.205513 22 C 1.742523 5.005645 4.661607 2.913113 3.869538 23 C 1.714526 5.990636 7.050769 4.523139 5.441017 24 C 2.542846 6.110060 6.627184 4.952300 5.916139 25 C 3.989467 7.100045 7.664058 6.408918 7.374512 26 C 4.706027 8.062869 9.010713 7.374339 8.331366 27 C 6.081258 9.114484 10.044795 8.708762 9.670901 28 C 6.767043 9.315606 9.914326 9.180211 10.145694 29 C 6.299632 8.506750 8.714309 8.433877 9.385728 30 C 4.982981 7.370750 7.506918 7.048778 7.999740 31 C 8.198037 10.560895 11.166559 10.608404 11.573450 32 H 7.361092 6.764457 5.441391 4.592287 3.648919 33 H 7.420948 7.281987 2.761482 4.940038 4.601727 34 H 3.020902 2.591967 4.485394 2.428894 2.780226 35 H 6.241931 2.669730 4.491319 6.024022 6.347776 36 H 3.734613 5.610700 3.030628 3.326957 4.057060 37 H 2.446277 6.588370 8.087913 5.294067 6.157610 38 H 4.433331 8.166302 9.363982 7.229413 8.159333 39 H 6.778409 9.926478 11.065469 9.500540 10.452921 40 H 7.123324 8.915679 8.841434 9.050100 9.981231 41 H 4.919313 6.875238 6.569956 6.601845 7.521220 42 H 5.274623 6.506249 2.259314 3.352478 3.524231 43 H 4.702365 6.971450 3.832245 2.599078 2.703594 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181986 6.620937 6.150786 0.000000 10 N 15.678315 14.237925 13.681777 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410901 12 C 1.322655 2.200078 1.340549 7.194391 14.602507 13 C 3.609829 2.432717 1.452929 4.912328 12.370969 14 C 4.480620 2.871164 2.438413 3.779512 11.382496 15 C 4.923497 3.735781 3.286256 3.585360 10.939890 16 C 5.545486 4.219097 4.204072 3.989384 11.057425 17 C 6.140333 5.177268 5.143622 4.763501 11.238219 18 C 6.414904 5.851359 5.517204 5.014636 11.064646 19 C 5.670240 5.359336 4.752771 4.981028 11.298300 20 C 4.764353 4.266126 3.537182 4.479220 11.388781 21 C 5.778408 4.332117 3.760720 2.408605 9.954180 22 C 7.084285 5.394089 5.047187 1.301525 8.877407 23 C 9.193505 7.256051 7.183714 2.306980 7.768295 24 C 9.300249 7.567235 7.257599 1.376982 6.865846 25 C 10.626947 8.980617 8.586861 2.459327 5.390087 26 C 11.805650 10.039957 9.744844 3.737048 4.831788 27 C 13.039103 11.342126 10.982053 4.876594 3.509241 28 C 13.212415 11.691300 11.193842 5.074559 2.595220 29 C 12.178949 10.804416 10.209468 4.229190 3.510289 30 C 10.852778 9.431024 8.869503 2.845660 4.833025 31 C 14.570683 13.097426 12.564490 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562968 16.160912 33 H 2.150385 3.228120 2.128976 7.341930 14.525091 34 H 5.852838 4.200530 4.460018 4.096912 11.170345 35 H 7.452082 6.933210 6.600122 5.442116 10.772220 36 H 6.027939 4.878733 4.035733 2.571396 9.727527 37 H 10.054192 8.034314 8.076755 3.349824 7.731179 38 H 11.849550 9.953460 9.787606 4.091067 5.633147 39 H 13.949264 12.179284 11.880668 5.839040 3.491191 40 H 12.494390 11.279028 10.588680 4.862113 3.493132 41 H 10.075946 8.806495 8.150530 2.479004 5.649359 42 H 3.933459 3.307651 2.068636 4.962786 12.160900 43 H 4.155120 2.793253 2.085096 5.134234 12.484690 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056599 3.614557 1.517768 0.000000 15 C 4.658312 4.122776 2.692129 1.572101 0.000000 16 C 5.043883 5.040775 3.893799 2.590433 1.479084 17 C 5.771198 5.740991 4.991031 3.827762 2.451106 18 C 6.345627 5.883189 5.310166 4.373756 2.813112 19 C 5.827588 4.972156 4.517280 3.896146 2.435378 20 C 4.883514 3.909798 3.185585 2.686997 1.469433 21 C 5.477261 4.792691 2.598771 1.469024 1.584592 22 C 6.610913 6.176933 3.886066 2.620846 2.680473 23 C 8.506918 8.407928 6.088531 4.794252 4.887767 24 C 8.796814 8.380955 6.046680 4.835977 4.718621 25 C 10.195679 9.652197 7.329812 6.190552 5.946527 26 C 11.283944 10.869284 8.494511 7.334190 7.186334 27 C 12.574849 12.062245 9.703780 8.585242 8.353598 28 C 12.881637 12.172030 9.897555 8.852863 8.474875 29 C 11.949175 11.105980 8.924916 7.939430 7.460840 30 C 10.585370 9.802730 7.597373 6.570191 6.130769 31 C 14.277588 13.508679 11.258760 10.247891 9.829926 32 H 1.080214 3.136533 4.463221 4.873030 5.426495 33 H 3.150503 1.079563 2.876452 4.063519 4.430812 34 H 5.115694 5.456980 4.160558 2.759298 2.219280 35 H 7.404678 6.933264 6.349494 5.375716 3.807096 36 H 5.950308 4.890338 2.756749 2.177707 2.211851 37 H 9.280715 9.331921 7.031397 5.735402 5.865090 38 H 11.217486 10.981416 8.580633 7.388318 7.382919 39 H 13.427807 12.997892 10.609357 9.477101 9.302801 40 H 12.372928 11.386709 9.318725 8.419666 7.841520 41 H 9.908138 8.997583 6.901914 5.948631 5.402187 42 H 4.145740 2.666378 1.086333 2.176649 2.907518 43 H 3.904297 3.175113 1.092950 2.120433 3.562228 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448524 0.000000 19 C 2.775088 2.382840 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639518 3.734480 4.059054 3.642750 2.644890 22 C 3.100373 4.137622 4.645976 4.582746 3.860398 23 C 4.748874 5.594388 6.315862 6.620400 6.126068 24 C 4.818053 5.539034 5.952730 6.136318 5.728108 25 C 6.054295 6.589508 6.809307 7.017323 6.771114 26 C 7.169463 7.705129 8.034756 8.338917 8.098542 27 C 8.358084 8.781983 8.976328 9.282933 9.144505 28 C 8.590077 8.895910 8.862559 9.090466 9.059070 29 C 7.693867 7.959016 7.776837 7.902375 7.901661 30 C 6.385672 6.755748 6.674098 6.776223 6.670633 31 C 9.946669 10.176222 10.057303 10.289203 10.331918 32 H 5.571633 6.224310 6.926050 6.563645 5.725625 33 H 5.521550 6.133463 6.029395 4.941100 3.929291 34 H 1.082038 2.111833 3.397736 3.856983 3.429582 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478727 4.387722 4.375366 3.699586 2.711157 37 H 5.577792 6.368272 7.177180 7.587440 7.136485 38 H 7.268697 7.894797 8.405357 8.762450 8.441849 39 H 9.242513 9.676361 9.941867 10.298926 10.152377 40 H 8.154029 8.316062 7.947245 7.997439 8.091942 41 H 5.794707 6.125597 5.889330 5.866603 5.780914 42 H 4.305708 5.247928 5.271401 4.269422 2.964863 43 H 4.680008 5.878804 6.294715 5.551957 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093607 4.721436 3.029358 2.508522 1.400482 27 C 7.279004 5.973962 4.410656 3.779733 2.421918 28 C 7.450540 6.309413 5.210180 4.270647 2.794868 29 C 6.490757 5.521083 4.950600 3.765181 2.421881 30 C 5.131197 4.136217 3.768391 2.486044 1.399935 31 C 8.828705 7.727474 6.621498 5.706019 4.230254 32 H 6.302772 7.324385 9.050045 9.460066 10.887569 33 H 5.009481 6.461457 8.796814 8.608588 9.784766 34 H 2.960621 3.076403 4.312611 4.685116 6.013804 35 H 4.893738 5.287790 6.708875 6.258292 6.924033 36 H 1.085133 2.128778 4.479196 3.910624 4.947734 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288626 4.840912 2.738267 2.738072 2.162428 39 H 8.220253 6.865735 5.072242 4.653622 3.404636 40 H 6.951542 6.156804 5.889980 4.632703 3.404676 41 H 4.481570 3.742414 4.034329 2.678142 2.147181 42 H 2.758273 4.153797 6.487361 6.216874 7.367791 43 H 3.078045 4.113088 6.091154 6.147143 7.433755 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918117 13.235188 13.610275 12.727633 11.354133 33 H 11.055594 12.180023 12.174867 11.039761 9.791894 34 H 6.984652 8.246249 8.652051 7.900015 6.573155 35 H 8.102961 8.923417 8.717368 7.641440 6.671345 36 H 6.251247 7.320111 7.320565 6.249436 4.962130 37 H 2.923501 4.253716 5.283553 5.303806 4.304204 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145007 1.083332 42 H 8.610077 9.730556 9.775272 8.706441 7.439669 43 H 8.502341 9.727579 10.008342 9.124612 7.809161 31 32 33 34 35 31 C 0.000000 32 H 15.019090 0.000000 33 H 13.463575 4.165985 0.000000 34 H 10.040034 5.510451 6.080523 0.000000 35 H 9.822256 7.950809 7.025779 4.190722 0.000000 36 H 8.638318 6.873440 4.873707 3.970075 5.143689 37 H 6.623477 9.745320 9.774914 5.015292 7.510523 38 H 4.583317 11.782588 11.261560 6.924091 8.544073 39 H 2.675138 14.051050 13.152237 9.050252 9.876321 40 H 2.676101 13.192907 11.226389 8.483372 7.734852 41 H 4.596811 10.721478 8.920117 6.136600 5.917697 42 H 11.083051 5.194896 2.573190 4.782276 6.256887 43 H 11.371402 4.811155 3.529806 4.757745 7.318239 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589656 2.280480 0.000000 39 H 8.309989 4.707681 2.454499 0.000000 40 H 6.579953 6.321474 4.956013 4.302101 0.000000 41 H 4.182929 4.775445 4.295504 4.955130 2.476303 42 H 2.492786 7.493907 8.823852 10.686071 8.984404 43 H 3.219979 6.969493 8.507350 10.579510 9.580686 41 42 43 41 H 0.000000 42 H 6.645265 0.000000 43 H 7.209451 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251296 0.0642732 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1508547472 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1167289662 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000014 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1806 1313. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3313 1210. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001661 -0.000000254 0.000000137 2 9 -0.000000130 -0.000002571 -0.000000197 3 9 -0.000001311 0.000001134 -0.000000123 4 8 0.000001517 0.000000581 0.000000135 5 1 0.000001761 0.000000655 0.000000264 6 7 0.000000455 0.000001832 0.000000281 7 7 0.000001256 0.000001242 0.000000209 8 7 0.000000616 0.000001832 0.000000208 9 7 0.000000118 0.000000065 0.000000026 10 7 -0.000001812 -0.000001338 -0.000000183 11 6 0.000001282 0.000001486 0.000000142 12 6 -0.000000006 0.000002188 -0.000000066 13 6 0.000000499 0.000001887 0.000000249 14 6 0.000000581 0.000000860 0.000000169 15 6 -0.000000170 -0.000000012 -0.000000009 16 6 0.000000137 -0.000000948 -0.000000098 17 6 -0.000000504 -0.000001672 -0.000000160 18 6 -0.000001527 -0.000001388 -0.000000239 19 6 -0.000001919 -0.000000558 -0.000000173 20 6 -0.000001274 0.000000146 -0.000000010 21 6 0.000000013 0.000000740 -0.000000026 22 6 0.000000530 0.000000129 0.000000045 23 6 0.000001365 -0.000000782 0.000000086 24 6 0.000000523 -0.000000496 -0.000000003 25 6 0.000000021 -0.000000682 -0.000000059 26 6 0.000000494 -0.000001064 0.000000074 27 6 0.000000043 -0.000001161 -0.000000069 28 6 -0.000000931 -0.000000944 -0.000000042 29 6 -0.000001399 -0.000000738 -0.000000128 30 6 -0.000000948 -0.000000371 -0.000000073 31 6 -0.000001292 -0.000001422 -0.000000502 32 1 0.000001742 0.000001064 0.000000284 33 1 -0.000000671 0.000002460 0.000000139 34 1 0.000000932 -0.000001104 0.000000001 35 1 -0.000001998 -0.000002116 -0.000000335 36 1 -0.000000552 0.000001115 0.000000038 37 1 0.000001988 -0.000001035 0.000000096 38 1 0.000001318 -0.000001043 0.000000021 39 1 0.000000504 -0.000001417 -0.000000116 40 1 -0.000002198 -0.000000633 -0.000000256 41 1 -0.000001376 -0.000000277 -0.000000115 42 1 -0.000000280 0.000002178 0.000000124 43 1 0.000000941 0.000002430 0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002571 RMS 0.000001006 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 0.000000080 Search for a local minimum. Step number 90 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 90 DE= -8.64D-12 DEPred=-3.56D-11 R= 2.43D-01 Trust test= 2.43D-01 RLast= 3.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00154 0.00184 0.00305 0.00909 0.01117 Eigenvalues --- 0.01221 0.01519 0.01559 0.01601 0.01812 Eigenvalues --- 0.01876 0.01972 0.01977 0.02073 0.02099 Eigenvalues --- 0.02125 0.02150 0.02156 0.02164 0.02198 Eigenvalues --- 0.02213 0.02229 0.02240 0.02260 0.02378 Eigenvalues --- 0.02458 0.02540 0.02555 0.02609 0.02768 Eigenvalues --- 0.02907 0.03410 0.05015 0.05402 0.05511 Eigenvalues --- 0.05756 0.06058 0.06567 0.07090 0.07327 Eigenvalues --- 0.07673 0.08272 0.09216 0.10105 0.12146 Eigenvalues --- 0.13173 0.15086 0.15830 0.15879 0.15968 Eigenvalues --- 0.16001 0.16003 0.16009 0.16039 0.16129 Eigenvalues --- 0.16785 0.17787 0.19637 0.20321 0.20855 Eigenvalues --- 0.22026 0.22591 0.22866 0.22952 0.23845 Eigenvalues --- 0.24025 0.24452 0.24649 0.24860 0.25005 Eigenvalues --- 0.25072 0.25362 0.25710 0.26014 0.27839 Eigenvalues --- 0.29005 0.30218 0.30441 0.31225 0.32384 Eigenvalues --- 0.33249 0.33703 0.34431 0.34795 0.34976 Eigenvalues --- 0.35079 0.35175 0.35270 0.35351 0.35416 Eigenvalues --- 0.35425 0.35453 0.35634 0.35681 0.35776 Eigenvalues --- 0.35997 0.36182 0.36725 0.40798 0.41585 Eigenvalues --- 0.42329 0.42545 0.44776 0.45829 0.46631 Eigenvalues --- 0.46825 0.47972 0.48710 0.49270 0.50539 Eigenvalues --- 0.51018 0.51480 0.52243 0.52749 0.53397 Eigenvalues --- 0.55077 0.56529 0.56867 0.58514 0.61161 Eigenvalues --- 0.64667 0.68172 1.28511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.44524128D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.53506 0.46494 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00007242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 -0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 -0.00000 -0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 -0.00000 0.00000 0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 -0.00000 0.00001 0.00001 2.97085 R22 2.77605 -0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79506 0.00000 0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 -0.00000 -0.00000 -0.00000 2.77682 R25 2.99444 -0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54457 -0.00000 -0.00000 0.00000 0.00000 2.54457 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73731 -0.00000 0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 -0.00000 -0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 -0.00000 0.00000 0.00000 2.05702 R31 2.52553 0.00000 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-0.00000 0.00000 -0.00001 -0.00001 0.02163 D91 0.00882 0.00000 0.00000 -0.00000 -0.00000 0.00881 D92 -3.12035 -0.00000 -0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 -0.00000 0.00001 0.00001 3.13436 D94 -0.00620 -0.00000 -0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 -0.00000 0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 -0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 0.00000 0.00000 -3.14012 D99 3.12459 0.00000 0.00000 0.00000 0.00000 3.12459 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 -0.00000 0.00000 0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 -0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 -0.00000 0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 -0.00000 -0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000377 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-2.011002D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702801 5.253463 7.299966 2 9 0 -1.095053 8.018708 3.886472 3 9 0 3.921149 9.708304 4.018178 4 8 0 3.114593 5.637913 4.848999 5 1 0 3.291263 5.419319 3.912318 6 7 0 5.239008 7.464276 0.932106 7 7 0 4.373525 6.037456 2.444610 8 7 0 4.968094 7.082796 3.068185 9 7 0 2.058757 7.509292 8.470587 10 7 0 -0.511573 9.399450 15.388773 11 6 0 4.559925 6.315712 1.166731 12 6 0 5.473083 7.920361 2.151373 13 6 0 4.956307 7.167529 4.518593 14 6 0 3.554932 6.926165 5.049167 15 6 0 2.442610 8.032180 4.944366 16 6 0 1.083249 7.559946 4.602579 17 6 0 0.139094 8.436345 4.210623 18 6 0 0.379420 9.855952 4.369297 19 6 0 1.668176 10.259563 4.336007 20 6 0 2.682277 9.397540 4.456940 21 6 0 3.103829 7.548862 6.300878 22 6 0 2.322964 6.880711 7.361962 23 6 0 1.047512 5.474365 8.868850 24 6 0 1.335518 6.724893 9.341060 25 6 0 0.939860 7.282840 10.648906 26 6 0 0.403842 6.470881 11.656258 27 6 0 0.026677 7.010256 12.875446 28 6 0 0.187940 8.381302 13.106402 29 6 0 0.728948 9.202090 12.110926 30 6 0 1.100537 8.651698 10.894321 31 6 0 -0.198911 8.944553 14.368712 32 1 0 4.193140 5.666383 0.385256 33 1 0 5.989553 8.831767 2.412243 34 1 0 0.852066 6.506193 4.686040 35 1 0 -0.453375 10.488374 4.671608 36 1 0 3.744811 8.323888 6.708298 37 1 0 0.485793 4.683683 9.344106 38 1 0 0.287419 5.404415 11.498575 39 1 0 -0.386117 6.374500 13.650281 40 1 0 0.854445 10.263515 12.292105 41 1 0 1.519999 9.281009 10.118675 42 1 0 5.344796 8.140594 4.805544 43 1 0 5.602117 6.386954 4.928680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208312 0.000000 3 F 5.961276 5.294750 0.000000 4 O 2.854505 4.931102 4.231888 0.000000 5 H 3.745247 5.098751 4.336284 0.977940 0.000000 6 N 7.611970 7.011134 4.036861 4.815682 4.105755 7 N 5.596597 5.992468 4.019438 2.743289 1.925501 8 N 5.649475 6.189288 2.981925 2.948635 2.508282 9 N 2.566286 5.587498 5.303593 4.211026 5.163803 10 N 9.355291 11.599562 12.207984 11.763719 12.728394 11 C 6.848950 6.501998 4.477552 4.013415 3.154564 12 C 6.916312 6.794163 3.014996 4.248438 3.757190 13 C 4.688816 6.143537 2.788818 2.416776 2.489213 14 C 3.360717 4.916083 2.989540 1.376066 1.905920 15 C 3.717181 3.692477 2.419359 2.488608 2.934685 16 C 3.602722 2.338434 3.607027 2.807364 3.151835 17 C 4.703186 1.342615 3.994854 4.134288 4.373511 18 C 5.614541 2.404716 3.562153 5.050063 5.326478 19 C 5.817843 3.585938 2.341109 4.869798 5.122683 20 C 5.120112 4.061384 1.350515 3.804655 4.061245 21 C 2.868783 4.866285 3.246833 2.399958 3.205512 22 C 1.742522 5.005688 4.661584 2.913109 3.869536 23 C 1.714526 5.990689 7.050748 4.523138 5.441016 24 C 2.542846 6.110170 6.627164 4.952297 5.916138 25 C 3.989468 7.100204 7.664041 6.408913 7.374512 26 C 4.706026 8.063004 9.010695 7.374333 8.331361 27 C 6.081258 9.114654 10.044779 8.708755 9.670898 28 C 6.767044 9.315828 9.914313 9.180206 10.145695 29 C 6.299634 8.506999 8.714297 8.433875 9.385733 30 C 4.982983 7.370974 7.506905 7.048776 7.999745 31 C 8.198038 10.561138 11.166547 10.608398 11.573451 32 H 7.361080 6.764387 5.441436 4.592284 3.648916 33 H 7.420939 7.281900 2.761456 4.940028 4.601716 34 H 3.020876 2.591965 4.485402 2.428888 2.780220 35 H 6.241927 2.669726 4.491319 6.024021 6.347767 36 H 3.734621 5.610715 3.030585 3.326954 4.057059 37 H 2.446276 6.588417 8.087893 5.294066 6.157609 38 H 4.433329 8.166387 9.363962 7.229404 8.159325 39 H 6.778408 9.926631 11.065451 9.500532 10.452914 40 H 7.123326 8.915961 8.841425 9.050098 9.981239 41 H 4.919316 6.875483 6.569945 6.601846 7.521229 42 H 5.274637 6.506244 2.259299 3.352477 3.524228 43 H 4.702389 6.971435 3.832236 2.599074 2.703582 6 7 8 9 10 6 N 0.000000 7 N 2.252230 0.000000 8 N 2.186722 1.354656 0.000000 9 N 8.181975 6.620940 6.150779 0.000000 10 N 15.678307 14.237927 13.681760 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811964 15.410907 12 C 1.322655 2.200078 1.340549 7.194377 14.602485 13 C 3.609829 2.432716 1.452929 4.912317 12.370934 14 C 4.480610 2.871170 2.438412 3.779509 11.382490 15 C 4.923473 3.735792 3.286253 3.585385 10.939939 16 C 5.545435 4.219090 4.204053 3.989444 11.057542 17 C 6.140253 5.177246 5.143589 4.763594 11.238416 18 C 6.414826 5.851343 5.517175 5.014735 11.064860 19 C 5.670186 5.359336 4.752756 4.981094 11.298440 20 C 4.764329 4.266140 3.537180 4.479243 11.388840 21 C 5.778396 4.332123 3.760720 2.408604 9.954177 22 C 7.084272 5.394092 5.047185 1.301525 8.877407 23 C 9.193492 7.256053 7.183713 2.306980 7.768297 24 C 9.300238 7.567237 7.257593 1.376982 6.865846 25 C 10.626937 8.980619 8.586852 2.459327 5.390087 26 C 11.805638 10.039955 9.744836 3.737050 4.831788 27 C 13.039091 11.342124 10.982042 4.876595 3.509241 28 C 13.212407 11.691302 11.193828 5.074558 2.595219 29 C 12.178943 10.804421 10.209453 4.229188 3.510289 30 C 10.852771 9.431031 8.869491 2.845658 4.833025 31 C 14.570675 13.097427 12.564474 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562971 16.160929 33 H 2.150385 3.228121 2.128976 7.341909 14.525056 34 H 5.852794 4.200524 4.460002 4.096963 11.170450 35 H 7.451997 6.933192 6.600095 5.442240 10.772501 36 H 6.027930 4.878738 4.035734 2.571383 9.727503 37 H 10.054178 8.034315 8.076754 3.349824 7.731184 38 H 11.849536 9.953456 9.787602 4.091070 5.633147 39 H 13.949252 12.179280 11.880658 5.839041 3.491191 40 H 12.494386 11.279036 10.588663 4.862110 3.493132 41 H 10.075942 8.806505 8.150517 2.479000 5.649358 42 H 3.933461 3.307652 2.068636 4.962775 12.160861 43 H 4.155126 2.793240 2.085095 5.134213 12.484626 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481047 2.537231 0.000000 14 C 4.056597 3.614545 1.517768 0.000000 15 C 4.658307 4.122751 2.692133 1.572104 0.000000 16 C 5.043853 5.040729 3.893793 2.590431 1.479083 17 C 5.771145 5.740922 4.991020 3.827760 2.451105 18 C 6.345578 5.883120 5.310161 4.373757 2.813113 19 C 5.827563 4.972103 4.517280 3.896150 2.435382 20 C 4.883513 3.909768 3.185587 2.686997 1.469432 21 C 5.477258 4.792679 2.598776 1.469023 1.584592 22 C 6.610909 6.176921 3.886066 2.620846 2.680478 23 C 8.506912 8.407917 6.088532 4.794253 4.887769 24 C 8.796811 8.380941 6.046671 4.835975 4.718640 25 C 10.195679 9.652182 7.329795 6.190549 5.946557 26 C 11.283940 10.869270 8.494500 7.334187 7.186356 27 C 12.574846 12.062229 9.703762 8.585238 8.353627 28 C 12.881641 12.172011 9.897527 8.852858 8.474919 29 C 11.949183 11.105959 8.924883 7.939425 7.460892 30 C 10.585378 9.802711 7.597344 6.570186 6.130818 31 C 14.277593 13.508658 11.258727 10.247885 9.829972 32 H 1.080214 3.136533 4.463220 4.873030 5.426494 33 H 3.150503 1.079563 2.876455 4.063504 4.430778 34 H 5.115666 5.456941 4.160553 2.759297 2.219279 35 H 7.404624 6.933194 6.349495 5.375724 3.807100 36 H 5.950306 4.890329 2.756754 2.177705 2.211849 37 H 9.280708 9.331910 7.031399 5.735403 5.865090 38 H 11.217476 10.981405 8.580631 7.388317 7.382929 39 H 13.427801 12.997877 10.609342 9.477097 9.302825 40 H 12.372942 11.386686 9.318685 8.419660 7.841580 41 H 9.908151 8.997563 6.901879 5.948627 5.402246 42 H 4.145742 2.666380 1.086332 2.176649 2.907526 43 H 3.904293 3.175125 1.092950 2.120432 3.562233 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448523 0.000000 19 C 2.775091 2.382842 1.350890 0.000000 20 C 2.440256 2.729899 2.349675 1.336454 0.000000 21 C 2.639524 3.734494 4.059073 3.642763 2.644886 22 C 3.100395 4.137659 4.646016 4.582771 3.860400 23 C 4.748894 5.594428 6.315903 6.620424 6.126068 24 C 4.818107 5.539123 5.952822 6.136376 5.728126 25 C 6.054372 6.589635 6.809442 7.017409 6.771147 26 C 7.169522 7.705233 8.034868 8.338989 8.098567 27 C 8.358160 8.782114 8.976469 9.283025 9.144539 28 C 8.590181 8.896083 8.862745 9.090588 9.059120 29 C 7.693988 7.959214 7.777051 7.902517 7.901722 30 C 6.385785 6.755929 6.674293 6.776351 6.670687 31 C 9.946780 10.176409 10.057506 10.289336 10.331974 32 H 5.571607 6.224260 6.926004 6.563625 5.725630 33 H 5.521496 6.133384 6.029313 4.941029 3.929244 34 H 1.082038 2.111832 3.397735 3.856986 3.429584 35 H 3.307819 2.185028 1.088529 2.160084 3.326908 36 H 3.478731 4.387735 4.375386 3.699597 2.711147 37 H 5.577807 6.368306 7.177215 7.587459 7.136483 38 H 7.268729 7.894862 8.405430 8.762496 8.441861 39 H 9.242578 9.676477 9.941993 10.299007 10.152406 40 H 8.154167 8.316287 7.947492 7.997604 8.092014 41 H 5.794836 6.125801 5.889553 5.866752 5.780979 42 H 4.305708 5.247926 5.271406 4.269430 2.964868 43 H 4.680002 5.878795 6.294714 5.551960 4.220383 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093608 4.721437 3.029356 2.508522 1.400482 27 C 7.279004 5.973963 4.410655 3.779734 2.421918 28 C 7.450538 6.309413 5.210181 4.270647 2.794868 29 C 6.490753 5.521082 4.950603 3.765182 2.421881 30 C 5.131193 4.136216 3.768393 2.486044 1.399935 31 C 8.828702 7.727474 6.621500 5.706019 4.230254 32 H 6.302770 7.324382 9.050039 9.460067 10.887574 33 H 5.009464 6.461440 8.796800 8.608569 9.784743 34 H 2.960625 3.076421 4.312629 4.685165 6.013873 35 H 4.893766 5.287844 6.708933 6.258411 6.924207 36 H 1.085133 2.128775 4.479196 3.910616 4.947720 37 H 4.931998 3.482963 1.080081 2.211014 2.943518 38 H 6.288630 4.840915 2.738263 2.738073 2.162428 39 H 8.220254 6.865736 5.072240 4.653622 3.404636 40 H 6.951536 6.156802 5.889983 4.632704 3.404676 41 H 4.481565 3.742413 4.034333 2.678143 2.147181 42 H 2.758279 4.153799 6.487363 6.216866 7.367774 43 H 3.078052 4.113089 6.091156 6.147126 7.433723 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918115 13.235190 13.610288 12.727654 11.354151 33 H 11.055576 12.180001 12.174837 11.039726 9.791862 34 H 6.984704 8.246316 8.652144 7.900124 6.573256 35 H 8.103111 8.923604 8.717613 7.641719 6.671595 36 H 6.251242 7.320101 7.320544 6.249405 4.962100 37 H 2.923498 4.253715 5.283557 5.303812 4.304210 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610067 9.730539 9.775242 8.706402 7.439635 43 H 8.502318 9.727545 10.008290 9.124551 7.809108 31 32 33 34 35 31 C 0.000000 32 H 15.019106 0.000000 33 H 13.463542 4.165985 0.000000 34 H 10.040134 5.510426 6.080479 0.000000 35 H 9.822523 7.950755 7.025696 4.190721 0.000000 36 H 8.638294 6.873440 4.873694 3.970078 5.143722 37 H 6.623481 9.745312 9.774902 5.015305 7.510573 38 H 4.583316 11.782577 11.261549 6.924115 8.544173 39 H 2.675138 14.051047 13.152218 9.050308 9.876490 40 H 2.676101 13.192935 11.226349 8.483495 7.735174 41 H 4.596810 10.721504 8.920080 6.136715 5.917979 42 H 11.083015 5.194898 2.573193 4.782276 6.256900 43 H 11.371343 4.811147 3.529826 4.757739 7.318245 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589661 2.280469 0.000000 39 H 8.309983 4.707678 2.454498 0.000000 40 H 6.579914 6.321481 4.956013 4.302101 0.000000 41 H 4.182888 4.775453 4.295504 4.955130 2.476303 42 H 2.492794 7.493910 8.823854 10.686058 8.984355 43 H 3.219990 6.969497 8.507344 10.579482 9.580613 41 42 43 41 H 0.000000 42 H 6.645223 0.000000 43 H 7.209389 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251269 0.0642727 0.0619066 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1488794337 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1147537008 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000032 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2681 636. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 3.91D-15 for 1955 1832. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 5 cycles NFock= 5 Conv=0.26D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001626 -0.000000369 0.000000165 2 9 -0.000000181 -0.000002573 -0.000000172 3 9 -0.000001379 0.000001213 -0.000000154 4 8 0.000001679 0.000000621 0.000000016 5 1 0.000001750 0.000000595 0.000000295 6 7 0.000000567 0.000001943 0.000000111 7 7 0.000001226 0.000001345 0.000000212 8 7 0.000000505 0.000001823 0.000000121 9 7 0.000000016 0.000000019 0.000000011 10 7 -0.000001824 -0.000001354 -0.000000274 11 6 0.000001210 0.000001398 0.000000366 12 6 0.000000062 0.000002066 0.000000090 13 6 0.000000573 0.000001938 0.000000219 14 6 0.000000121 0.000000583 0.000000113 15 6 0.000000044 0.000000254 -0.000000031 16 6 0.000000064 -0.000000870 -0.000000122 17 6 -0.000000383 -0.000001964 -0.000000154 18 6 -0.000001511 -0.000001253 -0.000000174 19 6 -0.000001838 -0.000000483 -0.000000140 20 6 -0.000001365 -0.000000022 -0.000000123 21 6 0.000000220 0.000000802 0.000000024 22 6 0.000000524 0.000000187 0.000000108 23 6 0.000001551 -0.000000741 0.000000083 24 6 0.000000446 -0.000000464 0.000000032 25 6 0.000000050 -0.000000637 -0.000000041 26 6 0.000000598 -0.000001033 -0.000000082 27 6 0.000000061 -0.000001233 -0.000000023 28 6 -0.000000900 -0.000001034 -0.000000233 29 6 -0.000001381 -0.000000622 -0.000000232 30 6 -0.000000985 -0.000000576 -0.000000120 31 6 -0.000001380 -0.000001273 -0.000000101 32 1 0.000001747 0.000001069 0.000000257 33 1 -0.000000677 0.000002498 0.000000148 34 1 0.000000942 -0.000001081 -0.000000005 35 1 -0.000002033 -0.000002109 -0.000000306 36 1 -0.000000544 0.000001097 0.000000098 37 1 0.000001954 -0.000001026 0.000000093 38 1 0.000001353 -0.000001042 0.000000048 39 1 0.000000521 -0.000001422 -0.000000059 40 1 -0.000002274 -0.000000610 -0.000000251 41 1 -0.000001431 -0.000000257 -0.000000150 42 1 -0.000000309 0.000002166 0.000000111 43 1 0.000000984 0.000002432 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002573 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000072 Search for a local minimum. Step number 91 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 91 DE= 1.50D-10 DEPred=-2.01D-11 R=-7.44D+00 Trust test=-7.44D+00 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00183 0.00266 0.00281 0.00899 0.01110 Eigenvalues --- 0.01229 0.01545 0.01556 0.01584 0.01811 Eigenvalues --- 0.01877 0.01963 0.01983 0.02069 0.02100 Eigenvalues --- 0.02111 0.02151 0.02158 0.02164 0.02198 Eigenvalues --- 0.02213 0.02229 0.02236 0.02251 0.02383 Eigenvalues --- 0.02461 0.02542 0.02561 0.02597 0.02796 Eigenvalues --- 0.02914 0.03400 0.04981 0.05315 0.05537 Eigenvalues --- 0.05738 0.06012 0.06554 0.06896 0.07319 Eigenvalues --- 0.07663 0.08277 0.09166 0.10093 0.12177 Eigenvalues --- 0.13072 0.14886 0.15811 0.15881 0.15961 Eigenvalues --- 0.16001 0.16004 0.16010 0.16029 0.16118 Eigenvalues --- 0.16761 0.17813 0.19570 0.20459 0.20849 Eigenvalues --- 0.22030 0.22487 0.22791 0.22977 0.23839 Eigenvalues --- 0.23993 0.24428 0.24606 0.24811 0.24992 Eigenvalues --- 0.25049 0.25359 0.25669 0.26018 0.27826 Eigenvalues --- 0.29098 0.30057 0.30423 0.30881 0.32278 Eigenvalues --- 0.33227 0.33862 0.34411 0.34754 0.34980 Eigenvalues --- 0.35086 0.35183 0.35267 0.35344 0.35417 Eigenvalues --- 0.35428 0.35461 0.35611 0.35708 0.35778 Eigenvalues --- 0.35997 0.36193 0.36917 0.40716 0.41520 Eigenvalues --- 0.42313 0.42553 0.44208 0.45831 0.46624 Eigenvalues --- 0.46747 0.47917 0.48473 0.49125 0.50491 Eigenvalues --- 0.50754 0.51329 0.52126 0.52610 0.53438 Eigenvalues --- 0.54855 0.56545 0.56869 0.58478 0.61210 Eigenvalues --- 0.64661 0.68707 1.28489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.00228004D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82728607D-03 Quartic linear search produced a step of -0.93446. Iteration 1 RMS(Cart)= 0.00005904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 -0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 -0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 -0.00000 -0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 -0.00000 0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 -0.00000 -0.00000 0.00000 -0.00000 2.45953 R14 2.60212 -0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 -0.00000 0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 0.00000 2.06538 R21 2.97085 0.00000 -0.00001 -0.00001 -0.00002 2.97083 R22 2.77605 0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 -0.00000 0.00000 0.00000 0.00001 2.79507 R24 2.77682 -0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 -0.00000 -0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 -0.00000 -0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 -0.00000 0.00000 -0.00000 0.00000 2.04476 R28 2.73731 0.00000 0.00000 0.00000 0.00001 2.73732 R29 2.55281 -0.00000 -0.00000 -0.00000 -0.00001 2.55281 R30 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 -0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 -0.00000 -0.00000 0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 0.00000 2.04106 R36 2.78907 -0.00000 -0.00000 0.00000 -0.00000 2.78907 R37 2.64653 -0.00000 -0.00000 0.00000 0.00000 2.64653 R38 2.64549 -0.00000 -0.00000 0.00000 0.00000 2.64549 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 0.00000 -0.00000 0.00000 2.04908 R41 2.64502 0.00000 -0.00000 0.00000 0.00000 2.64502 R42 2.04837 -0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 -0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 0.00000 -0.00000 0.00000 0.00000 1.55395 A2 1.86584 0.00000 -0.00000 -0.00000 -0.00001 1.86583 A3 1.79405 -0.00000 -0.00000 0.00000 0.00000 1.79405 A4 1.79344 -0.00000 -0.00000 0.00000 0.00000 1.79344 A5 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 -0.00000 -0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 0.00000 -0.00000 0.00000 0.00000 1.94978 A9 2.00075 0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 -0.00000 -0.00000 0.00000 0.00000 2.15859 A11 2.12384 -0.00000 0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 0.00000 0.00000 -0.00000 0.00000 1.92659 A13 2.21247 0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 -0.00000 -0.00000 0.00000 -0.00000 2.14412 A15 1.92536 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 -0.00000 -0.00000 -0.00000 -0.00000 1.88917 A17 1.90510 0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 -0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 -0.00000 0.00000 0.00000 0.00000 1.87637 A20 1.90636 0.00000 -0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00702 -0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 0.00000 0.00000 -0.00000 0.00000 2.00702 A24 2.11542 0.00000 -0.00000 0.00000 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-0.03395 D40 -2.58420 0.00000 0.00001 -0.00000 0.00000 -2.58420 D41 2.44756 0.00000 0.00002 0.00000 0.00002 2.44759 D42 -0.10267 0.00000 0.00001 -0.00000 0.00001 -0.10266 D43 0.07935 -0.00000 -0.00001 -0.00000 -0.00001 0.07933 D44 2.67346 -0.00000 -0.00001 -0.00000 -0.00001 2.67346 D45 -2.39484 -0.00000 -0.00001 0.00000 -0.00001 -2.39485 D46 0.19927 0.00000 -0.00000 0.00000 -0.00000 0.19927 D47 -2.89186 -0.00000 -0.00002 -0.00003 -0.00005 -2.89191 D48 0.26654 -0.00000 -0.00002 -0.00002 -0.00004 0.26650 D49 -0.27038 -0.00000 -0.00002 -0.00002 -0.00004 -0.27041 D50 2.88802 0.00000 -0.00001 -0.00002 -0.00003 2.88799 D51 2.28733 -0.00000 -0.00002 -0.00003 -0.00006 2.28727 D52 -0.83746 -0.00000 -0.00002 -0.00003 -0.00005 -0.83751 D53 0.05081 -0.00000 0.00003 0.00004 0.00007 0.05089 D54 3.08341 0.00000 0.00002 0.00003 0.00006 3.08346 D55 -2.52208 0.00000 0.00002 0.00003 0.00005 -2.52202 D56 0.51052 0.00000 0.00002 0.00002 0.00004 0.51055 D57 1.21004 0.00000 0.00004 0.00004 0.00008 1.21012 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3.05888 0.00000 0.00005 -0.00003 0.00003 3.05891 D77 1.26681 -0.00000 0.00005 -0.00004 0.00001 1.26682 D78 -1.89098 0.00000 0.00005 -0.00003 0.00002 -1.89097 D79 -2.68236 -0.00000 0.00005 -0.00004 0.00001 -2.68235 D80 0.44303 0.00000 0.00005 -0.00003 0.00002 0.44305 D81 0.00812 -0.00000 -0.00000 0.00000 -0.00000 0.00812 D82 3.13974 -0.00000 -0.00001 0.00000 -0.00001 3.13974 D83 -3.12163 0.00000 0.00000 -0.00000 0.00000 -3.12163 D84 0.00999 -0.00000 -0.00000 -0.00000 -0.00000 0.00998 D85 -2.95344 -0.00000 0.00002 -0.00004 -0.00002 -2.95346 D86 0.18855 -0.00000 0.00003 -0.00004 -0.00002 0.18854 D87 0.19854 0.00000 0.00003 -0.00004 -0.00001 0.19853 D88 -2.94265 0.00000 0.00003 -0.00004 -0.00001 -2.94266 D89 -3.13238 0.00000 0.00000 0.00000 0.00001 -3.13238 D90 0.02163 0.00000 0.00001 -0.00000 0.00000 0.02164 D91 0.00881 0.00000 0.00000 -0.00000 0.00000 0.00882 D92 -3.12035 -0.00000 0.00000 -0.00000 -0.00000 -3.12036 D93 3.13436 -0.00000 -0.00001 0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 -0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 -0.00000 0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 0.00000 -0.00000 0.00000 0.00000 3.12460 D100 -0.01075 0.00000 -0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 -0.00000 -0.00000 0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 -0.00000 0.00000 0.00000 3.13403 D104 -0.00419 -0.00000 -0.00000 0.00000 -0.00000 -0.00419 D105 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 0.00000 0.00000 -0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000420 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.059017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702849 5.253440 7.299975 2 9 0 -1.095091 8.018715 3.886629 3 9 0 3.921107 9.708284 4.018079 4 8 0 3.114611 5.637899 4.848986 5 1 0 3.291247 5.419323 3.912295 6 7 0 5.239055 7.464273 0.932084 7 7 0 4.373473 6.037499 2.444574 8 7 0 4.968094 7.082803 3.068158 9 7 0 2.058785 7.509279 8.470582 10 7 0 -0.511661 9.399497 15.388709 11 6 0 4.559904 6.315747 1.166697 12 6 0 5.473142 7.920340 2.151355 13 6 0 4.956314 7.167530 4.518567 14 6 0 3.554944 6.926155 5.049151 15 6 0 2.442623 8.032160 4.944369 16 6 0 1.083247 7.559931 4.602618 17 6 0 0.139072 8.436341 4.210737 18 6 0 0.379405 9.855946 4.369445 19 6 0 1.668160 10.259546 4.336094 20 6 0 2.682271 9.397525 4.456941 21 6 0 3.103858 7.548847 6.300874 22 6 0 2.323001 6.880693 7.361962 23 6 0 1.047550 5.474349 8.868854 24 6 0 1.335546 6.724882 9.341056 25 6 0 0.939869 7.282839 10.648893 26 6 0 0.403827 6.470891 11.656240 27 6 0 0.026639 7.010278 12.875416 28 6 0 0.187903 8.381325 13.106364 29 6 0 0.728937 9.202102 12.110893 30 6 0 1.100548 8.651699 10.894301 31 6 0 -0.198975 8.944589 14.368660 32 1 0 4.193089 5.666441 0.385218 33 1 0 5.989661 8.831716 2.412233 34 1 0 0.852072 6.506175 4.686055 35 1 0 -0.453370 10.488358 4.671830 36 1 0 3.744844 8.323871 6.708290 37 1 0 0.485832 4.683667 9.344112 38 1 0 0.287401 5.404424 11.498562 39 1 0 -0.386176 6.374530 13.650247 40 1 0 0.854434 10.263528 12.292066 41 1 0 1.520028 9.281002 10.118658 42 1 0 5.344795 8.140598 4.805517 43 1 0 5.602134 6.386960 4.928650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208276 0.000000 3 F 5.961303 5.294730 0.000000 4 O 2.854510 4.931126 4.231887 0.000000 5 H 3.745250 5.098770 4.336254 0.977940 0.000000 6 N 7.612001 7.011286 4.036823 4.815706 4.105780 7 N 5.596597 5.992490 4.019355 2.743285 1.925503 8 N 5.649483 6.189348 2.981892 2.948642 2.508295 9 N 2.566286 5.587403 5.303644 4.211031 5.163803 10 N 9.355291 11.599344 12.208030 11.763725 12.728392 11 C 6.848967 6.502084 4.477471 4.013427 3.154579 12 C 6.916340 6.794302 3.014998 4.248461 3.757215 13 C 4.688816 6.143562 2.788830 2.416778 2.489225 14 C 3.360720 4.916092 2.989552 1.376067 1.905917 15 C 3.717180 3.692480 2.419363 2.488604 2.934665 16 C 3.602713 2.338435 3.607015 2.807373 3.151827 17 C 4.703152 1.342615 3.994840 4.134304 4.373520 18 C 5.614496 2.404718 3.562150 5.050072 5.326484 19 C 5.817808 3.585931 2.341110 4.869795 5.122673 20 C 5.120112 4.061383 1.350514 3.804655 4.061229 21 C 2.868783 4.866264 3.246878 2.399961 3.205510 22 C 1.742522 5.005635 4.661627 2.913114 3.869536 23 C 1.714526 5.990599 7.050784 4.523144 5.441019 24 C 2.542846 6.110055 6.627209 4.952302 5.916139 25 C 3.989468 7.100055 7.664088 6.408919 7.374512 26 C 4.706027 8.062839 9.010742 7.374343 8.331367 27 C 6.081258 9.114467 10.044826 8.708764 9.670902 28 C 6.767044 9.315635 9.914361 9.180212 10.145694 29 C 6.299633 8.506821 8.714345 8.433877 9.385727 30 C 4.982982 7.370818 7.506953 7.048777 7.999739 31 C 8.198038 10.560930 11.166594 10.608404 11.573449 32 H 7.361096 6.764460 5.441337 4.592294 3.648926 33 H 7.420973 7.282069 2.761526 4.940055 4.601745 34 H 3.020884 2.591969 4.485384 2.428895 2.780203 35 H 6.241858 2.669735 4.491320 6.024020 6.347769 36 H 3.734619 5.610691 3.030660 3.326957 4.057060 37 H 2.446277 6.588321 8.087924 5.294072 6.157612 38 H 4.433331 8.166231 9.364008 7.229418 8.159336 39 H 6.778409 9.926436 11.065498 9.500544 10.452922 40 H 7.123325 8.915784 8.841472 9.050098 9.981229 41 H 4.919314 6.875347 6.569993 6.601843 7.521218 42 H 5.274635 6.506254 2.259332 3.352478 3.524236 43 H 4.702390 6.971459 3.832255 2.599078 2.703608 6 7 8 9 10 6 N 0.000000 7 N 2.252230 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181998 6.620928 6.150783 0.000000 10 N 15.678323 14.237914 13.681767 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811968 15.410902 12 C 1.322655 2.200077 1.340549 7.194403 14.602511 13 C 3.609829 2.432719 1.452929 4.912320 12.370950 14 C 4.480630 2.871154 2.438414 3.779512 11.382493 15 C 4.923511 3.735751 3.286252 3.585375 10.939910 16 C 5.545513 4.219069 4.204076 3.989409 11.057463 17 C 6.140383 5.177251 5.143637 4.763509 11.238246 18 C 6.414962 5.851346 5.517221 5.014627 11.064651 19 C 5.670284 5.359315 4.752780 4.981019 11.298301 20 C 4.764370 4.266095 3.537180 4.479232 11.388799 21 C 5.778419 4.332107 3.760721 2.408604 9.954176 22 C 7.084297 5.394082 5.047189 1.301525 8.877406 23 C 9.193521 7.256051 7.183721 2.306980 7.768297 24 C 9.300263 7.567230 7.257600 1.376982 6.865846 25 C 10.626960 8.980610 8.586859 2.459327 5.390087 26 C 11.805666 10.039956 9.744851 3.737052 4.831788 27 C 13.039117 11.342122 10.982055 4.876596 3.509242 28 C 13.212426 11.691291 11.193835 5.074558 2.595219 29 C 12.178957 10.804402 10.209453 4.229186 3.510288 30 C 10.852786 9.431011 8.869489 2.845655 4.833025 31 C 14.570692 13.097415 12.564481 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562968 16.160914 33 H 2.150385 3.228120 2.128976 7.341949 14.525099 34 H 5.852851 4.200496 4.460014 4.096952 11.170402 35 H 7.452146 6.933198 6.600139 5.442090 10.772210 36 H 6.027946 4.878724 4.035734 2.571386 9.727511 37 H 10.054209 8.034317 8.076764 3.349824 7.731183 38 H 11.849570 9.953466 9.787622 4.091073 5.633147 39 H 13.949281 12.179284 11.880676 5.839043 3.491192 40 H 12.494395 11.279009 10.588658 4.862107 3.493131 41 H 10.075952 8.806477 8.150508 2.478995 5.649357 42 H 3.933456 3.307649 2.068635 4.962774 12.160874 43 H 4.155114 2.793271 2.085098 5.134219 12.484658 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481050 2.537229 0.000000 14 C 4.056598 3.614569 1.517768 0.000000 15 C 4.658300 4.122800 2.692125 1.572096 0.000000 16 C 5.043877 5.040810 3.893802 2.590434 1.479086 17 C 5.771209 5.741047 4.991038 3.827764 2.451107 18 C 6.345642 5.883252 5.310171 4.373754 2.813112 19 C 5.827591 4.972209 4.517280 3.896139 2.435373 20 C 4.883500 3.909830 3.185585 2.686995 1.469434 21 C 5.477260 4.792706 2.598772 1.469025 1.584592 22 C 6.610916 6.176948 3.886066 2.620848 2.680475 23 C 8.506926 8.407945 6.088538 4.794257 4.887761 24 C 8.796819 8.380968 6.046677 4.835979 4.718629 25 C 10.195683 9.652208 7.329803 6.190553 5.946540 26 C 11.283951 10.869301 8.494517 7.334196 7.186339 27 C 12.574854 12.062259 9.703780 8.585245 8.353606 28 C 12.881640 12.172037 9.897540 8.852862 8.474895 29 C 11.949175 11.105981 8.924887 7.939424 7.460868 30 C 10.585371 9.802732 7.597346 6.570185 6.130798 31 C 14.277589 13.508684 11.258742 10.247889 9.829946 32 H 1.080213 3.136533 4.463223 4.873026 5.426474 33 H 3.150503 1.079563 2.876451 4.063539 4.430856 34 H 5.115678 5.457001 4.160558 2.759300 2.219281 35 H 7.404698 6.933329 6.349493 5.375708 3.807093 36 H 5.950305 4.890348 2.756750 2.177708 2.211852 37 H 9.280725 9.331938 7.031406 5.735407 5.865081 38 H 11.217496 10.981440 8.580654 7.388329 7.382915 39 H 13.427814 12.997910 10.609365 9.477108 9.302804 40 H 12.372926 11.386703 9.318685 8.419657 7.841555 41 H 9.908137 8.997579 6.901872 5.948621 5.402227 42 H 4.145738 2.666376 1.086333 2.176648 2.907515 43 H 3.904306 3.175100 1.092950 2.120433 3.562224 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448526 0.000000 19 C 2.775082 2.382835 1.350887 0.000000 20 C 2.440256 2.729900 2.349679 1.336453 0.000000 21 C 2.639520 3.734471 4.059035 3.642730 2.644889 22 C 3.100377 4.137609 4.645950 4.582723 3.860397 23 C 4.748863 5.594352 6.315813 6.620362 6.126059 24 C 4.818066 5.539026 5.952704 6.136297 5.728112 25 C 6.054319 6.589514 6.809292 7.017309 6.771124 26 C 7.169463 7.705102 8.034710 8.338885 8.098543 27 C 8.358093 8.781968 8.976292 9.282907 9.144509 28 C 8.590112 8.895931 8.862557 9.090463 9.059086 29 C 7.693923 7.959070 7.776870 7.902395 7.901689 30 C 6.385728 6.755800 6.674129 6.776241 6.670659 31 C 9.946705 10.176246 10.057305 10.289203 10.331936 32 H 5.571615 6.224308 6.926053 6.563635 5.725600 33 H 5.521605 6.133542 6.029486 4.941185 3.929352 34 H 1.082038 2.111833 3.397738 3.856977 3.429581 35 H 3.307819 2.185033 1.088529 2.160084 3.326910 36 H 3.478729 4.387711 4.375343 3.699564 2.711156 37 H 5.577774 6.368229 7.177123 7.587396 7.136472 38 H 7.268674 7.894739 8.405285 8.762401 8.441841 39 H 9.242509 9.676327 9.941813 10.298889 10.152376 40 H 8.154103 8.316143 7.947307 7.997478 8.091979 41 H 5.794787 6.125685 5.889399 5.866647 5.780953 42 H 4.305710 5.247931 5.271402 4.269420 2.964862 43 H 4.680010 5.878810 6.294717 5.551954 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093611 4.721439 3.029356 2.508523 1.400482 27 C 7.279006 5.973964 4.410655 3.779734 2.421918 28 C 7.450537 6.309413 5.210181 4.270647 2.794868 29 C 6.490749 5.521080 4.950604 3.765181 2.421881 30 C 5.131189 4.136214 3.768394 2.486044 1.399935 31 C 8.828701 7.727473 6.621500 5.706019 4.230254 32 H 6.302767 7.324384 9.050050 9.460069 10.887572 33 H 5.009506 6.461479 8.796837 8.608608 9.784783 34 H 2.960632 3.076423 4.312619 4.685148 6.013846 35 H 4.893708 5.287749 6.708805 6.258246 6.923998 36 H 1.085133 2.128775 4.479197 3.910619 4.947725 37 H 4.931998 3.482963 1.080081 2.211014 2.943518 38 H 6.288635 4.840919 2.738262 2.738074 2.162428 39 H 8.220258 6.865739 5.072240 4.653622 3.404636 40 H 6.951530 6.156799 5.889984 4.632703 3.404676 41 H 4.481557 3.742408 4.034334 2.678142 2.147181 42 H 2.758272 4.153795 6.487365 6.216868 7.367779 43 H 3.078045 4.113088 6.091166 6.147137 7.433740 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918121 13.235191 13.610278 12.727636 11.354136 33 H 11.055619 12.180044 12.174879 11.039765 9.791900 34 H 6.984672 8.246277 8.652104 7.900089 6.573228 35 H 8.102889 8.923356 8.717349 7.641464 6.671366 36 H 6.251251 7.320111 7.320552 6.249409 4.962102 37 H 2.923496 4.253714 5.283557 5.303813 4.304212 38 H 1.084329 2.131311 3.384799 3.871984 3.401637 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084066 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610081 9.730554 9.775252 8.706404 7.439633 43 H 8.502347 9.727577 10.008316 9.124565 7.809116 31 32 33 34 35 31 C 0.000000 32 H 15.019093 0.000000 33 H 13.463584 4.165985 0.000000 34 H 10.040090 5.510422 6.080562 0.000000 35 H 9.822243 7.950818 7.025873 4.190724 0.000000 36 H 8.638303 6.873434 4.873727 3.970086 5.143653 37 H 6.623481 9.745327 9.774937 5.015292 7.510443 38 H 4.583316 11.782593 11.261593 6.924085 8.543968 39 H 2.675138 14.051052 13.152263 9.050267 9.876238 40 H 2.676101 13.192909 11.226386 8.483461 7.734914 41 H 4.596810 10.721482 8.920116 6.136693 5.917765 42 H 11.083028 5.194894 2.573189 4.782277 6.256881 43 H 11.371373 4.811168 3.529782 4.757746 7.318233 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589673 2.280465 0.000000 39 H 8.309995 4.707676 2.454498 0.000000 40 H 6.579916 6.321483 4.956013 4.302101 0.000000 41 H 4.182884 4.775455 4.295505 4.955130 2.476303 42 H 2.492785 7.493914 8.823873 10.686079 8.984352 43 H 3.219979 6.969509 8.507380 10.579521 9.580622 41 42 43 41 H 0.000000 42 H 6.645211 0.000000 43 H 7.209386 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251291 0.0642730 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1507381328 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1166123489 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000045 -0.000044 0.000029 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. B after Tr= 0.000062 -0.000051 0.000036 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2861 1721. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2047 1920. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 4 cycles NFock= 4 Conv=0.78D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001574 -0.000000464 0.000000103 2 9 -0.000000138 -0.000002624 -0.000000188 3 9 -0.000001240 0.000001162 0.000000012 4 8 0.000001595 0.000000623 -0.000000113 5 1 0.000001770 0.000000592 0.000000429 6 7 0.000000490 0.000002101 -0.000000087 7 7 0.000001426 0.000001193 0.000000225 8 7 0.000000752 0.000001826 0.000000145 9 7 -0.000000069 0.000000080 0.000000034 10 7 -0.000001776 -0.000001393 -0.000000177 11 6 0.000001182 0.000001301 0.000000559 12 6 -0.000000209 0.000002080 0.000000121 13 6 0.000000376 0.000002030 0.000000024 14 6 0.000000452 0.000000399 0.000000228 15 6 -0.000000229 0.000000569 -0.000000063 16 6 0.000000189 -0.000000830 0.000000056 17 6 -0.000000596 -0.000001695 -0.000000233 18 6 -0.000001644 -0.000001601 -0.000000107 19 6 -0.000001513 -0.000000212 -0.000000387 20 6 -0.000001596 -0.000000128 -0.000000034 21 6 0.000000470 0.000000518 -0.000000052 22 6 0.000000318 0.000000182 0.000000080 23 6 0.000001586 -0.000000634 -0.000000019 24 6 0.000000456 -0.000000429 0.000000040 25 6 0.000000035 -0.000000593 -0.000000033 26 6 0.000000583 -0.000001020 -0.000000220 27 6 0.000000073 -0.000001184 0.000000106 28 6 -0.000000874 -0.000001201 -0.000000289 29 6 -0.000001463 -0.000000473 -0.000000196 30 6 -0.000000935 -0.000000733 -0.000000168 31 6 -0.000001447 -0.000001169 -0.000000113 32 1 0.000001773 0.000001072 0.000000266 33 1 -0.000000686 0.000002523 0.000000204 34 1 0.000000904 -0.000001105 0.000000038 35 1 -0.000002007 -0.000002074 -0.000000380 36 1 -0.000000547 0.000001181 0.000000039 37 1 0.000002057 -0.000001060 0.000000090 38 1 0.000001380 -0.000001029 0.000000085 39 1 0.000000565 -0.000001424 -0.000000057 40 1 -0.000002254 -0.000000649 -0.000000248 41 1 -0.000001446 -0.000000254 -0.000000145 42 1 -0.000000273 0.000002192 0.000000165 43 1 0.000000938 0.000002356 0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002624 RMS 0.000001018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000076 Search for a local minimum. Step number 92 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 92 DE= -1.19D-10 DEPred=-2.06D-11 R= 5.76D+00 Trust test= 5.76D+00 RLast= 2.80D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00180 0.00263 0.00287 0.00917 0.01106 Eigenvalues --- 0.01245 0.01541 0.01555 0.01588 0.01812 Eigenvalues --- 0.01878 0.01951 0.01980 0.02068 0.02099 Eigenvalues --- 0.02119 0.02149 0.02153 0.02163 0.02198 Eigenvalues --- 0.02213 0.02228 0.02235 0.02251 0.02381 Eigenvalues --- 0.02461 0.02540 0.02552 0.02598 0.02778 Eigenvalues --- 0.02916 0.03403 0.04992 0.05321 0.05533 Eigenvalues --- 0.05720 0.06026 0.06553 0.06944 0.07321 Eigenvalues --- 0.07704 0.08276 0.09162 0.10169 0.12205 Eigenvalues --- 0.13018 0.14831 0.15813 0.15878 0.15961 Eigenvalues --- 0.16000 0.16003 0.16009 0.16028 0.16117 Eigenvalues --- 0.16823 0.17796 0.19564 0.20379 0.20869 Eigenvalues --- 0.22031 0.22531 0.22825 0.22949 0.23850 Eigenvalues --- 0.23998 0.24445 0.24615 0.24740 0.24999 Eigenvalues --- 0.25053 0.25426 0.25643 0.26021 0.27903 Eigenvalues --- 0.29163 0.29900 0.30458 0.30813 0.32315 Eigenvalues --- 0.33221 0.33923 0.34366 0.34753 0.34968 Eigenvalues --- 0.35072 0.35180 0.35265 0.35343 0.35416 Eigenvalues --- 0.35426 0.35454 0.35619 0.35698 0.35777 Eigenvalues --- 0.35997 0.36196 0.36845 0.40661 0.41512 Eigenvalues --- 0.42297 0.42554 0.44400 0.45833 0.46625 Eigenvalues --- 0.46672 0.47903 0.48518 0.49095 0.50444 Eigenvalues --- 0.50662 0.51319 0.52252 0.52629 0.53389 Eigenvalues --- 0.54942 0.56532 0.56859 0.58463 0.61259 Eigenvalues --- 0.64664 0.68765 1.28409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-8.58051074D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.49173 0.50827 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 -0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 -0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 -0.00000 -0.00000 0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 0.00000 -0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97083 0.00000 0.00001 0.00000 0.00001 2.97084 R22 2.77605 -0.00000 -0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 -0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 -0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99445 R26 2.54456 0.00000 0.00000 -0.00000 0.00000 2.54457 R27 2.04476 0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 0.00000 -0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 0.00000 0.00000 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0.00882 -0.00000 -0.00000 0.00000 -0.00000 0.00881 D92 -3.12036 0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 0.00000 0.00000 -0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 -0.00000 0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12460 -0.00000 -0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 -0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 -0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 -0.00000 0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 -0.00000 0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D111 -3.13899 0.00000 -0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-4.033194D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702854 5.253436 7.299979 2 9 0 -1.095072 8.018737 3.886601 3 9 0 3.921141 9.708290 4.018135 4 8 0 3.114599 5.637902 4.848983 5 1 0 3.291248 5.419319 3.912296 6 7 0 5.239011 7.464280 0.932082 7 7 0 4.373486 6.037477 2.444578 8 7 0 4.968087 7.082794 3.068158 9 7 0 2.058784 7.509278 8.470584 10 7 0 -0.511667 9.399492 15.388711 11 6 0 4.559894 6.315734 1.166700 12 6 0 5.473101 7.920349 2.151352 13 6 0 4.956314 7.167517 4.518567 14 6 0 3.554943 6.926151 5.049155 15 6 0 2.442628 8.032170 4.944379 16 6 0 1.083253 7.559948 4.602623 17 6 0 0.139089 8.436360 4.210719 18 6 0 0.379430 9.855964 4.369413 19 6 0 1.668187 10.259563 4.336080 20 6 0 2.682288 9.397532 4.456956 21 6 0 3.103864 7.548842 6.300879 22 6 0 2.323003 6.880690 7.361966 23 6 0 1.047555 5.474345 8.868858 24 6 0 1.335546 6.724879 9.341059 25 6 0 0.939868 7.282837 10.648895 26 6 0 0.403854 6.470882 11.656252 27 6 0 0.026664 7.010268 12.875428 28 6 0 0.187898 8.381321 13.106365 29 6 0 0.728903 9.202105 12.110884 30 6 0 1.100517 8.651701 10.894292 31 6 0 -0.198981 8.944585 14.368662 32 1 0 4.193088 5.666422 0.385222 33 1 0 5.989599 8.831738 2.412227 34 1 0 0.852069 6.506195 4.686071 35 1 0 -0.453349 10.488384 4.671771 36 1 0 3.744856 8.323860 6.708296 37 1 0 0.485837 4.683663 9.344117 38 1 0 0.287453 5.404412 11.498583 39 1 0 -0.386127 6.374517 13.650268 40 1 0 0.854377 10.263535 12.292048 41 1 0 1.519974 9.281009 10.118641 42 1 0 5.344805 8.140580 4.805520 43 1 0 5.602128 6.386939 4.928644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208304 0.000000 3 F 5.961294 5.294741 0.000000 4 O 2.854509 4.931114 4.231888 0.000000 5 H 3.745252 5.098768 4.336270 0.977940 0.000000 6 N 7.611988 7.011220 4.036841 4.815693 4.105767 7 N 5.596599 5.992492 4.019399 2.743287 1.925502 8 N 5.649478 6.189324 2.981909 2.948639 2.508288 9 N 2.566286 5.587419 5.303615 4.211031 5.163805 10 N 9.355290 11.599369 12.207995 11.763725 12.728395 11 C 6.848961 6.502055 4.477513 4.013421 3.154572 12 C 6.916325 6.794238 3.014994 4.248448 3.757201 13 C 4.688812 6.143552 2.788824 2.416777 2.489218 14 C 3.360718 4.916088 2.989548 1.376066 1.905919 15 C 3.717188 3.692478 2.419361 2.488607 2.934679 16 C 3.602726 2.338434 3.607022 2.807369 3.151838 17 C 4.703180 1.342615 3.994848 4.134297 4.373522 18 C 5.614529 2.404717 3.562152 5.050068 5.326486 19 C 5.817835 3.585935 2.341109 4.869798 5.122683 20 C 5.120118 4.061383 1.350515 3.804655 4.061240 21 C 2.868783 4.866272 3.246857 2.399960 3.205512 22 C 1.742523 5.005651 4.661606 2.913113 3.869538 23 C 1.714526 5.990632 7.050766 4.523142 5.441020 24 C 2.542846 6.110080 6.627183 4.952302 5.916141 25 C 3.989467 7.100080 7.664058 6.408919 7.374513 26 C 4.706027 8.062885 9.010713 7.374341 8.331368 27 C 6.081258 9.114511 10.044795 8.708763 9.670903 28 C 6.767043 9.315660 9.914327 9.180211 10.145695 29 C 6.299632 8.506825 8.714309 8.433877 9.385729 30 C 4.982981 7.370819 7.506919 7.048778 7.999741 31 C 8.198038 10.560955 11.166559 10.608404 11.573451 32 H 7.361093 6.764442 5.441388 4.592289 3.648921 33 H 7.420953 7.281985 2.761485 4.940040 4.601729 34 H 3.020887 2.591967 4.485394 2.428892 2.780219 35 H 6.241905 2.669730 4.491319 6.024022 6.347773 36 H 3.734617 5.610701 3.030625 3.326956 4.057060 37 H 2.446277 6.588359 8.087909 5.294071 6.157613 38 H 4.433331 8.166293 9.363982 7.229415 8.159335 39 H 6.778409 9.926492 11.065468 9.500542 10.452922 40 H 7.123324 8.915772 8.841435 9.050099 9.981232 41 H 4.919313 6.875326 6.569957 6.601844 7.521221 42 H 5.274631 6.506249 2.259316 3.352478 3.524232 43 H 4.702382 6.971449 3.832246 2.599077 2.703593 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181985 6.620936 6.150783 0.000000 10 N 15.678312 14.237923 13.681769 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410901 12 C 1.322655 2.200078 1.340549 7.194389 14.602499 13 C 3.609829 2.432717 1.452929 4.912323 12.370956 14 C 4.480620 2.871163 2.438413 3.779512 11.382493 15 C 4.923493 3.735776 3.286253 3.585370 10.939904 16 C 5.545479 4.219089 4.204068 3.989405 11.057459 17 C 6.140325 5.177259 5.143618 4.763524 11.238266 18 C 6.414899 5.851352 5.517201 5.014655 11.064689 19 C 5.670237 5.359332 4.752770 4.981040 11.298324 20 C 4.764350 4.266121 3.537181 4.479227 11.388794 21 C 5.778407 4.332116 3.760720 2.408604 9.954177 22 C 7.084284 5.394089 5.047187 1.301525 8.877407 23 C 9.193507 7.256054 7.183718 2.306980 7.768296 24 C 9.300250 7.567236 7.257599 1.376982 6.865846 25 C 10.626947 8.980617 8.586858 2.459327 5.390087 26 C 11.805652 10.039959 9.744846 3.737050 4.831788 27 C 13.039103 11.342127 10.982052 4.876595 3.509242 28 C 13.212414 11.691299 11.193836 5.074558 2.595220 29 C 12.178946 10.804413 10.209458 4.229188 3.510289 30 C 10.852775 9.431022 8.869494 2.845658 4.833025 31 C 14.570680 13.097424 12.564483 6.476490 1.159833 32 H 2.150652 2.100278 3.131275 8.562969 16.160916 33 H 2.150385 3.228120 2.128976 7.341927 14.525079 34 H 5.852830 4.200520 4.460013 4.096935 11.170383 35 H 7.452076 6.933203 6.600120 5.442138 10.772274 36 H 6.027937 4.878731 4.035733 2.571389 9.727516 37 H 10.054194 8.034318 8.076760 3.349824 7.731182 38 H 11.849554 9.953465 9.787613 4.091070 5.633147 39 H 13.949266 12.179286 11.880670 5.839041 3.491192 40 H 12.494385 11.279023 10.588666 4.862110 3.493132 41 H 10.075941 8.806491 8.150517 2.479000 5.649358 42 H 3.933459 3.307651 2.068636 4.962779 12.160882 43 H 4.155120 2.793254 2.085096 5.134225 12.484669 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056598 3.614557 1.517768 0.000000 15 C 4.658307 4.122774 2.692129 1.572101 0.000000 16 C 5.043874 5.040772 3.893798 2.590433 1.479084 17 C 5.771188 5.740988 4.991030 3.827762 2.451105 18 C 6.345619 5.883187 5.310166 4.373756 2.813112 19 C 5.827583 4.972155 4.517281 3.896146 2.435378 20 C 4.883509 3.909797 3.185586 2.686997 1.469433 21 C 5.477260 4.792690 2.598772 1.469024 1.584592 22 C 6.610913 6.176933 3.886066 2.620847 2.680474 23 C 8.506921 8.407930 6.088535 4.794254 4.887764 24 C 8.796815 8.380954 6.046678 4.835977 4.718626 25 C 10.195680 9.652195 7.329806 6.190552 5.946536 26 C 11.283946 10.869285 8.494512 7.334192 7.186339 27 C 12.574851 12.062244 9.703778 8.585242 8.353605 28 C 12.881638 12.172024 9.897544 8.852861 8.474888 29 C 11.949175 11.105971 8.924899 7.939426 7.460858 30 C 10.585371 9.802722 7.597357 6.570187 6.130787 31 C 14.277589 13.508672 11.258747 10.247889 9.829939 32 H 1.080213 3.136533 4.463221 4.873029 5.426489 33 H 3.150503 1.079563 2.876452 4.063520 4.430813 34 H 5.115683 5.456975 4.160557 2.759298 2.219280 35 H 7.404670 6.933262 6.349494 5.375716 3.807097 36 H 5.950306 4.890337 2.756750 2.177707 2.211851 37 H 9.280719 9.331924 7.031402 5.735405 5.865085 38 H 11.217489 10.981422 8.580642 7.388323 7.382919 39 H 13.427809 12.997893 10.609358 9.477103 9.302805 40 H 12.372928 11.386696 9.318702 8.419661 7.841541 41 H 9.908138 8.997572 6.901891 5.948625 5.402210 42 H 4.145740 2.666378 1.086333 2.176649 2.907519 43 H 3.904298 3.175113 1.092950 2.120433 3.562228 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448524 0.000000 19 C 2.775088 2.382840 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639520 3.734481 4.059053 3.642748 2.644889 22 C 3.100378 4.137626 4.645977 4.582745 3.860397 23 C 4.748872 5.594382 6.315852 6.620391 6.126062 24 C 4.818067 5.539049 5.952740 6.136322 5.728111 25 C 6.054317 6.589535 6.809329 7.017334 6.771121 26 C 7.169473 7.705140 8.034762 8.338918 8.098544 27 C 8.358101 8.782003 8.976342 9.282940 9.144509 28 C 8.590108 8.895951 8.862594 9.090487 9.059081 29 C 7.693909 7.959074 7.776891 7.902408 7.901678 30 C 6.385712 6.755802 6.674148 6.776253 6.670649 31 C 9.946701 10.176266 10.057343 10.289226 10.331931 32 H 5.571622 6.224298 6.926040 6.563638 5.725619 33 H 5.521549 6.133462 6.029396 4.941102 3.929292 34 H 1.082038 2.111833 3.397736 3.856983 3.429582 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478728 4.387722 4.375364 3.699582 2.711154 37 H 5.577786 6.368261 7.177165 7.587427 7.136477 38 H 7.268694 7.894789 8.405346 8.762441 8.441846 39 H 9.242522 9.676371 9.941872 10.298927 10.152379 40 H 8.154080 8.316134 7.947316 7.997482 8.091964 41 H 5.794759 6.125669 5.889400 5.866647 5.780936 42 H 4.305708 5.247929 5.271403 4.269424 2.964865 43 H 4.680007 5.878803 6.294716 5.551958 4.220382 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539836 1.475911 0.000000 26 C 6.093609 4.721437 3.029357 2.508523 1.400482 27 C 7.279005 5.973963 4.410656 3.779734 2.421918 28 C 7.450538 6.309413 5.210181 4.270647 2.794868 29 C 6.490752 5.521081 4.950602 3.765181 2.421881 30 C 5.131192 4.136215 3.768392 2.486044 1.399935 31 C 8.828703 7.727473 6.621499 5.706019 4.230254 32 H 6.302770 7.324385 9.050047 9.460068 10.887571 33 H 5.009481 6.461457 8.796816 8.608587 9.784762 34 H 2.960625 3.076412 4.312614 4.685135 6.013830 35 H 4.893737 5.287791 6.708863 6.258303 6.924059 36 H 1.085133 2.128776 4.479196 3.910621 4.947728 37 H 4.931998 3.482963 1.080081 2.211013 2.943517 38 H 6.288630 4.840916 2.738265 2.738073 2.162428 39 H 8.220255 6.865737 5.072241 4.653622 3.404636 40 H 6.951536 6.156801 5.889982 4.632703 3.404676 41 H 4.481563 3.742411 4.034331 2.678142 2.147181 42 H 2.758274 4.153796 6.487364 6.216870 7.367783 43 H 3.078047 4.113090 6.091162 6.147140 7.433746 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918119 13.235190 13.610279 12.727638 11.354137 33 H 11.055595 12.180021 12.174859 11.039748 9.791882 34 H 6.984667 8.246270 8.652085 7.900060 6.573198 35 H 8.102968 8.923435 8.717412 7.641507 6.671406 36 H 6.251247 7.320109 7.320556 6.249419 4.962113 37 H 2.923499 4.253715 5.283555 5.303810 4.304208 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610077 9.730552 9.775258 8.706419 7.439648 43 H 8.502342 9.727575 10.008325 9.124585 7.809136 31 32 33 34 35 31 C 0.000000 32 H 15.019094 0.000000 33 H 13.463565 4.165985 0.000000 34 H 10.040071 5.510438 6.080521 0.000000 35 H 9.822306 7.950798 7.025780 4.190722 0.000000 36 H 8.638307 6.873438 4.873707 3.970078 5.143688 37 H 6.623480 9.745323 9.774917 5.015291 7.510504 38 H 4.583317 11.782590 11.261567 6.924091 8.544058 39 H 2.675138 14.051051 13.152238 9.050265 9.876327 40 H 2.676101 13.192912 11.226370 8.483425 7.734941 41 H 4.596811 10.721484 8.920100 6.136653 5.917782 42 H 11.083035 5.194896 2.573190 4.782276 6.256889 43 H 11.371383 4.811155 3.529805 4.757744 7.318239 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589663 2.280474 0.000000 39 H 8.309990 4.707680 2.454498 0.000000 40 H 6.579931 6.321478 4.956013 4.302101 0.000000 41 H 4.182904 4.775450 4.295504 4.955130 2.476303 42 H 2.492787 7.493911 8.823861 10.686072 8.984374 43 H 3.219982 6.969504 8.507363 10.579512 9.580650 41 42 43 41 H 0.000000 42 H 6.645236 0.000000 43 H 7.209416 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251289 0.0642731 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1505313174 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1164055413 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000026 0.000027 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2460 1724. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 3.05D-15 for 2359 1842. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001692 -0.000000345 0.000000109 2 9 -0.000000162 -0.000002589 -0.000000199 3 9 -0.000001420 0.000001036 -0.000000072 4 8 0.000001578 0.000000584 0.000000119 5 1 0.000001737 0.000000635 0.000000266 6 7 0.000000486 0.000001890 0.000000129 7 7 0.000001329 0.000001392 0.000000258 8 7 0.000000610 0.000001822 0.000000130 9 7 -0.000000034 0.000000042 -0.000000002 10 7 -0.000001772 -0.000001411 -0.000000268 11 6 0.000001227 0.000001331 0.000000247 12 6 -0.000000032 0.000002087 0.000000188 13 6 0.000000375 0.000001961 0.000000170 14 6 0.000000491 0.000000825 0.000000100 15 6 -0.000000058 0.000000117 0.000000106 16 6 0.000000066 -0.000000921 -0.000000089 17 6 -0.000000479 -0.000001768 -0.000000185 18 6 -0.000001446 -0.000001259 -0.000000319 19 6 -0.000001947 -0.000000744 -0.000000199 20 6 -0.000001170 0.000000352 -0.000000025 21 6 0.000000117 0.000000676 -0.000000047 22 6 0.000000454 0.000000173 0.000000076 23 6 0.000001424 -0.000000649 0.000000078 24 6 0.000000520 -0.000000475 0.000000019 25 6 0.000000022 -0.000000659 -0.000000051 26 6 0.000000585 -0.000000971 -0.000000041 27 6 0.000000078 -0.000001190 -0.000000071 28 6 -0.000000900 -0.000001077 -0.000000181 29 6 -0.000001440 -0.000000675 -0.000000181 30 6 -0.000000986 -0.000000552 -0.000000144 31 6 -0.000001407 -0.000001217 -0.000000166 32 1 0.000001741 0.000001060 0.000000224 33 1 -0.000000665 0.000002483 0.000000121 34 1 0.000000911 -0.000001119 -0.000000023 35 1 -0.000001991 -0.000002105 -0.000000256 36 1 -0.000000523 0.000001124 0.000000053 37 1 0.000002023 -0.000001069 0.000000103 38 1 0.000001345 -0.000001068 0.000000042 39 1 0.000000518 -0.000001419 -0.000000059 40 1 -0.000002219 -0.000000615 -0.000000226 41 1 -0.000001383 -0.000000269 -0.000000127 42 1 -0.000000292 0.000002193 0.000000134 43 1 0.000000995 0.000002383 0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002589 RMS 0.000001007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000033 Search for a local minimum. Step number 93 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 93 DE= -2.68D-11 DEPred=-4.03D-11 R= 6.65D-01 Trust test= 6.65D-01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00180 0.00187 0.00305 0.00904 0.01106 Eigenvalues --- 0.01244 0.01545 0.01569 0.01591 0.01812 Eigenvalues --- 0.01878 0.01964 0.01988 0.02070 0.02099 Eigenvalues --- 0.02119 0.02152 0.02155 0.02163 0.02198 Eigenvalues --- 0.02213 0.02228 0.02236 0.02255 0.02384 Eigenvalues --- 0.02460 0.02541 0.02559 0.02604 0.02783 Eigenvalues --- 0.02911 0.03395 0.05000 0.05326 0.05530 Eigenvalues --- 0.05747 0.06024 0.06557 0.06925 0.07330 Eigenvalues --- 0.07681 0.08279 0.09180 0.10126 0.12200 Eigenvalues --- 0.13078 0.15000 0.15816 0.15875 0.15965 Eigenvalues --- 0.16000 0.16002 0.16010 0.16035 0.16122 Eigenvalues --- 0.16799 0.17837 0.19572 0.20428 0.20868 Eigenvalues --- 0.22026 0.22609 0.22840 0.22948 0.23850 Eigenvalues --- 0.23999 0.24445 0.24621 0.24788 0.25001 Eigenvalues --- 0.25057 0.25469 0.25756 0.26023 0.27969 Eigenvalues --- 0.29164 0.30127 0.30547 0.30938 0.32357 Eigenvalues --- 0.33223 0.33842 0.34402 0.34767 0.34970 Eigenvalues --- 0.35084 0.35183 0.35269 0.35347 0.35415 Eigenvalues --- 0.35425 0.35454 0.35624 0.35678 0.35778 Eigenvalues --- 0.35998 0.36184 0.36787 0.40699 0.41563 Eigenvalues --- 0.42307 0.42552 0.44445 0.45833 0.46629 Eigenvalues --- 0.46786 0.47935 0.48529 0.49178 0.50625 Eigenvalues --- 0.50862 0.51319 0.52232 0.52686 0.53421 Eigenvalues --- 0.55053 0.56516 0.56868 0.58473 0.61231 Eigenvalues --- 0.64684 0.68646 1.28461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.31862881D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.67626 0.32374 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 -0.00000 0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 -0.00000 0.00000 3.23998 R3 2.53717 0.00000 -0.00000 0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 -0.00000 0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 0.00000 2.60039 R7 2.56014 0.00000 -0.00000 0.00000 -0.00000 2.56014 R8 2.49946 0.00000 -0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 -0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 0.00000 2.49640 R11 2.53327 -0.00000 -0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 0.00000 2.60212 R15 2.19177 -0.00000 -0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 0.00000 -0.00000 0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 -0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 0.00000 -0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 -0.00000 0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 0.00000 -0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 -0.00000 0.00000 2.79507 R24 2.77683 -0.00000 0.00000 -0.00000 0.00000 2.77683 R25 2.99445 -0.00000 -0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 -0.00000 -0.00000 0.00000 -0.00000 2.54456 R27 2.04476 0.00000 0.00000 -0.00000 0.00000 2.04476 R28 2.73731 0.00000 0.00000 -0.00000 0.00000 2.73732 R29 2.55281 -0.00000 -0.00000 0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 -0.00000 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-0.00000 -0.00000 0.02164 D91 0.00881 0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12035 -0.00000 -0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 -0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 -0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 -0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 0.00000 0.00000 0.00000 0.00000 3.12459 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-9.325091D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702840 5.253443 7.299974 2 9 0 -1.095076 8.018718 3.886587 3 9 0 3.921127 9.708291 4.018122 4 8 0 3.114604 5.637903 4.848988 5 1 0 3.291253 5.419320 3.912301 6 7 0 5.239027 7.464278 0.932087 7 7 0 4.373491 6.037482 2.444583 8 7 0 4.968091 7.082799 3.068164 9 7 0 2.058781 7.509281 8.470584 10 7 0 -0.511648 9.399487 15.388721 11 6 0 4.559905 6.315735 1.166705 12 6 0 5.473112 7.920350 2.151357 13 6 0 4.956313 7.167526 4.518572 14 6 0 3.554942 6.926156 5.049156 15 6 0 2.442622 8.032168 4.944373 16 6 0 1.083250 7.559940 4.602613 17 6 0 0.139082 8.436347 4.210707 18 6 0 0.379416 9.855952 4.369402 19 6 0 1.668172 10.259555 4.336070 20 6 0 2.682277 9.397531 4.456947 21 6 0 3.103854 7.548848 6.300877 22 6 0 2.322995 6.880696 7.361964 23 6 0 1.047544 5.474351 8.868855 24 6 0 1.335542 6.724883 9.341059 25 6 0 0.939868 7.282838 10.648897 26 6 0 0.403836 6.470887 11.656247 27 6 0 0.026651 7.010271 12.875425 28 6 0 0.187908 8.381319 13.106372 29 6 0 0.728933 9.202100 12.110898 30 6 0 1.100541 8.651698 10.894304 31 6 0 -0.198965 8.944581 14.368671 32 1 0 4.193101 5.666421 0.385228 33 1 0 5.989612 8.831738 2.412232 34 1 0 0.852070 6.506185 4.686059 35 1 0 -0.453365 10.488369 4.671762 36 1 0 3.744842 8.323870 6.708294 37 1 0 0.485826 4.683669 9.344112 38 1 0 0.287416 5.404419 11.498570 39 1 0 -0.386155 6.374521 13.650258 40 1 0 0.854425 10.263526 12.292070 41 1 0 1.520013 9.281004 10.118659 42 1 0 5.344799 8.140591 4.805523 43 1 0 5.602129 6.386952 4.928653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208291 0.000000 3 F 5.961293 5.294739 0.000000 4 O 2.854509 4.931116 4.231888 0.000000 5 H 3.745250 5.098766 4.336267 0.977940 0.000000 6 N 7.611990 7.011229 4.036838 4.815696 4.105770 7 N 5.596598 5.992487 4.019390 2.743287 1.925502 8 N 5.649480 6.189327 2.981905 2.948639 2.508290 9 N 2.566286 5.587430 5.303622 4.211031 5.163804 10 N 9.355291 11.599397 12.208005 11.763724 12.728394 11 C 6.848961 6.502056 4.477505 4.013422 3.154573 12 C 6.916328 6.794248 3.014996 4.248451 3.757204 13 C 4.688816 6.143553 2.788825 2.416777 2.489220 14 C 3.360719 4.916088 2.989548 1.376067 1.905918 15 C 3.717182 3.692479 2.419361 2.488607 2.934676 16 C 3.602718 2.338434 3.607020 2.807370 3.151834 17 C 4.703167 1.342615 3.994846 4.134298 4.373520 18 C 5.614516 2.404717 3.562152 5.050069 5.326485 19 C 5.817825 3.585934 2.341109 4.869797 5.122680 20 C 5.120113 4.061383 1.350514 3.804655 4.061237 21 C 2.868783 4.866271 3.246860 2.399960 3.205511 22 C 1.742523 5.005652 4.661609 2.913113 3.869537 23 C 1.714526 5.990628 7.050769 4.523142 5.441019 24 C 2.542846 6.110088 6.627189 4.952301 5.916140 25 C 3.989468 7.100095 7.664066 6.408918 7.374513 26 C 4.706027 8.062886 9.010720 7.374341 8.331367 27 C 6.081259 9.114518 10.044804 8.708762 9.670902 28 C 6.767044 9.315683 9.914336 9.180211 10.145695 29 C 6.299633 8.506862 8.714320 8.433876 9.385729 30 C 4.982982 7.370855 7.506929 7.048777 7.999741 31 C 8.198038 10.560981 11.166570 10.608404 11.573451 32 H 7.361091 6.764439 5.441378 4.592289 3.648922 33 H 7.420958 7.282000 2.761495 4.940043 4.601732 34 H 3.020881 2.591967 4.485391 2.428892 2.780214 35 H 6.241887 2.669731 4.491319 6.024021 6.347771 36 H 3.734619 5.610700 3.030631 3.326956 4.057060 37 H 2.446276 6.588353 8.087911 5.294070 6.157612 38 H 4.433331 8.166280 9.363988 7.229416 8.159334 39 H 6.778409 9.926491 11.065476 9.500541 10.452921 40 H 7.123325 8.915821 8.841446 9.050098 9.981232 41 H 4.919314 6.875375 6.569968 6.601843 7.521222 42 H 5.274635 6.506250 2.259319 3.352478 3.524233 43 H 4.702388 6.971450 3.832247 2.599077 2.703596 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181988 6.620934 6.150782 0.000000 10 N 15.678315 14.237921 13.681766 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410902 12 C 1.322655 2.200078 1.340549 7.194392 14.602500 13 C 3.609829 2.432717 1.452929 4.912320 12.370949 14 C 4.480622 2.871161 2.438413 3.779511 11.382493 15 C 4.923496 3.735770 3.286253 3.585375 10.939913 16 C 5.545484 4.219082 4.204068 3.989415 11.057476 17 C 6.140334 5.177254 5.143620 4.763533 11.238287 18 C 6.414909 5.851349 5.517204 5.014661 11.064707 19 C 5.670245 5.359326 4.752771 4.981044 11.298338 20 C 4.764354 4.266115 3.537181 4.479232 11.388804 21 C 5.778409 4.332114 3.760720 2.408604 9.954177 22 C 7.084287 5.394087 5.047187 1.301525 8.877407 23 C 9.193509 7.256053 7.183719 2.306980 7.768297 24 C 9.300253 7.567234 7.257598 1.376982 6.865846 25 C 10.626950 8.980615 8.586857 2.459327 5.390087 26 C 11.805655 10.039958 9.744847 3.737051 4.831788 27 C 13.039106 11.342125 10.982052 4.876596 3.509242 28 C 13.212417 11.691297 11.193834 5.074558 2.595220 29 C 12.178949 10.804410 10.209454 4.229187 3.510289 30 C 10.852778 9.431019 8.869490 2.845656 4.833025 31 C 14.570684 13.097422 12.564480 6.476490 1.159833 32 H 2.150652 2.100278 3.131275 8.562969 16.160918 33 H 2.150385 3.228120 2.128975 7.341931 14.525081 34 H 5.852831 4.200512 4.460011 4.096948 11.170403 35 H 7.452088 6.933200 6.600123 5.442140 10.772292 36 H 6.027939 4.878730 4.035733 2.571386 9.727512 37 H 10.054197 8.034317 8.076761 3.349824 7.731183 38 H 11.849558 9.953465 9.787616 4.091072 5.633147 39 H 13.949269 12.179285 11.880671 5.839042 3.491192 40 H 12.494388 11.279019 10.588660 4.862108 3.493132 41 H 10.075944 8.806487 8.150511 2.478996 5.649358 42 H 3.933459 3.307650 2.068635 4.962775 12.160874 43 H 4.155119 2.793257 2.085097 5.134219 12.484657 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056598 3.614559 1.517768 0.000000 15 C 4.658305 4.122780 2.692128 1.572100 0.000000 16 C 5.043871 5.040778 3.893799 2.590433 1.479085 17 C 5.771188 5.740997 4.991032 3.827763 2.451106 18 C 6.345620 5.883198 5.310167 4.373755 2.813112 19 C 5.827582 4.972165 4.517280 3.896145 2.435377 20 C 4.883507 3.909804 3.185585 2.686996 1.469433 21 C 5.477259 4.792694 2.598772 1.469024 1.584592 22 C 6.610913 6.176936 3.886066 2.620847 2.680475 23 C 8.506921 8.407933 6.088536 4.794255 4.887763 24 C 8.796816 8.380957 6.046676 4.835977 4.718630 25 C 10.195681 9.652197 7.329802 6.190552 5.946542 26 C 11.283947 10.869289 8.494513 7.334193 7.186341 27 C 12.574851 12.062248 9.703777 8.585243 8.353609 28 C 12.881639 12.172026 9.897539 8.852861 8.474896 29 C 11.949176 11.105971 8.924889 7.939424 7.460869 30 C 10.585372 9.802722 7.597348 6.570185 6.130798 31 C 14.277590 13.508674 11.258741 10.247888 9.829948 32 H 1.080213 3.136533 4.463221 4.873028 5.426485 33 H 3.150503 1.079563 2.876452 4.063524 4.430822 34 H 5.115678 5.456978 4.160557 2.759299 2.219280 35 H 7.404672 6.933274 6.349494 5.375715 3.807096 36 H 5.950306 4.890339 2.756750 2.177707 2.211851 37 H 9.280719 9.331927 7.031404 5.735405 5.865083 38 H 11.217490 10.981427 8.580647 7.388325 7.382918 39 H 13.427809 12.997897 10.609360 9.477105 9.302807 40 H 12.372929 11.386694 9.318689 8.419658 7.841555 41 H 9.908140 8.997570 6.901877 5.948622 5.402225 42 H 4.145740 2.666378 1.086333 2.176649 2.907519 43 H 3.904299 3.175111 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639520 3.734480 4.059050 3.642744 2.644888 22 C 3.100381 4.137626 4.645974 4.582741 3.860397 23 C 4.748871 5.594378 6.315845 6.620385 6.126061 24 C 4.818074 5.539055 5.952742 6.136323 5.728114 25 C 6.054329 6.589547 6.809337 7.017340 6.771127 26 C 7.169477 7.705141 8.034760 8.338917 8.098547 27 C 8.358107 8.782008 8.976345 9.282942 9.144514 28 C 8.590123 8.895969 8.862610 9.090497 9.059090 29 C 7.693932 7.959103 7.776918 7.902426 7.901691 30 C 6.385735 6.755831 6.674173 6.776270 6.670661 31 C 9.946718 10.176286 10.057360 10.289239 10.331940 32 H 5.571617 6.224295 6.926039 6.563635 5.725614 33 H 5.521560 6.133477 6.029413 4.941119 3.929305 34 H 1.082038 2.111832 3.397737 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478729 4.387721 4.375361 3.699578 2.711153 37 H 5.577783 6.368255 7.177156 7.587420 7.136475 38 H 7.268689 7.894779 8.405334 8.762433 8.441845 39 H 9.242525 9.676370 9.941868 10.298925 10.152381 40 H 8.154109 8.316173 7.947353 7.997508 8.091981 41 H 5.794790 6.125709 5.889438 5.866673 5.780953 42 H 4.305709 5.247929 5.271403 4.269424 2.964865 43 H 4.680007 5.878804 6.294716 5.551957 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093610 4.721439 3.029356 2.508523 1.400482 27 C 7.279006 5.973964 4.410655 3.779734 2.421918 28 C 7.450537 6.309413 5.210181 4.270647 2.794868 29 C 6.490751 5.521081 4.950603 3.765181 2.421881 30 C 5.131190 4.136214 3.768393 2.486044 1.399935 31 C 8.828702 7.727474 6.621500 5.706019 4.230254 32 H 6.302769 7.324384 9.050047 9.460068 10.887572 33 H 5.009487 6.461461 8.796820 8.608591 9.784766 34 H 2.960628 3.076418 4.312618 4.685146 6.013845 35 H 4.893731 5.287784 6.708851 6.258302 6.924064 36 H 1.085133 2.128776 4.479196 3.910619 4.947725 37 H 4.931998 3.482963 1.080081 2.211013 2.943518 38 H 6.288633 4.840918 2.738263 2.738074 2.162428 39 H 8.220257 6.865738 5.072240 4.653622 3.404636 40 H 6.951533 6.156800 5.889983 4.632703 3.404676 41 H 4.481560 3.742409 4.034333 2.678142 2.147181 42 H 2.758274 4.153796 6.487364 6.216868 7.367779 43 H 3.078047 4.113089 6.091163 6.147136 7.433739 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918119 13.235190 13.610281 12.727640 11.354139 33 H 11.055601 12.180026 12.174861 11.039748 9.791882 34 H 6.984674 8.246280 8.652104 7.900086 6.573224 35 H 8.102961 8.923433 8.717426 7.641535 6.671432 36 H 6.251249 7.320109 7.320552 6.249411 4.962104 37 H 2.923497 4.253715 5.283556 5.303812 4.304210 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610078 9.730551 9.775252 8.706407 7.439637 43 H 8.502341 9.727572 10.008314 9.124568 7.809120 31 32 33 34 35 31 C 0.000000 32 H 15.019096 0.000000 33 H 13.463567 4.165985 0.000000 34 H 10.040090 5.510430 6.080528 0.000000 35 H 9.822323 7.950799 7.025799 4.190722 0.000000 36 H 8.638303 6.873437 4.873711 3.970081 5.143681 37 H 6.623481 9.745322 9.774922 5.015292 7.510491 38 H 4.583317 11.782588 11.261575 6.924090 8.544038 39 H 2.675138 14.051051 13.152245 9.050271 9.876317 40 H 2.676101 13.192916 11.226369 8.483456 7.734983 41 H 4.596810 10.721487 8.920099 6.136685 5.917823 42 H 11.083028 5.194896 2.573190 4.782276 6.256888 43 H 11.371371 4.811158 3.529801 4.757743 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589669 2.280468 0.000000 39 H 8.309993 4.707677 2.454498 0.000000 40 H 6.579919 6.321482 4.956013 4.302101 0.000000 41 H 4.182889 4.775453 4.295504 4.955130 2.476303 42 H 2.492787 7.493912 8.823867 10.686074 8.984358 43 H 3.219982 6.969505 8.507370 10.579513 9.580627 41 42 43 41 H 0.000000 42 H 6.645219 0.000000 43 H 7.209394 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251286 0.0642730 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1503078443 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1161820746 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000007 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1944 1859. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1278 226. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001709 -0.000000326 0.000000175 2 9 -0.000000138 -0.000002577 -0.000000188 3 9 -0.000001413 0.000001127 -0.000000017 4 8 0.000001575 0.000000646 0.000000110 5 1 0.000001761 0.000000593 0.000000223 6 7 0.000000399 0.000001975 0.000000043 7 7 0.000001472 0.000001386 0.000000224 8 7 0.000000583 0.000001786 0.000000144 9 7 -0.000000086 0.000000063 -0.000000096 10 7 -0.000001817 -0.000001367 -0.000000176 11 6 0.000001165 0.000001276 0.000000336 12 6 -0.000000023 0.000002065 0.000000280 13 6 0.000000456 0.000001943 0.000000092 14 6 0.000000416 0.000000679 0.000000153 15 6 -0.000000159 0.000000318 -0.000000112 16 6 0.000000157 -0.000000930 -0.000000019 17 6 -0.000000526 -0.000001729 -0.000000154 18 6 -0.000001526 -0.000001522 -0.000000202 19 6 -0.000001675 -0.000000451 -0.000000204 20 6 -0.000001330 0.000000103 -0.000000146 21 6 0.000000199 0.000000650 0.000000085 22 6 0.000000488 0.000000146 0.000000065 23 6 0.000001505 -0.000000699 0.000000050 24 6 0.000000468 -0.000000493 0.000000047 25 6 0.000000038 -0.000000630 -0.000000043 26 6 0.000000594 -0.000000988 0.000000002 27 6 0.000000164 -0.000000988 0.000000013 28 6 -0.000000944 -0.000001035 -0.000000071 29 6 -0.000001580 -0.000000768 -0.000000068 30 6 -0.000001023 -0.000000518 -0.000000108 31 6 -0.000001282 -0.000001380 -0.000000526 32 1 0.000001751 0.000001067 0.000000209 33 1 -0.000000680 0.000002532 0.000000119 34 1 0.000000906 -0.000001110 0.000000016 35 1 -0.000002036 -0.000002045 -0.000000351 36 1 -0.000000519 0.000001125 0.000000059 37 1 0.000002004 -0.000001078 0.000000112 38 1 0.000001411 -0.000001102 0.000000061 39 1 0.000000594 -0.000001435 -0.000000067 40 1 -0.000002295 -0.000000627 -0.000000284 41 1 -0.000001446 -0.000000247 -0.000000184 42 1 -0.000000303 0.000002179 0.000000134 43 1 0.000000986 0.000002385 0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002577 RMS 0.000001014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000073 Search for a local minimum. Step number 94 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 94 DE= -1.09D-11 DEPred=-9.33D-12 R= 1.17D+00 Trust test= 1.17D+00 RLast= 5.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00184 0.00261 0.00386 0.00889 0.01107 Eigenvalues --- 0.01225 0.01542 0.01550 0.01593 0.01812 Eigenvalues --- 0.01878 0.01948 0.01976 0.02064 0.02099 Eigenvalues --- 0.02118 0.02145 0.02154 0.02163 0.02198 Eigenvalues --- 0.02213 0.02227 0.02239 0.02252 0.02380 Eigenvalues --- 0.02463 0.02541 0.02559 0.02599 0.02782 Eigenvalues --- 0.02903 0.03395 0.04953 0.05329 0.05513 Eigenvalues --- 0.05706 0.05974 0.06539 0.06884 0.07318 Eigenvalues --- 0.07660 0.08276 0.09151 0.10094 0.12210 Eigenvalues --- 0.13048 0.14701 0.15794 0.15869 0.15954 Eigenvalues --- 0.16000 0.16003 0.16009 0.16028 0.16121 Eigenvalues --- 0.16767 0.17790 0.19566 0.20397 0.20868 Eigenvalues --- 0.22027 0.22389 0.22842 0.22953 0.23848 Eigenvalues --- 0.23986 0.24442 0.24607 0.24739 0.25001 Eigenvalues --- 0.25061 0.25442 0.25671 0.26023 0.27925 Eigenvalues --- 0.29157 0.29862 0.30435 0.30817 0.32273 Eigenvalues --- 0.33211 0.33888 0.34352 0.34752 0.34957 Eigenvalues --- 0.35073 0.35174 0.35266 0.35345 0.35415 Eigenvalues --- 0.35424 0.35455 0.35617 0.35681 0.35777 Eigenvalues --- 0.35998 0.36184 0.36803 0.40701 0.41539 Eigenvalues --- 0.42333 0.42552 0.44402 0.45828 0.46626 Eigenvalues --- 0.46634 0.47882 0.48442 0.49099 0.50519 Eigenvalues --- 0.50663 0.51331 0.52193 0.52639 0.53361 Eigenvalues --- 0.54975 0.56489 0.56867 0.58445 0.61248 Eigenvalues --- 0.64690 0.68601 1.28415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.36801624D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83591967D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56015 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54456 0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 -0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 0.00000 0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86584 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94977 -0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 -0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 -0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 -0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 0.00000 0.00000 -0.00000 -0.00000 1.90511 A18 1.96091 0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 -0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 -0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00703 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 -0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 0.00000 0.00000 -0.00000 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2.10217 A63 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A64 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 -0.00000 0.00000 0.00000 0.00000 2.09943 A66 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A67 2.09649 0.00000 0.00000 0.00000 0.00000 2.09649 A68 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A69 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 0.00000 0.00000 -0.00000 -0.00000 2.08892 A71 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A72 2.09956 -0.00000 0.00000 0.00000 0.00000 2.09956 A73 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A74 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A75 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A76 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A77 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D2 3.13356 -0.00000 0.00000 -0.00001 -0.00001 3.13355 D3 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00838 D4 3.12251 0.00000 0.00000 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2.44758 -0.00000 0.00000 0.00001 0.00001 2.44759 D42 -0.10266 -0.00000 0.00000 0.00001 0.00001 -0.10265 D43 0.07934 0.00000 0.00000 -0.00001 -0.00001 0.07933 D44 2.67346 0.00000 0.00000 -0.00000 -0.00000 2.67346 D45 -2.39485 0.00000 0.00000 -0.00001 -0.00001 -2.39486 D46 0.19927 0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89189 -0.00000 0.00000 0.00001 0.00001 -2.89189 D48 0.26651 -0.00000 0.00000 0.00001 0.00001 0.26652 D49 -0.27040 0.00000 0.00000 0.00001 0.00001 -0.27039 D50 2.88801 0.00000 0.00000 0.00001 0.00001 2.88801 D51 2.28729 -0.00000 0.00000 0.00001 0.00001 2.28730 D52 -0.83749 0.00000 0.00000 0.00001 0.00001 -0.83748 D53 0.05086 -0.00000 0.00000 -0.00001 -0.00001 0.05084 D54 3.08344 0.00000 0.00000 -0.00001 -0.00001 3.08343 D55 -2.52204 -0.00000 0.00000 -0.00001 -0.00001 -2.52206 D56 0.51054 0.00000 0.00000 -0.00001 -0.00001 0.51053 D57 1.21008 0.00000 0.00000 -0.00001 -0.00001 1.21007 D58 -2.04052 0.00000 0.00000 -0.00001 -0.00001 -2.04053 D59 -0.22674 0.00000 0.00000 -0.00000 -0.00000 -0.22674 D60 -2.56738 0.00000 0.00000 -0.00000 -0.00000 -2.56738 D61 2.28238 0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 0.00000 0.00000 0.00000 0.00000 -0.05826 D63 3.13134 0.00000 0.00000 -0.00000 -0.00000 3.13134 D64 -0.20466 0.00000 0.00000 -0.00000 -0.00000 -0.20466 D65 -0.02725 -0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 0.00000 0.00000 -0.00000 -0.00000 -2.84013 D68 0.47926 -0.00000 0.00000 -0.00001 -0.00001 0.47926 D69 0.49219 -0.00000 0.00000 -0.00000 -0.00000 0.49219 D70 -2.47161 -0.00000 0.00000 -0.00000 -0.00000 -2.47161 D71 -0.25770 -0.00000 0.00000 0.00000 0.00000 -0.25770 D72 2.69418 0.00000 0.00000 0.00000 0.00000 2.69418 D73 2.77576 0.00000 0.00000 0.00001 0.00001 2.77577 D74 -0.25339 0.00000 0.00000 0.00000 0.00000 -0.25339 D75 -0.06649 0.00000 0.00000 0.00006 0.00006 -0.06644 D76 3.05890 0.00000 0.00000 0.00005 0.00005 3.05895 D77 1.26682 0.00000 0.00000 0.00005 0.00005 1.26688 D78 -1.89097 0.00000 0.00000 0.00005 0.00005 -1.89092 D79 -2.68234 0.00000 0.00000 0.00005 0.00005 -2.68229 D80 0.44305 0.00000 0.00000 0.00005 0.00005 0.44309 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D83 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12163 D84 0.00998 0.00000 0.00000 0.00000 0.00000 0.00999 D85 -2.95345 0.00000 0.00000 0.00004 0.00004 -2.95340 D86 0.18855 0.00000 0.00000 0.00004 0.00004 0.18859 D87 0.19854 0.00000 0.00000 0.00005 0.00005 0.19858 D88 -2.94265 0.00000 0.00000 0.00005 0.00005 -2.94261 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13238 D90 0.02164 0.00000 0.00000 0.00000 0.00000 0.02164 D91 0.00882 -0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12035 0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12459 0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000318 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-5.646477D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702907 5.253411 7.299997 2 9 0 -1.095069 8.018787 3.886670 3 9 0 3.921168 9.708282 4.018146 4 8 0 3.114590 5.637897 4.848971 5 1 0 3.291230 5.419318 3.912281 6 7 0 5.238978 7.464279 0.932062 7 7 0 4.373462 6.037471 2.444558 8 7 0 4.968075 7.082782 3.068139 9 7 0 2.058797 7.509270 8.470582 10 7 0 -0.511744 9.399511 15.388669 11 6 0 4.559857 6.315736 1.166680 12 6 0 5.473084 7.920340 2.151332 13 6 0 4.956317 7.167496 4.518548 14 6 0 3.554950 6.926140 5.049149 15 6 0 2.442647 8.032174 4.944397 16 6 0 1.083262 7.559970 4.602658 17 6 0 0.139102 8.436394 4.210771 18 6 0 0.379462 9.855994 4.369467 19 6 0 1.668224 10.259579 4.336118 20 6 0 2.682316 9.397536 4.456979 21 6 0 3.103893 7.548825 6.300884 22 6 0 2.323032 6.880675 7.361972 23 6 0 1.047598 5.474325 8.868871 24 6 0 1.335567 6.724868 9.341061 25 6 0 0.939870 7.282832 10.648888 26 6 0 0.403894 6.470874 11.656262 27 6 0 0.026684 7.010266 12.875429 28 6 0 0.187860 8.381330 13.106340 29 6 0 0.728828 9.202118 12.110843 30 6 0 1.100463 8.651708 10.894260 31 6 0 -0.199040 8.944599 14.368627 32 1 0 4.193039 5.666430 0.385202 33 1 0 5.989588 8.831725 2.412208 34 1 0 0.852065 6.506219 4.686107 35 1 0 -0.453305 10.488424 4.671838 36 1 0 3.744901 8.323831 6.708301 37 1 0 0.485887 4.683640 9.344134 38 1 0 0.287540 5.404395 11.498612 39 1 0 -0.386077 6.374510 13.650282 40 1 0 0.854257 10.263557 12.291987 41 1 0 1.519892 9.281019 10.118596 42 1 0 5.344821 8.140553 4.805504 43 1 0 5.602128 6.386909 4.928613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208337 0.000000 3 F 5.961300 5.294743 0.000000 4 O 2.854506 4.931114 4.231887 0.000000 5 H 3.745252 5.098775 4.336270 0.977940 0.000000 6 N 7.611986 7.011229 4.036841 4.815690 4.105764 7 N 5.596597 5.992506 4.019403 2.743287 1.925500 8 N 5.649472 6.189330 2.981908 2.948637 2.508285 9 N 2.566286 5.587372 5.303609 4.211033 5.163806 10 N 9.355289 11.599252 12.207983 11.763727 12.728394 11 C 6.848961 6.502070 4.477516 4.013419 3.154569 12 C 6.916320 6.794241 3.014991 4.248446 3.757198 13 C 4.688801 6.143553 2.788823 2.416777 2.489217 14 C 3.360714 4.916087 2.989548 1.376066 1.905919 15 C 3.717202 3.692478 2.419360 2.488609 2.934684 16 C 3.602750 2.338434 3.607023 2.807370 3.151846 17 C 4.703210 1.342615 3.994849 4.134297 4.373528 18 C 5.614560 2.404717 3.562152 5.050068 5.326491 19 C 5.817860 3.585936 2.341109 4.869798 5.122686 20 C 5.120134 4.061384 1.350515 3.804656 4.061242 21 C 2.868783 4.866269 3.246858 2.399961 3.205514 22 C 1.742523 5.005640 4.661606 2.913114 3.869540 23 C 1.714526 5.990629 7.050768 4.523141 5.441019 24 C 2.542846 6.110040 6.627180 4.952302 5.916141 25 C 3.989467 7.100014 7.664051 6.408920 7.374513 26 C 4.706028 8.062846 9.010707 7.374343 8.331369 27 C 6.081259 9.114452 10.044788 8.708765 9.670904 28 C 6.767042 9.315560 9.914316 9.180213 10.145695 29 C 6.299631 8.506697 8.714297 8.433879 9.385728 30 C 4.982980 7.370703 7.506908 7.048779 7.999739 31 C 8.198037 10.560844 11.166548 10.608406 11.573451 32 H 7.361095 6.764462 5.441393 4.592287 3.648919 33 H 7.420946 7.281982 2.761476 4.940037 4.601725 34 H 3.020906 2.591967 4.485395 2.428894 2.780231 35 H 6.241941 2.669729 4.491319 6.024023 6.347779 36 H 3.734612 5.610700 3.030628 3.326957 4.057060 37 H 2.446277 6.588364 8.087912 5.294069 6.157612 38 H 4.433332 8.166292 9.363977 7.229417 8.159338 39 H 6.778410 9.926451 11.065461 9.500544 10.452925 40 H 7.123323 8.915616 8.841421 9.050100 9.981230 41 H 4.919312 6.875184 6.569945 6.601844 7.521218 42 H 5.274620 6.506248 2.259313 3.352478 3.524230 43 H 4.702362 6.971450 3.832244 2.599079 2.703593 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181984 6.620939 6.150787 0.000000 10 N 15.678310 14.237927 13.681780 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410898 12 C 1.322655 2.200078 1.340549 7.194390 14.602506 13 C 3.609829 2.432717 1.452929 4.912332 12.370978 14 C 4.480620 2.871165 2.438413 3.779513 11.382497 15 C 4.923495 3.735784 3.286256 3.585352 10.939874 16 C 5.545486 4.219102 4.204073 3.989370 11.057395 17 C 6.140331 5.177271 5.143622 4.763484 11.238176 18 C 6.414900 5.851361 5.517203 5.014621 11.064603 19 C 5.670237 5.359338 4.752771 4.981018 11.298268 20 C 4.764351 4.266128 3.537182 4.479212 11.388761 21 C 5.778407 4.332118 3.760719 2.408605 9.954180 22 C 7.084284 5.394091 5.047187 1.301525 8.877407 23 C 9.193504 7.256053 7.183715 2.306980 7.768295 24 C 9.300248 7.567237 7.257600 1.376982 6.865846 25 C 10.626945 8.980619 8.586863 2.459327 5.390087 26 C 11.805649 10.039960 9.744846 3.737048 4.831788 27 C 13.039101 11.342128 10.982055 4.876593 3.509241 28 C 13.212411 11.691301 11.193845 5.074559 2.595220 29 C 12.178944 10.804416 10.209471 4.229190 3.510289 30 C 10.852773 9.431024 8.869505 2.845661 4.833025 31 C 14.570678 13.097427 12.564493 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562968 16.160906 33 H 2.150385 3.228120 2.128975 7.341928 14.525090 34 H 5.852840 4.200536 4.460020 4.096897 11.170315 35 H 7.452077 6.933212 6.600122 5.442102 10.772168 36 H 6.027937 4.878733 4.035732 2.571399 9.727533 37 H 10.054192 8.034316 8.076756 3.349824 7.731178 38 H 11.849551 9.953464 9.787608 4.091066 5.633147 39 H 13.949264 12.179288 11.880671 5.839039 3.491191 40 H 12.494384 11.279027 10.588683 4.862114 3.493132 41 H 10.075939 8.806494 8.150531 2.479005 5.649358 42 H 3.933459 3.307651 2.068635 4.962789 12.160909 43 H 4.155120 2.793252 2.085096 5.134241 12.484710 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056599 3.614556 1.517768 0.000000 15 C 4.658313 4.122774 2.692128 1.572102 0.000000 16 C 5.043885 5.040774 3.893799 2.590432 1.479084 17 C 5.771200 5.740989 4.991031 3.827762 2.451105 18 C 6.345627 5.883185 5.310165 4.373756 2.813111 19 C 5.827588 4.972151 4.517280 3.896148 2.435378 20 C 4.883515 3.909795 3.185585 2.686998 1.469433 21 C 5.477261 4.792689 2.598770 1.469023 1.584592 22 C 6.610914 6.176932 3.886067 2.620847 2.680471 23 C 8.506920 8.407927 6.088532 4.794252 4.887765 24 C 8.796814 8.380954 6.046683 4.835977 4.718615 25 C 10.195678 9.652196 7.329817 6.190553 5.946517 26 C 11.283945 10.869283 8.494516 7.334191 7.186327 27 C 12.574849 12.062245 9.703786 8.585243 8.353588 28 C 12.881635 12.172029 9.897563 8.852864 8.474862 29 C 11.949171 11.105979 8.924925 7.939431 7.460824 30 C 10.585366 9.802729 7.597381 6.570191 6.130754 31 C 14.277585 13.508678 11.258768 10.247892 9.829911 32 H 1.080214 3.136533 4.463221 4.873031 5.426497 33 H 3.150503 1.079563 2.876452 4.063518 4.430808 34 H 5.115699 5.456980 4.160559 2.759297 2.219280 35 H 7.404678 6.933259 6.349494 5.375718 3.807097 36 H 5.950307 4.890335 2.756748 2.177707 2.211851 37 H 9.280717 9.331921 7.031398 5.735402 5.865089 38 H 11.217489 10.981416 8.580635 7.388319 7.382916 39 H 13.427808 12.997892 10.609362 9.477102 9.302793 40 H 12.372923 11.386707 9.318736 8.419667 7.841501 41 H 9.908133 8.997581 6.901923 5.948631 5.402169 42 H 4.145740 2.666378 1.086333 2.176649 2.907516 43 H 3.904296 3.175114 1.092950 2.120433 3.562228 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448524 0.000000 19 C 2.775088 2.382840 1.350889 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639517 3.734480 4.059055 3.642752 2.644891 22 C 3.100368 4.137617 4.645974 4.582745 3.860396 23 C 4.748869 5.594383 6.315858 6.620399 6.126066 24 C 4.818040 5.539018 5.952716 6.136309 5.728101 25 C 6.054276 6.589483 6.809284 7.017306 6.771103 26 C 7.169449 7.705110 8.034738 8.338904 8.098533 27 C 8.358066 8.781958 8.976303 9.282915 9.144493 28 C 8.590051 8.895873 8.862522 9.090439 9.059053 29 C 7.693836 7.958973 7.776793 7.902343 7.901642 30 C 6.385643 6.755709 6.674059 6.776195 6.670616 31 C 9.946640 10.176181 10.057262 10.289173 10.331900 32 H 5.571638 6.224313 6.926051 6.563646 5.725626 33 H 5.521546 6.133457 6.029387 4.941092 3.929285 34 H 1.082038 2.111833 3.397736 3.856983 3.429582 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478726 4.387722 4.375368 3.699588 2.711158 37 H 5.577788 6.368268 7.177178 7.587439 7.136484 38 H 7.268690 7.894789 8.405349 8.762444 8.441845 39 H 9.242498 9.676340 9.941846 10.298910 10.152367 40 H 8.153993 8.316011 7.947192 7.997400 8.091919 41 H 5.794673 6.125551 5.889284 5.866569 5.780893 42 H 4.305707 5.247926 5.271400 4.269421 2.964862 43 H 4.680008 5.878804 6.294715 5.551957 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093607 4.721436 3.029358 2.508522 1.400482 27 C 7.279004 5.973961 4.410656 3.779733 2.421918 28 C 7.450540 6.309413 5.210180 4.270647 2.794868 29 C 6.490757 5.521083 4.950600 3.765181 2.421881 30 C 5.131197 4.136217 3.768390 2.486044 1.399935 31 C 8.828705 7.727474 6.621498 5.706019 4.230254 32 H 6.302773 7.324386 9.050046 9.460066 10.887567 33 H 5.009478 6.461454 8.796812 8.608586 9.784765 34 H 2.960619 3.076396 4.312603 4.685101 6.013784 35 H 4.893740 5.287789 6.708873 6.258278 6.924007 36 H 1.085133 2.128778 4.479196 3.910627 4.947738 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288625 4.840912 2.738269 2.738072 2.162428 39 H 8.220253 6.865735 5.072243 4.653622 3.404636 40 H 6.951543 6.156804 5.889979 4.632703 3.404676 41 H 4.481571 3.742414 4.034328 2.678142 2.147181 42 H 2.758271 4.153797 6.487361 6.216877 7.367796 43 H 3.078044 4.113091 6.091157 6.147151 7.433766 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918118 13.235187 13.610271 12.727627 11.354127 33 H 11.055593 12.180022 12.174866 11.039760 9.791893 34 H 6.984637 8.246230 8.652024 7.899985 6.573126 35 H 8.102942 8.923389 8.717325 7.641388 6.671301 36 H 6.251248 7.320114 7.320571 6.249443 4.962138 37 H 2.923502 4.253716 5.283552 5.303805 4.304203 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145007 1.083332 42 H 8.610080 9.730561 9.775280 8.706451 7.439678 43 H 8.502350 9.727592 10.008358 9.124631 7.809178 31 32 33 34 35 31 C 0.000000 32 H 15.019086 0.000000 33 H 13.463574 4.165985 0.000000 34 H 10.040006 5.510457 6.080521 0.000000 35 H 9.822208 7.950810 7.025771 4.190722 0.000000 36 H 8.638323 6.873440 4.873704 3.970073 5.143692 37 H 6.623476 9.745322 9.774913 5.015285 7.510522 38 H 4.583317 11.782592 11.261558 6.924083 8.544065 39 H 2.675138 14.051050 13.152236 9.050236 9.876298 40 H 2.676101 13.192898 11.226389 8.483337 7.734789 41 H 4.596811 10.721471 8.920116 6.136566 5.917644 42 H 11.083060 5.194896 2.573190 4.782275 6.256886 43 H 11.371421 4.811154 3.529808 4.757746 7.318239 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589654 2.280484 0.000000 39 H 8.309990 4.707683 2.454499 0.000000 40 H 6.579963 6.321472 4.956013 4.302101 0.000000 41 H 4.182940 4.775443 4.295504 4.955130 2.476303 42 H 2.492784 7.493907 8.823852 10.686075 8.984417 43 H 3.219977 6.969496 8.507354 10.579521 9.580708 41 42 43 41 H 0.000000 42 H 6.645276 0.000000 43 H 7.209470 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251302 0.0642734 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1514494744 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1173236787 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000005 0.000018 -0.000010 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2659 614. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2359 1842. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001689 -0.000000289 0.000000119 2 9 -0.000000108 -0.000002555 -0.000000179 3 9 -0.000001458 0.000001032 -0.000000098 4 8 0.000001469 0.000000503 0.000000160 5 1 0.000001743 0.000000696 0.000000264 6 7 0.000000469 0.000001824 0.000000208 7 7 0.000001318 0.000001332 0.000000255 8 7 0.000000614 0.000001753 0.000000173 9 7 0.000000081 0.000000065 0.000000098 10 7 -0.000001767 -0.000001393 -0.000000268 11 6 0.000001259 0.000001441 0.000000140 12 6 -0.000000065 0.000002201 0.000000052 13 6 0.000000496 0.000001885 0.000000180 14 6 0.000000724 0.000001069 0.000000183 15 6 -0.000000233 -0.000000154 -0.000000040 16 6 0.000000141 -0.000000949 -0.000000096 17 6 -0.000000571 -0.000001726 -0.000000202 18 6 -0.000001581 -0.000001329 -0.000000321 19 6 -0.000001904 -0.000000642 -0.000000191 20 6 -0.000000981 0.000000326 0.000000053 21 6 -0.000000085 0.000000751 0.000000028 22 6 0.000000527 0.000000113 0.000000017 23 6 0.000001353 -0.000000715 0.000000112 24 6 0.000000530 -0.000000474 -0.000000003 25 6 0.000000004 -0.000000694 -0.000000082 26 6 0.000000562 -0.000001031 0.000000030 27 6 0.000000054 -0.000001355 -0.000000127 28 6 -0.000000896 -0.000000987 -0.000000144 29 6 -0.000001359 -0.000000657 -0.000000288 30 6 -0.000000987 -0.000000410 -0.000000117 31 6 -0.000001416 -0.000001254 -0.000000154 32 1 0.000001754 0.000001062 0.000000268 33 1 -0.000000660 0.000002448 0.000000110 34 1 0.000000930 -0.000001120 -0.000000009 35 1 -0.000002008 -0.000002106 -0.000000288 36 1 -0.000000552 0.000001125 0.000000025 37 1 0.000002020 -0.000001047 0.000000094 38 1 0.000001337 -0.000001041 0.000000040 39 1 0.000000517 -0.000001427 -0.000000071 40 1 -0.000002214 -0.000000597 -0.000000235 41 1 -0.000001392 -0.000000277 -0.000000095 42 1 -0.000000272 0.000002172 0.000000142 43 1 0.000000918 0.000002433 0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002555 RMS 0.000001008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000049 Search for a local minimum. Step number 95 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 95 DE= 5.91D-12 DEPred=-5.65D-11 R=-1.05D-01 Trust test=-1.05D-01 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00176 0.00195 0.00306 0.00926 0.01108 Eigenvalues --- 0.01231 0.01545 0.01569 0.01592 0.01812 Eigenvalues --- 0.01877 0.01964 0.01987 0.02067 0.02098 Eigenvalues --- 0.02118 0.02151 0.02154 0.02163 0.02198 Eigenvalues --- 0.02213 0.02227 0.02237 0.02257 0.02387 Eigenvalues --- 0.02458 0.02541 0.02556 0.02602 0.02789 Eigenvalues --- 0.02911 0.03395 0.05009 0.05345 0.05525 Eigenvalues --- 0.05757 0.06029 0.06554 0.06982 0.07336 Eigenvalues --- 0.07682 0.08283 0.09181 0.10147 0.12190 Eigenvalues --- 0.13066 0.14922 0.15806 0.15871 0.15964 Eigenvalues --- 0.16000 0.16003 0.16010 0.16035 0.16125 Eigenvalues --- 0.16822 0.17834 0.19581 0.20343 0.20877 Eigenvalues --- 0.22022 0.22546 0.22829 0.22955 0.23839 Eigenvalues --- 0.23999 0.24451 0.24616 0.24802 0.25002 Eigenvalues --- 0.25060 0.25466 0.25817 0.26028 0.27944 Eigenvalues --- 0.29101 0.30108 0.30503 0.30919 0.32335 Eigenvalues --- 0.33218 0.33743 0.34416 0.34765 0.34964 Eigenvalues --- 0.35083 0.35185 0.35268 0.35343 0.35414 Eigenvalues --- 0.35422 0.35452 0.35616 0.35679 0.35777 Eigenvalues --- 0.35998 0.36172 0.36755 0.40722 0.41615 Eigenvalues --- 0.42326 0.42550 0.44381 0.45832 0.46628 Eigenvalues --- 0.46805 0.47934 0.48519 0.49154 0.50610 Eigenvalues --- 0.50925 0.51332 0.52234 0.52686 0.53397 Eigenvalues --- 0.54993 0.56484 0.56888 0.58490 0.61226 Eigenvalues --- 0.64707 0.68428 1.28474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-5.33068936D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.63136 0.36864 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 -0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56015 -0.00000 -0.00000 0.00000 -0.00000 2.56015 R8 2.49946 -0.00000 -0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 -0.00000 -0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 -0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 -0.00000 0.00000 0.00000 2.60212 R15 2.19177 -0.00000 -0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 -0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 -0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 0.00000 0.00000 2.79506 R24 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 -0.00000 -0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 0.00000 -0.00000 -0.00000 -0.00000 2.54457 R27 2.04476 0.00000 -0.00000 0.00000 -0.00000 2.04476 R28 2.73731 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 0.00000 -0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 -0.00000 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-0.00000 0.02164 D91 0.00882 0.00000 -0.00000 0.00000 -0.00000 0.00882 D92 -3.12035 -0.00000 -0.00000 0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 0.00000 -0.00000 0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 -0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 0.00000 0.00000 3.12459 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 0.00000 -0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 -0.00000 0.00000 -0.00419 D105 0.00326 0.00000 -0.00000 0.00000 0.00000 0.00326 D106 -3.14004 0.00000 -0.00000 0.00000 0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 0.00000 -0.00000 0.00155 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=-2.117550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702883 5.253424 7.299988 2 9 0 -1.095073 8.018764 3.886645 3 9 0 3.921151 9.708284 4.018130 4 8 0 3.114595 5.637900 4.848977 5 1 0 3.291238 5.419319 3.912289 6 7 0 5.238998 7.464276 0.932070 7 7 0 4.373472 6.037475 2.444567 8 7 0 4.968081 7.082787 3.068147 9 7 0 2.058792 7.509274 8.470583 10 7 0 -0.511712 9.399502 15.388687 11 6 0 4.559875 6.315733 1.166690 12 6 0 5.473096 7.920341 2.151340 13 6 0 4.956316 7.167507 4.518557 14 6 0 3.554947 6.926146 5.049151 15 6 0 2.442638 8.032172 4.944387 16 6 0 1.083257 7.559959 4.602642 17 6 0 0.139094 8.436378 4.210751 18 6 0 0.379445 9.855980 4.369449 19 6 0 1.668204 10.259570 4.336103 20 6 0 2.682302 9.397534 4.456966 21 6 0 3.103880 7.548834 6.300881 22 6 0 2.323019 6.880684 7.361969 23 6 0 1.047578 5.474335 8.868864 24 6 0 1.335558 6.724874 9.341060 25 6 0 0.939870 7.282835 10.648891 26 6 0 0.403874 6.470878 11.656256 27 6 0 0.026672 7.010267 12.875427 28 6 0 0.187877 8.381325 13.106351 29 6 0 0.728865 9.202111 12.110863 30 6 0 1.100490 8.651705 10.894276 31 6 0 -0.199015 8.944592 14.368642 32 1 0 4.193061 5.666424 0.385212 33 1 0 5.989600 8.831727 2.412215 34 1 0 0.852067 6.506207 4.686089 35 1 0 -0.453326 10.488404 4.671820 36 1 0 3.744880 8.323847 6.708298 37 1 0 0.485865 4.683651 9.344125 38 1 0 0.287497 5.404403 11.498597 39 1 0 -0.386105 6.374513 13.650273 40 1 0 0.854316 10.263546 12.292017 41 1 0 1.519935 9.281014 10.118619 42 1 0 5.344813 8.140568 4.805510 43 1 0 5.602129 6.386926 4.928628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208317 0.000000 3 F 5.961299 5.294740 0.000000 4 O 2.854506 4.931116 4.231887 0.000000 5 H 3.745250 5.098774 4.336267 0.977940 0.000000 6 N 7.611987 7.011235 4.036838 4.815693 4.105766 7 N 5.596596 5.992502 4.019395 2.743286 1.925500 8 N 5.649475 6.189332 2.981906 2.948638 2.508287 9 N 2.566286 5.587390 5.303618 4.211032 5.163805 10 N 9.355290 11.599298 12.207997 11.763725 12.728394 11 C 6.848960 6.502070 4.477508 4.013419 3.154570 12 C 6.916323 6.794249 3.014992 4.248448 3.757200 13 C 4.688806 6.143554 2.788824 2.416777 2.489218 14 C 3.360715 4.916088 2.989549 1.376066 1.905919 15 C 3.717194 3.692479 2.419361 2.488608 2.934680 16 C 3.602737 2.338434 3.607021 2.807370 3.151842 17 C 4.703192 1.342615 3.994847 4.134298 4.373527 18 C 5.614541 2.404717 3.562152 5.050069 5.326490 19 C 5.817844 3.585935 2.341109 4.869797 5.122684 20 C 5.120126 4.061384 1.350515 3.804655 4.061240 21 C 2.868783 4.866269 3.246862 2.399961 3.205513 22 C 1.742523 5.005642 4.661610 2.913113 3.869538 23 C 1.714526 5.990624 7.050771 4.523141 5.441018 24 C 2.542846 6.110054 6.627187 4.952301 5.916140 25 C 3.989467 7.100039 7.664061 6.408919 7.374513 26 C 4.706027 8.062856 9.010716 7.374341 8.331367 27 C 6.081258 9.114471 10.044798 8.708763 9.670903 28 C 6.767043 9.315599 9.914329 9.180212 10.145695 29 C 6.299632 8.506751 8.714312 8.433878 9.385728 30 C 4.982981 7.370753 7.506921 7.048778 7.999740 31 C 8.198037 10.560888 11.166562 10.608405 11.573450 32 H 7.361092 6.764459 5.441384 4.592287 3.648920 33 H 7.420951 7.281995 2.761485 4.940040 4.601728 34 H 3.020897 2.591967 4.485392 2.428893 2.780224 35 H 6.241916 2.669731 4.491319 6.024022 6.347777 36 H 3.734614 5.610699 3.030634 3.326957 4.057060 37 H 2.446277 6.588355 8.087914 5.294069 6.157611 38 H 4.433331 8.166283 9.363985 7.229415 8.159335 39 H 6.778409 9.926461 11.065471 9.500542 10.452922 40 H 7.123324 8.915685 8.841437 9.050100 9.981231 41 H 4.919313 6.875248 6.569959 6.601844 7.521219 42 H 5.274626 6.506249 2.259317 3.352478 3.524231 43 H 4.702371 6.971451 3.832247 2.599078 2.703594 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181986 6.620936 6.150786 0.000000 10 N 15.678314 14.237924 13.681776 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410900 12 C 1.322655 2.200078 1.340549 7.194392 14.602506 13 C 3.609829 2.432717 1.452929 4.912327 12.370969 14 C 4.480621 2.871163 2.438413 3.779512 11.382496 15 C 4.923497 3.735778 3.286255 3.585361 10.939889 16 C 5.545487 4.219095 4.204072 3.989386 11.057423 17 C 6.140338 5.177267 5.143624 4.763500 11.238212 18 C 6.414910 5.851359 5.517207 5.014632 11.064635 19 C 5.670245 5.359335 4.752773 4.981025 11.298290 20 C 4.764354 4.266123 3.537182 4.479220 11.388778 21 C 5.778409 4.332116 3.760720 2.408605 9.954179 22 C 7.084286 5.394089 5.047187 1.301525 8.877407 23 C 9.193506 7.256052 7.183716 2.306980 7.768295 24 C 9.300250 7.567235 7.257600 1.376982 6.865846 25 C 10.626948 8.980616 8.586861 2.459327 5.390087 26 C 11.805652 10.039958 9.744846 3.737049 4.831788 27 C 13.039104 11.342126 10.982054 4.876594 3.509241 28 C 13.212415 11.691299 11.193842 5.074559 2.595220 29 C 12.178948 10.804414 10.209466 4.229189 3.510289 30 C 10.852777 9.431022 8.869501 2.845659 4.833025 31 C 14.570682 13.097425 12.564489 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562968 16.160910 33 H 2.150385 3.228120 2.128975 7.341931 14.525090 34 H 5.852837 4.200526 4.460017 4.096917 11.170347 35 H 7.452089 6.933211 6.600125 5.442109 10.772203 36 H 6.027939 4.878731 4.035733 2.571394 9.727526 37 H 10.054193 8.034315 8.076757 3.349824 7.731179 38 H 11.849553 9.953463 9.787610 4.091068 5.633147 39 H 13.949266 12.179286 11.880671 5.839040 3.491191 40 H 12.494388 11.279025 10.588676 4.862112 3.493132 41 H 10.075944 8.806491 8.150525 2.479002 5.649358 42 H 3.933459 3.307650 2.068636 4.962784 12.160898 43 H 4.155120 2.793254 2.085096 5.134233 12.484690 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056599 3.614558 1.517768 0.000000 15 C 4.658310 4.122777 2.692128 1.572100 0.000000 16 C 5.043881 5.040778 3.893799 2.590433 1.479085 17 C 5.771200 5.740997 4.991032 3.827763 2.451106 18 C 6.345629 5.883195 5.310167 4.373756 2.813112 19 C 5.827589 4.972161 4.517280 3.896146 2.435377 20 C 4.883513 3.909801 3.185585 2.686997 1.469433 21 C 5.477261 4.792692 2.598771 1.469024 1.584592 22 C 6.610913 6.176935 3.886066 2.620847 2.680472 23 C 8.506919 8.407930 6.088533 4.794253 4.887764 24 C 8.796814 8.380956 6.046681 4.835977 4.718621 25 C 10.195679 9.652198 7.329812 6.190553 5.946527 26 C 11.283945 10.869286 8.494514 7.334192 7.186333 27 C 12.574849 12.062247 9.703782 8.585243 8.353596 28 C 12.881636 12.172030 9.897554 8.852863 8.474875 29 C 11.949173 11.105978 8.924913 7.939429 7.460841 30 C 10.585369 9.802729 7.597370 6.570190 6.130771 31 C 14.277587 13.508679 11.258759 10.247891 9.829925 32 H 1.080214 3.136533 4.463221 4.873029 5.426492 33 H 3.150503 1.079563 2.876452 4.063521 4.430815 34 H 5.115690 5.456980 4.160558 2.759298 2.219280 35 H 7.404682 6.933271 6.349494 5.375715 3.807096 36 H 5.950307 4.890338 2.756749 2.177707 2.211851 37 H 9.280717 9.331923 7.031400 5.735403 5.865087 38 H 11.217488 10.981420 8.580639 7.388320 7.382917 39 H 13.427808 12.997895 10.609361 9.477103 9.302798 40 H 12.372926 11.386706 9.318720 8.419665 7.841521 41 H 9.908136 8.997580 6.901907 5.948629 5.402190 42 H 4.145740 2.666378 1.086333 2.176649 2.907517 43 H 3.904298 3.175112 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775087 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336453 0.000000 21 C 2.639518 3.734479 4.059051 3.642747 2.644890 22 C 3.100372 4.137618 4.645971 4.582741 3.860397 23 C 4.748869 5.594378 6.315849 6.620391 6.126064 24 C 4.818052 5.539028 5.952721 6.136311 5.728106 25 C 6.054295 6.589503 6.809299 7.017315 6.771112 26 C 7.169458 7.705118 8.034742 8.338906 8.098539 27 C 8.358080 8.781973 8.976313 9.282922 9.144501 28 C 8.590077 8.895904 8.862548 9.090458 9.059067 29 C 7.693870 7.959016 7.776833 7.902371 7.901661 30 C 6.385676 6.755749 6.674095 6.776220 6.670633 31 C 9.946668 10.176215 10.057292 10.289194 10.331915 32 H 5.571631 6.224310 6.926052 6.563645 5.725622 33 H 5.521554 6.133470 6.029403 4.941108 3.929296 34 H 1.082038 2.111833 3.397737 3.856982 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478727 4.387721 4.375363 3.699583 2.711157 37 H 5.577785 6.368260 7.177166 7.587429 7.136480 38 H 7.268689 7.894782 8.405340 8.762437 8.441845 39 H 9.242507 9.676347 9.941849 10.298913 10.152373 40 H 8.154035 8.316066 7.947245 7.997437 8.091943 41 H 5.794715 6.125605 5.889334 5.866604 5.780916 42 H 4.305708 5.247928 5.271401 4.269422 2.964863 43 H 4.680008 5.878805 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093608 4.721437 3.029357 2.508522 1.400482 27 C 7.279005 5.973962 4.410655 3.779733 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490755 5.521082 4.950601 3.765181 2.421881 30 C 5.131195 4.136216 3.768391 2.486044 1.399935 31 C 8.828704 7.727474 6.621498 5.706019 4.230254 32 H 6.302771 7.324385 9.050045 9.460066 10.887568 33 H 5.009483 6.461458 8.796816 8.608590 9.784767 34 H 2.960623 3.076405 4.312609 4.685118 6.013807 35 H 4.893733 5.287782 6.708859 6.258279 6.924020 36 H 1.085133 2.128777 4.479196 3.910624 4.947733 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288628 4.840914 2.738267 2.738073 2.162428 39 H 8.220254 6.865736 5.072242 4.653622 3.404636 40 H 6.951539 6.156803 5.889980 4.632703 3.404676 41 H 4.481568 3.742413 4.034330 2.678142 2.147181 42 H 2.758272 4.153797 6.487363 6.216874 7.367790 43 H 3.078045 4.113089 6.091159 6.147145 7.433756 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918117 13.235187 13.610274 12.727632 11.354132 33 H 11.055598 12.180026 12.174868 11.039759 9.791892 34 H 6.984652 8.246249 8.652054 7.900022 6.573162 35 H 8.102941 8.923397 8.717353 7.641432 6.671339 36 H 6.251248 7.320112 7.320564 6.249432 4.962126 37 H 2.923500 4.253715 5.283553 5.303807 4.304205 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610080 9.730558 9.775271 8.706436 7.439664 43 H 8.502346 9.727584 10.008342 9.124608 7.809156 31 32 33 34 35 31 C 0.000000 32 H 15.019089 0.000000 33 H 13.463575 4.165985 0.000000 34 H 10.040037 5.510446 6.080525 0.000000 35 H 9.822240 7.950812 7.025788 4.190722 0.000000 36 H 8.638316 6.873439 4.873709 3.970077 5.143684 37 H 6.623477 9.745320 9.774917 5.015288 7.510504 38 H 4.583317 11.782589 11.261565 6.924087 8.544048 39 H 2.675138 14.051049 13.152241 9.050249 9.876296 40 H 2.676101 13.192905 11.226386 8.483381 7.734849 41 H 4.596811 10.721477 8.920114 6.136611 5.917699 42 H 11.083050 5.194896 2.573191 4.782276 6.256886 43 H 11.371402 4.811156 3.529804 4.757745 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589659 2.280478 0.000000 39 H 8.309991 4.707680 2.454499 0.000000 40 H 6.579948 6.321475 4.956013 4.302101 0.000000 41 H 4.182923 4.775446 4.295504 4.955130 2.476303 42 H 2.492786 7.493909 8.823857 10.686075 8.984397 43 H 3.219978 6.969499 8.507359 10.579517 9.580679 41 42 43 41 H 0.000000 42 H 6.645257 0.000000 43 H 7.209443 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251297 0.0642732 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1510766620 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1169508748 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000001 -0.000007 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2478 1687. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1995 751. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001712 -0.000000327 0.000000140 2 9 -0.000000109 -0.000002579 -0.000000195 3 9 -0.000001480 0.000001071 0.000000003 4 8 0.000001523 0.000000514 0.000000204 5 1 0.000001744 0.000000660 0.000000204 6 7 0.000000392 0.000001861 0.000000194 7 7 0.000001388 0.000001335 0.000000245 8 7 0.000000587 0.000001794 0.000000147 9 7 -0.000000055 0.000000032 0.000000022 10 7 -0.000001795 -0.000001385 -0.000000228 11 6 0.000001235 0.000001397 0.000000177 12 6 -0.000000012 0.000002120 0.000000170 13 6 0.000000474 0.000001871 0.000000132 14 6 0.000000672 0.000000903 0.000000120 15 6 -0.000000240 0.000000145 -0.000000080 16 6 0.000000121 -0.000000955 -0.000000061 17 6 -0.000000560 -0.000001633 -0.000000151 18 6 -0.000001497 -0.000001539 -0.000000209 19 6 -0.000001719 -0.000000569 -0.000000181 20 6 -0.000001208 0.000000293 -0.000000187 21 6 0.000000031 0.000000646 0.000000084 22 6 0.000000490 0.000000116 0.000000069 23 6 0.000001443 -0.000000688 0.000000082 24 6 0.000000532 -0.000000439 -0.000000011 25 6 0.000000033 -0.000000642 -0.000000062 26 6 0.000000561 -0.000000990 0.000000013 27 6 0.000000114 -0.000001125 -0.000000049 28 6 -0.000000927 -0.000001037 -0.000000106 29 6 -0.000001483 -0.000000741 -0.000000162 30 6 -0.000000991 -0.000000490 -0.000000115 31 6 -0.000001341 -0.000001308 -0.000000343 32 1 0.000001750 0.000001063 0.000000237 33 1 -0.000000671 0.000002506 0.000000114 34 1 0.000000908 -0.000001142 0.000000015 35 1 -0.000002042 -0.000002046 -0.000000348 36 1 -0.000000531 0.000001155 0.000000025 37 1 0.000002012 -0.000001071 0.000000102 38 1 0.000001385 -0.000001087 0.000000049 39 1 0.000000560 -0.000001431 -0.000000066 40 1 -0.000002263 -0.000000604 -0.000000261 41 1 -0.000001424 -0.000000263 -0.000000143 42 1 -0.000000292 0.000002206 0.000000138 43 1 0.000000970 0.000002402 0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002579 RMS 0.000001010 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 0.000000028 Search for a local minimum. Step number 96 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 96 DE= -7.28D-12 DEPred=-2.12D-11 R= 3.44D-01 Trust test= 3.44D-01 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00182 0.00252 0.00309 0.00906 0.01109 Eigenvalues --- 0.01235 0.01544 0.01560 0.01589 0.01812 Eigenvalues --- 0.01878 0.01955 0.01978 0.02066 0.02099 Eigenvalues --- 0.02119 0.02151 0.02154 0.02163 0.02198 Eigenvalues --- 0.02213 0.02228 0.02238 0.02252 0.02386 Eigenvalues --- 0.02459 0.02542 0.02561 0.02604 0.02784 Eigenvalues --- 0.02913 0.03393 0.04969 0.05355 0.05515 Eigenvalues --- 0.05724 0.05978 0.06545 0.06901 0.07332 Eigenvalues --- 0.07665 0.08284 0.09178 0.10131 0.12209 Eigenvalues --- 0.13077 0.14773 0.15810 0.15871 0.15960 Eigenvalues --- 0.16000 0.16003 0.16010 0.16031 0.16124 Eigenvalues --- 0.16778 0.17798 0.19585 0.20338 0.20873 Eigenvalues --- 0.22026 0.22472 0.22842 0.22955 0.23853 Eigenvalues --- 0.24003 0.24446 0.24606 0.24769 0.25002 Eigenvalues --- 0.25056 0.25434 0.25789 0.26026 0.27931 Eigenvalues --- 0.29117 0.29930 0.30439 0.30865 0.32301 Eigenvalues --- 0.33239 0.33871 0.34376 0.34764 0.34957 Eigenvalues --- 0.35076 0.35178 0.35271 0.35347 0.35415 Eigenvalues --- 0.35424 0.35458 0.35614 0.35698 0.35778 Eigenvalues --- 0.35998 0.36187 0.36892 0.40739 0.41598 Eigenvalues --- 0.42334 0.42553 0.44362 0.45833 0.46634 Eigenvalues --- 0.46700 0.47880 0.48446 0.49123 0.50548 Eigenvalues --- 0.50805 0.51327 0.52188 0.52655 0.53395 Eigenvalues --- 0.54905 0.56453 0.56897 0.58476 0.61253 Eigenvalues --- 0.64726 0.68635 1.28487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-1.35090456D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81662657D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56015 -0.00000 0.00000 0.00000 0.00000 2.56015 R8 2.49946 -0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79506 0.00000 0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 -0.00000 0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79148 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 -0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 -0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 -0.00000 0.00000 0.00000 0.00000 1.86583 A3 1.79405 0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 -0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 -0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 -0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 -0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 -0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 -0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 -0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00703 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 -0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 -0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 0.00000 0.00000 -0.00000 -0.00000 2.11061 A26 2.02757 0.00000 0.00000 -0.00000 -0.00000 2.02757 A27 2.16568 -0.00000 0.00000 0.00000 0.00000 2.16568 A28 1.94971 0.00000 0.00000 0.00000 0.00000 1.94971 A29 2.07594 -0.00000 0.00000 -0.00000 -0.00000 2.07594 A30 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A31 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A32 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A33 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A34 2.10872 0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07580 A36 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A37 2.03576 0.00000 0.00000 0.00000 0.00000 2.03576 A38 2.06335 -0.00000 0.00000 -0.00000 -0.00000 2.06335 A39 2.16897 -0.00000 0.00000 -0.00000 -0.00000 2.16897 A40 2.12817 -0.00000 0.00000 -0.00000 -0.00000 2.12817 A41 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 A42 2.11561 0.00000 0.00000 -0.00000 -0.00000 2.11560 A43 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A44 2.19278 -0.00000 0.00000 -0.00000 -0.00000 2.19278 A45 2.02782 -0.00000 0.00000 0.00000 0.00000 2.02782 A46 2.13211 0.00000 0.00000 -0.00000 -0.00000 2.13210 A47 1.92843 -0.00000 0.00000 0.00000 0.00000 1.92843 A48 1.94508 0.00000 0.00000 0.00000 0.00000 1.94509 A49 1.99223 0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19564 -0.00000 0.00000 -0.00000 -0.00000 2.19564 A51 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A52 1.93193 0.00000 0.00000 0.00000 0.00000 1.93193 A53 2.10260 -0.00000 0.00000 0.00000 0.00000 2.10260 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99686 0.00000 0.00000 0.00000 0.00000 1.99686 A56 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A57 2.20841 -0.00000 0.00000 -0.00000 -0.00000 2.20841 A58 2.11860 -0.00000 0.00000 -0.00000 -0.00000 2.11860 A59 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A60 2.07686 -0.00000 0.00000 0.00000 0.00000 2.07686 A61 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A62 2.10217 -0.00000 0.00000 -0.00000 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D41 2.44758 -0.00000 0.00000 0.00000 0.00000 2.44759 D42 -0.10265 -0.00000 0.00000 0.00000 0.00000 -0.10265 D43 0.07933 0.00000 0.00000 -0.00000 -0.00000 0.07933 D44 2.67346 0.00000 0.00000 -0.00000 -0.00000 2.67346 D45 -2.39485 0.00000 0.00000 -0.00000 -0.00000 -2.39486 D46 0.19927 0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89189 -0.00000 0.00000 0.00000 0.00000 -2.89189 D48 0.26652 0.00000 0.00000 0.00000 0.00000 0.26652 D49 -0.27040 0.00000 0.00000 0.00000 0.00000 -0.27040 D50 2.88801 0.00000 0.00000 0.00000 0.00000 2.88801 D51 2.28730 -0.00000 0.00000 0.00000 0.00000 2.28730 D52 -0.83748 0.00000 0.00000 0.00000 0.00000 -0.83748 D53 0.05085 -0.00000 0.00000 -0.00000 -0.00000 0.05085 D54 3.08344 0.00000 0.00000 -0.00000 -0.00000 3.08343 D55 -2.52205 -0.00000 0.00000 -0.00000 -0.00000 -2.52205 D56 0.51054 0.00000 0.00000 -0.00000 -0.00000 0.51053 D57 1.21008 -0.00000 0.00000 -0.00000 -0.00000 1.21008 D58 -2.04052 0.00000 0.00000 -0.00000 -0.00000 -2.04052 D59 -0.22674 0.00000 0.00000 0.00000 0.00000 -0.22674 D60 -2.56738 0.00000 0.00000 0.00000 0.00000 -2.56738 D61 2.28238 0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 0.00000 0.00000 0.00000 0.00000 -0.05826 D63 3.13135 -0.00000 0.00000 0.00000 0.00000 3.13135 D64 -0.20466 0.00000 0.00000 0.00000 0.00000 -0.20466 D65 -0.02725 -0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 0.00000 0.00000 -0.00000 -0.00000 -2.84012 D68 0.47926 -0.00000 0.00000 -0.00000 -0.00000 0.47926 D69 0.49219 -0.00000 0.00000 -0.00000 -0.00000 0.49219 D70 -2.47161 -0.00000 0.00000 -0.00000 -0.00000 -2.47161 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 0.00000 0.00000 0.00000 0.00000 2.69418 D73 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 D74 -0.25339 -0.00000 0.00000 0.00000 0.00000 -0.25339 D75 -0.06646 0.00000 0.00000 0.00002 0.00002 -0.06643 D76 3.05893 0.00000 0.00000 0.00002 0.00002 3.05895 D77 1.26686 0.00000 0.00000 0.00002 0.00002 1.26688 D78 -1.89094 0.00000 0.00000 0.00002 0.00002 -1.89092 D79 -2.68231 0.00000 0.00000 0.00002 0.00002 -2.68229 D80 0.44308 0.00000 0.00000 0.00002 0.00002 0.44310 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D83 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12163 D84 0.00999 -0.00000 0.00000 0.00000 0.00000 0.00999 D85 -2.95342 0.00000 0.00000 0.00001 0.00001 -2.95341 D86 0.18858 0.00000 0.00000 0.00001 0.00001 0.18859 D87 0.19857 0.00000 0.00000 0.00002 0.00002 0.19858 D88 -2.94262 0.00000 0.00000 0.00002 0.00002 -2.94261 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13238 D90 0.02164 0.00000 0.00000 0.00000 0.00000 0.02164 D91 0.00882 -0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12035 0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12459 0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 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 0.000024 0.000004 NO Predicted change in Energy=-5.665819D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702912 5.253410 7.299998 2 9 0 -1.095072 8.018790 3.886683 3 9 0 3.921165 9.708279 4.018134 4 8 0 3.114591 5.637897 4.848971 5 1 0 3.291228 5.419319 3.912281 6 7 0 5.238982 7.464276 0.932060 7 7 0 4.373456 6.037475 2.444556 8 7 0 4.968075 7.082781 3.068137 9 7 0 2.058799 7.509270 8.470582 10 7 0 -0.511754 9.399512 15.388664 11 6 0 4.559853 6.315737 1.166678 12 6 0 5.473090 7.920335 2.151330 13 6 0 4.956318 7.167495 4.518546 14 6 0 3.554951 6.926140 5.049149 15 6 0 2.442648 8.032173 4.944397 16 6 0 1.083261 7.559970 4.602662 17 6 0 0.139101 8.436395 4.210780 18 6 0 0.379462 9.855995 4.369478 19 6 0 1.668224 10.259578 4.336123 20 6 0 2.682317 9.397535 4.456977 21 6 0 3.103896 7.548826 6.300884 22 6 0 2.323035 6.880676 7.361972 23 6 0 1.047602 5.474324 8.868872 24 6 0 1.335569 6.724868 9.341061 25 6 0 0.939871 7.282833 10.648887 26 6 0 0.403895 6.470873 11.656261 27 6 0 0.026683 7.010266 12.875427 28 6 0 0.187856 8.381330 13.106338 29 6 0 0.728824 9.202119 12.110841 30 6 0 1.100461 8.651709 10.894258 31 6 0 -0.199047 8.944600 14.368624 32 1 0 4.193031 5.666434 0.385200 33 1 0 5.989600 8.831717 2.412206 34 1 0 0.852065 6.506219 4.686109 35 1 0 -0.453303 10.488425 4.671855 36 1 0 3.744904 8.323832 6.708300 37 1 0 0.485893 4.683639 9.344135 38 1 0 0.287543 5.404394 11.498612 39 1 0 -0.386078 6.374510 13.650280 40 1 0 0.854251 10.263558 12.291984 41 1 0 1.519890 9.281020 10.118595 42 1 0 5.344822 8.140553 4.805501 43 1 0 5.602129 6.386909 4.928611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208335 0.000000 3 F 5.961303 5.294741 0.000000 4 O 2.854505 4.931116 4.231887 0.000000 5 H 3.745250 5.098777 4.336266 0.977940 0.000000 6 N 7.611987 7.011242 4.036836 4.815692 4.105766 7 N 5.596595 5.992506 4.019393 2.743286 1.925500 8 N 5.649471 6.189335 2.981904 2.948638 2.508286 9 N 2.566286 5.587364 5.303616 4.211033 5.163805 10 N 9.355289 11.599234 12.207992 11.763726 12.728393 11 C 6.848960 6.502076 4.477506 4.013419 3.154570 12 C 6.916321 6.794254 3.014991 4.248448 3.757200 13 C 4.688800 6.143555 2.788823 2.416777 2.489218 14 C 3.360713 4.916088 2.989549 1.376066 1.905919 15 C 3.717202 3.692479 2.419361 2.488609 2.934682 16 C 3.602750 2.338434 3.607021 2.807371 3.151845 17 C 4.703208 1.342615 3.994848 4.134298 4.373528 18 C 5.614558 2.404717 3.562152 5.050069 5.326491 19 C 5.817858 3.585935 2.341109 4.869798 5.122684 20 C 5.120134 4.061384 1.350515 3.804655 4.061240 21 C 2.868783 4.866267 3.246863 2.399961 3.205513 22 C 1.742523 5.005636 4.661611 2.913114 3.869539 23 C 1.714526 5.990623 7.050772 4.523140 5.441018 24 C 2.542846 6.110031 6.627186 4.952301 5.916140 25 C 3.989467 7.100002 7.664059 6.408919 7.374512 26 C 4.706027 8.062834 9.010714 7.374341 8.331368 27 C 6.081258 9.114438 10.044795 8.708764 9.670903 28 C 6.767042 9.315544 9.914325 9.180212 10.145694 29 C 6.299631 8.506682 8.714306 8.433878 9.385727 30 C 4.982980 7.370689 7.506917 7.048778 7.999738 31 C 8.198037 10.560827 11.166557 10.608405 11.573449 32 H 7.361094 6.764465 5.441381 4.592287 3.648919 33 H 7.420949 7.281999 2.761483 4.940040 4.601728 34 H 3.020907 2.591968 4.485393 2.428894 2.780229 35 H 6.241937 2.669730 4.491319 6.024023 6.347778 36 H 3.734611 5.610698 3.030636 3.326957 4.057060 37 H 2.446277 6.588358 8.087916 5.294068 6.157610 38 H 4.433331 8.166282 9.363983 7.229415 8.159336 39 H 6.778409 9.926437 11.065469 9.500543 10.452923 40 H 7.123323 8.915601 8.841431 9.050100 9.981229 41 H 4.919312 6.875171 6.569954 6.601845 7.521217 42 H 5.274619 6.506249 2.259316 3.352478 3.524231 43 H 4.702360 6.971452 3.832246 2.599079 2.703594 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181986 6.620937 6.150788 0.000000 10 N 15.678313 14.237925 13.681782 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811965 15.410897 12 C 1.322655 2.200078 1.340549 7.194393 14.602511 13 C 3.609829 2.432717 1.452929 4.912332 12.370981 14 C 4.480621 2.871163 2.438414 3.779513 11.382497 15 C 4.923498 3.735779 3.286256 3.585352 10.939873 16 C 5.545492 4.219098 4.204075 3.989367 11.057389 17 C 6.140342 5.177270 5.143626 4.763477 11.238163 18 C 6.414912 5.851360 5.517207 5.014613 11.064588 19 C 5.670244 5.359334 4.752772 4.981013 11.298260 20 C 4.764354 4.266122 3.537181 4.479213 11.388761 21 C 5.778409 4.332116 3.760720 2.408605 9.954181 22 C 7.084286 5.394089 5.047187 1.301525 8.877407 23 C 9.193506 7.256050 7.183715 2.306981 7.768294 24 C 9.300250 7.567234 7.257601 1.376982 6.865845 25 C 10.626947 8.980616 8.586863 2.459327 5.390087 26 C 11.805651 10.039958 9.744847 3.737048 4.831788 27 C 13.039103 11.342126 10.982056 4.876594 3.509241 28 C 13.212414 11.691300 11.193846 5.074559 2.595219 29 C 12.178947 10.804414 10.209472 4.229191 3.510289 30 C 10.852776 9.431023 8.869507 2.845661 4.833025 31 C 14.570681 13.097425 12.564494 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562966 16.160904 33 H 2.150385 3.228120 2.128975 7.341933 14.525098 34 H 5.852845 4.200532 4.460021 4.096895 11.170310 35 H 7.452090 6.933211 6.600125 5.442090 10.772147 36 H 6.027939 4.878731 4.035733 2.571400 9.727535 37 H 10.054193 8.034314 8.076756 3.349824 7.731177 38 H 11.849552 9.953462 9.787608 4.091065 5.633147 39 H 13.949265 12.179286 11.880671 5.839039 3.491191 40 H 12.494388 11.279026 10.588685 4.862114 3.493132 41 H 10.075943 8.806492 8.150533 2.479006 5.649358 42 H 3.933459 3.307650 2.068636 4.962790 12.160913 43 H 4.155119 2.793255 2.085096 5.134242 12.484713 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056599 3.614558 1.517768 0.000000 15 C 4.658312 4.122779 2.692128 1.572101 0.000000 16 C 5.043886 5.040782 3.893800 2.590433 1.479085 17 C 5.771204 5.741000 4.991033 3.827763 2.451106 18 C 6.345630 5.883196 5.310166 4.373756 2.813111 19 C 5.827588 4.972160 4.517280 3.896146 2.435377 20 C 4.883512 3.909800 3.185585 2.686997 1.469433 21 C 5.477261 4.792692 2.598771 1.469024 1.584592 22 C 6.610913 6.176935 3.886067 2.620847 2.680471 23 C 8.506919 8.407929 6.088532 4.794252 4.887765 24 C 8.796813 8.380957 6.046684 4.835977 4.718614 25 C 10.195677 9.652200 7.329818 6.190553 5.946517 26 C 11.283944 10.869286 8.494516 7.334191 7.186327 27 C 12.574848 12.062248 9.703787 8.585243 8.353588 28 C 12.881634 12.172033 9.897564 8.852864 8.474861 29 C 11.949170 11.105983 8.924927 7.939431 7.460823 30 C 10.585366 9.802733 7.597383 6.570192 6.130754 31 C 14.277584 13.508683 11.258770 10.247893 9.829910 32 H 1.080214 3.136533 4.463221 4.873030 5.426494 33 H 3.150503 1.079563 2.876452 4.063521 4.430816 34 H 5.115698 5.456986 4.160559 2.759297 2.219280 35 H 7.404682 6.933272 6.349494 5.375716 3.807096 36 H 5.950307 4.890338 2.756748 2.177707 2.211852 37 H 9.280716 9.331922 7.031397 5.735402 5.865089 38 H 11.217488 10.981417 8.580635 7.388318 7.382915 39 H 13.427807 12.997895 10.609363 9.477102 9.302792 40 H 12.372922 11.386713 9.318739 8.419668 7.841500 41 H 9.908133 8.997586 6.901925 5.948632 5.402169 42 H 4.145740 2.666378 1.086333 2.176649 2.907516 43 H 3.904298 3.175112 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448525 0.000000 19 C 2.775087 2.382840 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336453 0.000000 21 C 2.639516 3.734478 4.059052 3.642749 2.644891 22 C 3.100367 4.137614 4.645969 4.582742 3.860397 23 C 4.748867 5.594378 6.315853 6.620395 6.126067 24 C 4.818037 5.539011 5.952708 6.136304 5.728102 25 C 6.054272 6.589474 6.809274 7.017300 6.771103 26 C 7.169445 7.705101 8.034728 8.338898 8.098534 27 C 8.358061 8.781948 8.976291 9.282909 9.144493 28 C 8.590046 8.895862 8.862509 9.090433 9.059053 29 C 7.693831 7.958962 7.776780 7.902337 7.901642 30 C 6.385639 6.755699 6.674047 6.776189 6.670616 31 C 9.946634 10.176169 10.057248 10.289166 10.331900 32 H 5.571636 6.224315 6.926053 6.563644 5.725621 33 H 5.521557 6.133473 6.029404 4.941107 3.929295 34 H 1.082038 2.111833 3.397737 3.856982 3.429582 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478726 4.387721 4.375364 3.699586 2.711159 37 H 5.577786 6.368263 7.177173 7.587436 7.136484 38 H 7.268687 7.894781 8.405341 8.762439 8.441845 39 H 9.242493 9.676330 9.941835 10.298904 10.152367 40 H 8.153988 8.315999 7.947178 7.997393 8.091920 41 H 5.794668 6.125541 5.889272 5.866563 5.780894 42 H 4.305707 5.247928 5.271400 4.269421 2.964862 43 H 4.680008 5.878805 6.294715 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093607 4.721435 3.029358 2.508522 1.400482 27 C 7.279004 5.973961 4.410656 3.779733 2.421918 28 C 7.450540 6.309413 5.210179 4.270647 2.794868 29 C 6.490758 5.521083 4.950599 3.765181 2.421881 30 C 5.131198 4.136217 3.768390 2.486044 1.399935 31 C 8.828706 7.727474 6.621497 5.706019 4.230253 32 H 6.302771 7.324385 9.050045 9.460064 10.887565 33 H 5.009483 6.461459 8.796815 8.608591 9.784770 34 H 2.960619 3.076396 4.312602 4.685099 6.013781 35 H 4.893735 5.287782 6.708865 6.258266 6.923992 36 H 1.085133 2.128778 4.479196 3.910627 4.947739 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288625 4.840911 2.738269 2.738072 2.162428 39 H 8.220253 6.865735 5.072242 4.653621 3.404636 40 H 6.951543 6.156804 5.889978 4.632703 3.404676 41 H 4.481572 3.742414 4.034328 2.678142 2.147181 42 H 2.758271 4.153797 6.487361 6.216878 7.367797 43 H 3.078044 4.113090 6.091156 6.147151 7.433767 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918116 13.235185 13.610269 12.727625 11.354125 33 H 11.055597 12.180027 12.174873 11.039768 9.791900 34 H 6.984634 8.246226 8.652020 7.899981 6.573123 35 H 8.102927 8.923372 8.717306 7.641369 6.671283 36 H 6.251249 7.320115 7.320572 6.249446 4.962140 37 H 2.923501 4.253715 5.283552 5.303804 4.304202 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145007 1.083332 42 H 8.610081 9.730563 9.775283 8.706454 7.439680 43 H 8.502350 9.727593 10.008361 9.124633 7.809180 31 32 33 34 35 31 C 0.000000 32 H 15.019083 0.000000 33 H 13.463581 4.165985 0.000000 34 H 10.040001 5.510455 6.080530 0.000000 35 H 9.822187 7.950813 7.025788 4.190722 0.000000 36 H 8.638325 6.873439 4.873708 3.970074 5.143686 37 H 6.623475 9.745320 9.774916 5.015284 7.510514 38 H 4.583317 11.782590 11.261562 6.924081 8.544052 39 H 2.675138 14.051048 13.152241 9.050232 9.876281 40 H 2.676101 13.192896 11.226397 8.483333 7.734768 41 H 4.596811 10.721469 8.920124 6.136564 5.917626 42 H 11.083063 5.194896 2.573190 4.782276 6.256885 43 H 11.371423 4.811156 3.529804 4.757746 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589654 2.280483 0.000000 39 H 8.309991 4.707682 2.454499 0.000000 40 H 6.579965 6.321471 4.956013 4.302101 0.000000 41 H 4.182942 4.775443 4.295504 4.955130 2.476303 42 H 2.492784 7.493907 8.823852 10.686077 8.984420 43 H 3.219976 6.969494 8.507354 10.579522 9.580711 41 42 43 41 H 0.000000 42 H 6.645279 0.000000 43 H 7.209472 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251305 0.0642734 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1516221764 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1174963760 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000003 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1278 226. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2018 739. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001623 -0.000000205 0.000000086 2 9 -0.000000219 -0.000002611 -0.000000252 3 9 -0.000001327 0.000001122 -0.000000071 4 8 0.000001511 0.000000554 0.000000232 5 1 0.000001755 0.000000639 0.000000178 6 7 0.000000446 0.000001786 0.000000260 7 7 0.000001320 0.000001236 0.000000182 8 7 0.000000606 0.000001808 0.000000225 9 7 0.000000172 -0.000000031 0.000000042 10 7 -0.000001679 -0.000001462 -0.000000332 11 6 0.000001316 0.000001426 0.000000145 12 6 -0.000000058 0.000002255 -0.000000011 13 6 0.000000379 0.000001862 0.000000262 14 6 0.000000702 0.000001157 0.000000201 15 6 -0.000000402 -0.000000225 -0.000000014 16 6 0.000000209 -0.000000941 -0.000000047 17 6 -0.000000332 -0.000001637 -0.000000150 18 6 -0.000001637 -0.000001443 -0.000000303 19 6 -0.000002022 -0.000000455 -0.000000238 20 6 -0.000001038 0.000000092 0.000000096 21 6 -0.000000054 0.000000666 0.000000024 22 6 0.000000556 0.000000174 -0.000000032 23 6 0.000001330 -0.000000741 0.000000093 24 6 0.000000510 -0.000000427 0.000000046 25 6 -0.000000012 -0.000000700 -0.000000034 26 6 0.000000486 -0.000000986 -0.000000048 27 6 0.000000022 -0.000001451 -0.000000193 28 6 -0.000000829 -0.000001043 -0.000000261 29 6 -0.000001250 -0.000000616 -0.000000327 30 6 -0.000000931 -0.000000479 -0.000000115 31 6 -0.000001555 -0.000001074 0.000000149 32 1 0.000001788 0.000001047 0.000000269 33 1 -0.000000682 0.000002488 0.000000122 34 1 0.000000937 -0.000001036 -0.000000022 35 1 -0.000001969 -0.000002102 -0.000000331 36 1 -0.000000573 0.000001134 0.000000002 37 1 0.000001996 -0.000001061 0.000000100 38 1 0.000001264 -0.000001020 0.000000021 39 1 0.000000451 -0.000001419 -0.000000050 40 1 -0.000002145 -0.000000602 -0.000000184 41 1 -0.000001349 -0.000000279 -0.000000089 42 1 -0.000000279 0.000002183 0.000000126 43 1 0.000000964 0.000002416 0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002611 RMS 0.000001006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000592 RMS 0.000000147 Search for a local minimum. Step number 97 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 97 DE= 6.37D-12 DEPred=-5.67D-12 R=-1.12D+00 Trust test=-1.12D+00 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00084 0.00185 0.00378 0.00929 0.01111 Eigenvalues --- 0.01243 0.01538 0.01567 0.01597 0.01812 Eigenvalues --- 0.01878 0.01969 0.02019 0.02065 0.02099 Eigenvalues --- 0.02116 0.02151 0.02156 0.02164 0.02199 Eigenvalues --- 0.02213 0.02228 0.02233 0.02265 0.02394 Eigenvalues --- 0.02456 0.02539 0.02546 0.02619 0.02763 Eigenvalues --- 0.02940 0.03403 0.05081 0.05384 0.05597 Eigenvalues --- 0.05838 0.06146 0.06606 0.07137 0.07363 Eigenvalues --- 0.07724 0.08292 0.09212 0.10215 0.12168 Eigenvalues --- 0.13041 0.15116 0.15830 0.15882 0.15975 Eigenvalues --- 0.16001 0.16003 0.16011 0.16043 0.16128 Eigenvalues --- 0.16848 0.17914 0.19604 0.20290 0.20884 Eigenvalues --- 0.22027 0.22730 0.22880 0.22979 0.23852 Eigenvalues --- 0.24007 0.24459 0.24630 0.24880 0.24986 Eigenvalues --- 0.25075 0.25498 0.25716 0.26028 0.27979 Eigenvalues --- 0.29160 0.30243 0.30651 0.31092 0.32390 Eigenvalues --- 0.33231 0.33980 0.34438 0.34801 0.34974 Eigenvalues --- 0.35086 0.35184 0.35272 0.35347 0.35416 Eigenvalues --- 0.35425 0.35457 0.35632 0.35689 0.35783 Eigenvalues --- 0.35999 0.36200 0.36869 0.40703 0.41696 Eigenvalues --- 0.42331 0.42554 0.44652 0.45836 0.46628 Eigenvalues --- 0.46905 0.47973 0.48611 0.49280 0.50653 Eigenvalues --- 0.51065 0.51471 0.52319 0.52729 0.53549 Eigenvalues --- 0.55022 0.56509 0.56912 0.58596 0.61313 Eigenvalues --- 0.64731 0.68825 1.28487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-6.05649200D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.10632 0.89368 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 0.00000 -0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 -0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 0.00000 2.60039 R7 2.56015 -0.00000 -0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 -0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 -0.00000 0.00000 2.74564 R13 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0.02164 -0.00000 -0.00000 0.00000 -0.00000 0.02164 D91 0.00882 0.00000 -0.00000 0.00000 -0.00000 0.00882 D92 -3.12035 -0.00000 -0.00000 0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 -0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 -0.00000 0.00000 3.12459 D100 -0.01075 0.00000 0.00000 -0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 0.00000 0.00000 -0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 -0.00000 0.00000 -0.00419 D105 0.00326 0.00000 -0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 0.00000 0.00000 -0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 0.00000 -0.00000 0.00155 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 0.000022 0.000004 NO Predicted change in Energy=-7.329336D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702886 5.253423 7.299989 2 9 0 -1.095071 8.018767 3.886645 3 9 0 3.921155 9.708284 4.018134 4 8 0 3.114594 5.637900 4.848978 5 1 0 3.291237 5.419319 3.912289 6 7 0 5.238993 7.464276 0.932070 7 7 0 4.373471 6.037474 2.444567 8 7 0 4.968080 7.082786 3.068147 9 7 0 2.058792 7.509274 8.470583 10 7 0 -0.511716 9.399501 15.388686 11 6 0 4.559871 6.315734 1.166689 12 6 0 5.473093 7.920341 2.151339 13 6 0 4.956316 7.167505 4.518556 14 6 0 3.554948 6.926145 5.049152 15 6 0 2.442639 8.032172 4.944388 16 6 0 1.083258 7.559961 4.602643 17 6 0 0.139096 8.436380 4.210751 18 6 0 0.379448 9.855982 4.369448 19 6 0 1.668208 10.259572 4.336103 20 6 0 2.682305 9.397535 4.456967 21 6 0 3.103881 7.548834 6.300882 22 6 0 2.323020 6.880683 7.361969 23 6 0 1.047581 5.474334 8.868865 24 6 0 1.335559 6.724874 9.341060 25 6 0 0.939870 7.282834 10.648891 26 6 0 0.403877 6.470877 11.656257 27 6 0 0.026675 7.010266 12.875428 28 6 0 0.187875 8.381325 13.106350 29 6 0 0.728859 9.202112 12.110861 30 6 0 1.100486 8.651705 10.894274 31 6 0 -0.199018 8.944592 14.368641 32 1 0 4.193057 5.666425 0.385212 33 1 0 5.989597 8.831727 2.412214 34 1 0 0.852067 6.506209 4.686091 35 1 0 -0.453323 10.488407 4.671816 36 1 0 3.744882 8.323845 6.708298 37 1 0 0.485868 4.683650 9.344126 38 1 0 0.287504 5.404402 11.498599 39 1 0 -0.386099 6.374512 13.650275 40 1 0 0.854307 10.263547 12.292014 41 1 0 1.519928 9.281016 10.118616 42 1 0 5.344815 8.140565 4.805509 43 1 0 5.602128 6.386923 4.928626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208321 0.000000 3 F 5.961298 5.294741 0.000000 4 O 2.854506 4.931116 4.231887 0.000000 5 H 3.745250 5.098774 4.336268 0.977940 0.000000 6 N 7.611986 7.011230 4.036838 4.815692 4.105765 7 N 5.596596 5.992501 4.019397 2.743286 1.925500 8 N 5.649474 6.189330 2.981907 2.948638 2.508287 9 N 2.566286 5.587390 5.303616 4.211032 5.163805 10 N 9.355289 11.599296 12.207994 11.763725 12.728393 11 C 6.848959 6.502066 4.477510 4.013419 3.154570 12 C 6.916322 6.794244 3.014992 4.248448 3.757200 13 C 4.688805 6.143554 2.788823 2.416777 2.489217 14 C 3.360715 4.916088 2.989548 1.376066 1.905919 15 C 3.717195 3.692478 2.419360 2.488608 2.934681 16 C 3.602739 2.338434 3.607021 2.807370 3.151842 17 C 4.703195 1.342615 3.994848 4.134298 4.373526 18 C 5.614545 2.404717 3.562152 5.050069 5.326490 19 C 5.817848 3.585935 2.341109 4.869798 5.122684 20 C 5.120127 4.061383 1.350515 3.804655 4.061240 21 C 2.868783 4.866269 3.246860 2.399960 3.205513 22 C 1.742523 5.005643 4.661608 2.913113 3.869538 23 C 1.714526 5.990627 7.050770 4.523140 5.441018 24 C 2.542846 6.110054 6.627185 4.952301 5.916140 25 C 3.989467 7.100039 7.664059 6.408918 7.374512 26 C 4.706027 8.062858 9.010714 7.374340 8.331367 27 C 6.081258 9.114472 10.044796 8.708763 9.670902 28 C 6.767042 9.315598 9.914327 9.180211 10.145694 29 C 6.299632 8.506747 8.714309 8.433878 9.385728 30 C 4.982981 7.370749 7.506919 7.048778 7.999740 31 C 8.198037 10.560886 11.166559 10.608404 11.573450 32 H 7.361091 6.764455 5.441386 4.592287 3.648919 33 H 7.420950 7.281990 2.761482 4.940039 4.601727 34 H 3.020898 2.591967 4.485393 2.428893 2.780225 35 H 6.241922 2.669730 4.491319 6.024022 6.347777 36 H 3.734614 5.610699 3.030631 3.326957 4.057060 37 H 2.446277 6.588359 8.087913 5.294068 6.157610 38 H 4.433331 8.166288 9.363983 7.229414 8.159335 39 H 6.778409 9.926464 11.065469 9.500541 10.452922 40 H 7.123324 8.915679 8.841434 9.050100 9.981231 41 H 4.919313 6.875242 6.569957 6.601844 7.521219 42 H 5.274625 6.506249 2.259316 3.352478 3.524231 43 H 4.702370 6.971451 3.832246 2.599078 2.703593 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181985 6.620937 6.150786 0.000000 10 N 15.678313 14.237924 13.681777 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811965 15.410899 12 C 1.322655 2.200078 1.340549 7.194391 14.602506 13 C 3.609829 2.432717 1.452929 4.912328 12.370970 14 C 4.480620 2.871163 2.438413 3.779512 11.382496 15 C 4.923495 3.735778 3.286255 3.585360 10.939888 16 C 5.545485 4.219095 4.204072 3.989385 11.057421 17 C 6.140333 5.177266 5.143622 4.763499 11.238211 18 C 6.414904 5.851358 5.517204 5.014633 11.064635 19 C 5.670240 5.359334 4.752771 4.981026 11.298291 20 C 4.764351 4.266123 3.537181 4.479220 11.388777 21 C 5.778408 4.332116 3.760720 2.408605 9.954179 22 C 7.084284 5.394089 5.047187 1.301525 8.877407 23 C 9.193505 7.256051 7.183716 2.306980 7.768295 24 C 9.300249 7.567235 7.257599 1.376982 6.865846 25 C 10.626947 8.980616 8.586861 2.459327 5.390087 26 C 11.805651 10.039958 9.744846 3.737049 4.831788 27 C 13.039102 11.342126 10.982054 4.876594 3.509241 28 C 13.212414 11.691299 11.193842 5.074559 2.595219 29 C 12.178947 10.804414 10.209467 4.229190 3.510288 30 C 10.852776 9.431023 8.869502 2.845660 4.833025 31 C 14.570681 13.097425 12.564489 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562967 16.160909 33 H 2.150385 3.228120 2.128975 7.341930 14.525090 34 H 5.852836 4.200527 4.460017 4.096914 11.170343 35 H 7.452082 6.933209 6.600123 5.442112 10.772206 36 H 6.027938 4.878732 4.035733 2.571395 9.727527 37 H 10.054192 8.034315 8.076757 3.349824 7.731179 38 H 11.849551 9.953462 9.787609 4.091067 5.633147 39 H 13.949265 12.179285 11.880670 5.839040 3.491191 40 H 12.494387 11.279026 10.588678 4.862112 3.493132 41 H 10.075943 8.806492 8.150527 2.479003 5.649358 42 H 3.933459 3.307651 2.068636 4.962785 12.160900 43 H 4.155120 2.793254 2.085096 5.134234 12.484693 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056598 3.614557 1.517768 0.000000 15 C 4.658309 4.122776 2.692128 1.572101 0.000000 16 C 5.043880 5.040775 3.893799 2.590433 1.479084 17 C 5.771197 5.740993 4.991032 3.827763 2.451106 18 C 6.345625 5.883190 5.310166 4.373756 2.813112 19 C 5.827586 4.972156 4.517280 3.896146 2.435377 20 C 4.883511 3.909798 3.185585 2.686997 1.469433 21 C 5.477260 4.792691 2.598771 1.469024 1.584592 22 C 6.610913 6.176934 3.886067 2.620847 2.680473 23 C 8.506918 8.407929 6.088533 4.794253 4.887765 24 C 8.796813 8.380955 6.046681 4.835977 4.718620 25 C 10.195678 9.652197 7.329813 6.190553 5.946526 26 C 11.283944 10.869285 8.494514 7.334191 7.186333 27 C 12.574848 12.062246 9.703783 8.585242 8.353596 28 C 12.881636 12.172030 9.897556 8.852863 8.474874 29 C 11.949173 11.105978 8.924915 7.939429 7.460840 30 C 10.585368 9.802729 7.597372 6.570190 6.130770 31 C 14.277586 13.508678 11.258760 10.247891 9.829924 32 H 1.080213 3.136533 4.463221 4.873029 5.426492 33 H 3.150503 1.079563 2.876452 4.063520 4.430813 34 H 5.115690 5.456979 4.160558 2.759298 2.219280 35 H 7.404677 6.933266 6.349494 5.375716 3.807096 36 H 5.950307 4.890338 2.756749 2.177707 2.211851 37 H 9.280716 9.331922 7.031399 5.735403 5.865087 38 H 11.217487 10.981418 8.580638 7.388319 7.382917 39 H 13.427807 12.997894 10.609360 9.477102 9.302798 40 H 12.372926 11.386706 9.318723 8.419665 7.841520 41 H 9.908136 8.997580 6.901911 5.948630 5.402189 42 H 4.145740 2.666378 1.086333 2.176649 2.907517 43 H 3.904298 3.175113 1.092950 2.120433 3.562228 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448525 0.000000 19 C 2.775087 2.382840 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336453 0.000000 21 C 2.639518 3.734479 4.059053 3.642748 2.644890 22 C 3.100372 4.137619 4.645973 4.582743 3.860397 23 C 4.748869 5.594380 6.315853 6.620394 6.126065 24 C 4.818051 5.539029 5.952723 6.136313 5.728106 25 C 6.054293 6.589503 6.809300 7.017317 6.771112 26 C 7.169458 7.705120 8.034745 8.338909 8.098539 27 C 8.358080 8.781974 8.976316 9.282925 9.144501 28 C 8.590075 8.895903 8.862549 9.090459 9.059067 29 C 7.693867 7.959014 7.776832 7.902370 7.901660 30 C 6.385673 6.755747 6.674095 6.776220 6.670632 31 C 9.946665 10.176214 10.057292 10.289195 10.331915 32 H 5.571629 6.224307 6.926047 6.563642 5.725621 33 H 5.521551 6.133465 6.029397 4.941102 3.929292 34 H 1.082038 2.111833 3.397737 3.856982 3.429582 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478727 4.387721 4.375364 3.699584 2.711157 37 H 5.577786 6.368263 7.177170 7.587432 7.136481 38 H 7.268691 7.894786 8.405345 8.762441 8.441846 39 H 9.242507 9.676349 9.941854 10.298916 10.152373 40 H 8.154031 8.316061 7.947242 7.997435 8.091941 41 H 5.794710 6.125600 5.889331 5.866602 5.780914 42 H 4.305708 5.247928 5.271401 4.269422 2.964863 43 H 4.680008 5.878804 6.294715 5.551957 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093608 4.721436 3.029357 2.508522 1.400482 27 C 7.279005 5.973962 4.410655 3.779733 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490756 5.521082 4.950600 3.765181 2.421881 30 C 5.131196 4.136217 3.768391 2.486044 1.399935 31 C 8.828705 7.727474 6.621498 5.706019 4.230253 32 H 6.302771 7.324384 9.050044 9.460065 10.887567 33 H 5.009482 6.461457 8.796815 8.608589 9.784767 34 H 2.960622 3.076403 4.312608 4.685116 6.013804 35 H 4.893736 5.287786 6.708865 6.258284 6.924024 36 H 1.085133 2.128777 4.479196 3.910624 4.947734 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288627 4.840913 2.738267 2.738073 2.162428 39 H 8.220254 6.865736 5.072242 4.653622 3.404636 40 H 6.951540 6.156803 5.889980 4.632703 3.404676 41 H 4.481569 3.742413 4.034329 2.678142 2.147181 42 H 2.758273 4.153797 6.487362 6.216875 7.367791 43 H 3.078045 4.113090 6.091158 6.147145 7.433757 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918116 13.235186 13.610273 12.727631 11.354131 33 H 11.055596 12.180025 12.174867 11.039760 9.791892 34 H 6.984650 8.246246 8.652050 7.900017 6.573157 35 H 8.102948 8.923403 8.717356 7.641433 6.671340 36 H 6.251248 7.320112 7.320565 6.249434 4.962128 37 H 2.923500 4.253715 5.283553 5.303806 4.304204 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610079 9.730559 9.775273 8.706439 7.439667 43 H 8.502346 9.727584 10.008344 9.124611 7.809160 31 32 33 34 35 31 C 0.000000 32 H 15.019088 0.000000 33 H 13.463575 4.165985 0.000000 34 H 10.040033 5.510446 6.080524 0.000000 35 H 9.822243 7.950807 7.025782 4.190722 0.000000 36 H 8.638317 6.873439 4.873708 3.970076 5.143687 37 H 6.623477 9.745319 9.774916 5.015288 7.510510 38 H 4.583317 11.782588 11.261563 6.924086 8.544057 39 H 2.675138 14.051048 13.152240 9.050248 9.876304 40 H 2.676101 13.192904 11.226387 8.483375 7.734848 41 H 4.596810 10.721476 8.920114 6.136605 5.917698 42 H 11.083051 5.194896 2.573191 4.782276 6.256887 43 H 11.371405 4.811155 3.529805 4.757745 7.318239 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589658 2.280479 0.000000 39 H 8.309991 4.707680 2.454499 0.000000 40 H 6.579950 6.321474 4.956013 4.302101 0.000000 41 H 4.182926 4.775446 4.295504 4.955130 2.476303 42 H 2.492786 7.493909 8.823856 10.686075 8.984401 43 H 3.219979 6.969498 8.507357 10.579517 9.580684 41 42 43 41 H 0.000000 42 H 6.645261 0.000000 43 H 7.209447 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251298 0.0642732 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1511433759 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1170175866 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000004 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2851 1468. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2498 1753. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001690 -0.000000309 0.000000134 2 9 -0.000000155 -0.000002591 -0.000000193 3 9 -0.000001394 0.000001093 -0.000000071 4 8 0.000001538 0.000000548 0.000000191 5 1 0.000001739 0.000000636 0.000000192 6 7 0.000000416 0.000001847 0.000000176 7 7 0.000001347 0.000001335 0.000000215 8 7 0.000000581 0.000001789 0.000000179 9 7 -0.000000016 0.000000020 0.000000030 10 7 -0.000001761 -0.000001425 -0.000000307 11 6 0.000001242 0.000001390 0.000000196 12 6 0.000000014 0.000002132 0.000000147 13 6 0.000000409 0.000001883 0.000000199 14 6 0.000000615 0.000000994 0.000000123 15 6 -0.000000221 -0.000000032 0.000000002 16 6 0.000000155 -0.000000961 -0.000000062 17 6 -0.000000486 -0.000001651 -0.000000182 18 6 -0.000001513 -0.000001430 -0.000000265 19 6 -0.000001928 -0.000000552 -0.000000202 20 6 -0.000001145 0.000000244 -0.000000046 21 6 0.000000031 0.000000663 0.000000030 22 6 0.000000516 0.000000147 0.000000030 23 6 0.000001439 -0.000000693 0.000000093 24 6 0.000000504 -0.000000444 0.000000014 25 6 0.000000024 -0.000000670 -0.000000038 26 6 0.000000577 -0.000000979 -0.000000039 27 6 0.000000104 -0.000001277 -0.000000112 28 6 -0.000000891 -0.000001050 -0.000000205 29 6 -0.000001417 -0.000000667 -0.000000249 30 6 -0.000000987 -0.000000525 -0.000000135 31 6 -0.000001440 -0.000001169 -0.000000039 32 1 0.000001755 0.000001060 0.000000235 33 1 -0.000000667 0.000002507 0.000000116 34 1 0.000000918 -0.000001101 -0.000000004 35 1 -0.000001995 -0.000002086 -0.000000309 36 1 -0.000000534 0.000001149 0.000000032 37 1 0.000002008 -0.000001067 0.000000099 38 1 0.000001359 -0.000001061 0.000000049 39 1 0.000000525 -0.000001431 -0.000000038 40 1 -0.000002245 -0.000000597 -0.000000233 41 1 -0.000001408 -0.000000262 -0.000000137 42 1 -0.000000290 0.000002191 0.000000129 43 1 0.000000988 0.000002398 0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002591 RMS 0.000001009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000019 Search for a local minimum. Step number 98 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 98 DE= -1.55D-11 DEPred=-7.33D-11 R= 2.11D-01 Trust test= 2.11D-01 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00192 0.00230 0.00318 0.00913 0.01104 Eigenvalues --- 0.01229 0.01517 0.01553 0.01587 0.01813 Eigenvalues --- 0.01878 0.01937 0.01976 0.02065 0.02099 Eigenvalues --- 0.02118 0.02149 0.02154 0.02163 0.02198 Eigenvalues --- 0.02212 0.02228 0.02239 0.02246 0.02383 Eigenvalues --- 0.02460 0.02543 0.02559 0.02612 0.02739 Eigenvalues --- 0.02882 0.03397 0.04997 0.05287 0.05625 Eigenvalues --- 0.05752 0.06015 0.06563 0.06687 0.07345 Eigenvalues --- 0.07664 0.08276 0.09175 0.10125 0.12171 Eigenvalues --- 0.13053 0.14717 0.15834 0.15878 0.15968 Eigenvalues --- 0.16001 0.16003 0.16010 0.16023 0.16125 Eigenvalues --- 0.16750 0.17704 0.19566 0.20319 0.20862 Eigenvalues --- 0.22041 0.22526 0.22876 0.22958 0.23880 Eigenvalues --- 0.23983 0.24442 0.24530 0.24797 0.24995 Eigenvalues --- 0.25051 0.25417 0.25751 0.26029 0.27756 Eigenvalues --- 0.28745 0.29766 0.30345 0.30858 0.32235 Eigenvalues --- 0.33270 0.33830 0.34421 0.34717 0.34986 Eigenvalues --- 0.35084 0.35175 0.35269 0.35342 0.35415 Eigenvalues --- 0.35427 0.35464 0.35601 0.35710 0.35777 Eigenvalues --- 0.35999 0.36203 0.37013 0.40711 0.41555 Eigenvalues --- 0.42333 0.42555 0.44083 0.45837 0.46622 Eigenvalues --- 0.46750 0.47761 0.48242 0.49061 0.50460 Eigenvalues --- 0.50959 0.51312 0.52203 0.52598 0.53422 Eigenvalues --- 0.54727 0.56519 0.56903 0.58483 0.61226 Eigenvalues --- 0.64713 0.68751 1.28538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-4.13352451D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92125611D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000970 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 -0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 -0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 0.00000 0.00000 -0.00000 -0.00000 2.54457 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73731 -0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86583 -0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 -0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 0.00000 0.00000 0.00000 0.00000 1.94977 A9 2.00075 0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 -0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 -0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 -0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 -0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 -0.00000 0.00000 -0.00000 -0.00000 2.00703 A23 2.00702 -0.00000 0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A26 2.02757 -0.00000 0.00000 0.00000 0.00000 2.02757 A27 2.16568 0.00000 0.00000 0.00000 0.00000 2.16568 A28 1.94971 -0.00000 0.00000 -0.00000 -0.00000 1.94971 A29 2.07594 0.00000 0.00000 0.00000 0.00000 2.07594 A30 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A31 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A32 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A33 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A34 2.10872 -0.00000 0.00000 0.00000 0.00000 2.10872 A35 2.07580 0.00000 0.00000 -0.00000 -0.00000 2.07580 A36 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A37 2.03576 -0.00000 0.00000 -0.00000 -0.00000 2.03575 A38 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A39 2.16897 0.00000 0.00000 0.00000 0.00000 2.16898 A40 2.12817 0.00000 0.00000 0.00000 0.00000 2.12817 A41 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 A42 2.11560 0.00000 0.00000 0.00000 0.00000 2.11561 A43 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A44 2.19278 0.00000 0.00000 0.00000 0.00000 2.19278 A45 2.02782 0.00000 0.00000 0.00000 0.00000 2.02782 A46 2.13211 -0.00000 0.00000 0.00000 0.00000 2.13211 A47 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A48 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94508 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19564 0.00000 0.00000 0.00000 0.00000 2.19564 A51 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A52 1.93193 -0.00000 0.00000 -0.00000 -0.00000 1.93193 A53 2.10260 0.00000 0.00000 -0.00000 -0.00000 2.10260 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99686 0.00000 0.00000 -0.00000 -0.00000 1.99686 A56 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A57 2.20841 0.00000 0.00000 0.00000 0.00000 2.20841 A58 2.11860 -0.00000 0.00000 0.00000 0.00000 2.11860 A59 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 0.00000 0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A62 2.10217 -0.00000 0.00000 0.00000 0.00000 2.10217 A63 2.07330 -0.00000 0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 -0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A66 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A67 2.09649 -0.00000 0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 -0.00000 0.00000 0.00000 0.00000 2.08892 A71 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A72 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A73 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A74 2.07937 -0.00000 0.00000 0.00000 0.00000 2.07937 A75 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A77 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D2 3.13355 0.00000 0.00000 0.00000 0.00000 3.13355 D3 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D4 3.12251 -0.00000 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2.44758 -0.00000 0.00000 0.00000 0.00000 2.44758 D42 -0.10265 -0.00000 0.00000 -0.00000 -0.00000 -0.10266 D43 0.07933 0.00000 0.00000 0.00000 0.00000 0.07933 D44 2.67346 0.00000 0.00000 0.00000 0.00000 2.67346 D45 -2.39485 0.00000 0.00000 0.00000 0.00000 -2.39485 D46 0.19927 0.00000 0.00000 0.00000 0.00000 0.19927 D47 -2.89189 -0.00000 0.00000 -0.00000 -0.00000 -2.89189 D48 0.26652 -0.00000 0.00000 -0.00000 -0.00000 0.26651 D49 -0.27040 -0.00000 0.00000 -0.00000 -0.00000 -0.27040 D50 2.88801 -0.00000 0.00000 -0.00000 -0.00000 2.88801 D51 2.28730 -0.00000 0.00000 -0.00001 -0.00001 2.28729 D52 -0.83748 -0.00000 0.00000 -0.00001 -0.00001 -0.83749 D53 0.05085 0.00000 0.00000 0.00001 0.00001 0.05086 D54 3.08343 -0.00000 0.00000 0.00000 0.00000 3.08344 D55 -2.52205 0.00000 0.00000 0.00001 0.00001 -2.52204 D56 0.51053 -0.00000 0.00000 0.00000 0.00000 0.51054 D57 1.21008 0.00000 0.00000 0.00001 0.00001 1.21009 D58 -2.04052 0.00000 0.00000 0.00001 0.00001 -2.04052 D59 -0.22674 -0.00000 0.00000 0.00000 0.00000 -0.22674 D60 -2.56738 -0.00000 0.00000 0.00000 0.00000 -2.56738 D61 2.28238 -0.00000 0.00000 -0.00000 -0.00000 2.28238 D62 -0.05827 -0.00000 0.00000 -0.00000 -0.00000 -0.05827 D63 3.13134 0.00000 0.00000 0.00000 0.00000 3.13135 D64 -0.20466 -0.00000 0.00000 0.00000 0.00000 -0.20466 D65 -0.02725 0.00000 0.00000 0.00000 0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 0.00000 0.00000 2.91993 D67 -2.84012 -0.00000 0.00000 0.00000 0.00000 -2.84012 D68 0.47926 0.00000 0.00000 0.00000 0.00000 0.47926 D69 0.49219 0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47161 0.00000 0.00000 0.00000 0.00000 -2.47161 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 0.00000 -0.00000 -0.00000 2.69418 D73 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 D74 -0.25339 -0.00000 0.00000 -0.00000 -0.00000 -0.25339 D75 -0.06645 -0.00000 0.00000 -0.00001 -0.00001 -0.06646 D76 3.05894 -0.00000 0.00000 -0.00001 -0.00001 3.05893 D77 1.26686 -0.00000 0.00000 -0.00001 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-0.00685 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 0.00000 0.00000 0.00000 0.00000 3.12459 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.719171D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702875 5.253428 7.299985 2 9 0 -1.095075 8.018756 3.886637 3 9 0 3.921145 9.708284 4.018123 4 8 0 3.114597 5.637900 4.848980 5 1 0 3.291239 5.419320 3.912291 6 7 0 5.239007 7.464275 0.932074 7 7 0 4.373473 6.037478 2.444570 8 7 0 4.968084 7.082789 3.068150 9 7 0 2.058790 7.509276 8.470583 10 7 0 -0.511701 9.399499 15.388693 11 6 0 4.559880 6.315735 1.166692 12 6 0 5.473103 7.920341 2.151344 13 6 0 4.956315 7.167511 4.518559 14 6 0 3.554946 6.926148 5.049152 15 6 0 2.442635 8.032171 4.944383 16 6 0 1.083255 7.559955 4.602636 17 6 0 0.139091 8.436372 4.210745 18 6 0 0.379439 9.855975 4.369443 19 6 0 1.668198 10.259567 4.336098 20 6 0 2.682297 9.397533 4.456961 21 6 0 3.103874 7.548838 6.300880 22 6 0 2.323014 6.880687 7.361967 23 6 0 1.047573 5.474338 8.868863 24 6 0 1.335555 6.724876 9.341059 25 6 0 0.939870 7.282835 10.648892 26 6 0 0.403868 6.470879 11.656255 27 6 0 0.026670 7.010267 12.875427 28 6 0 0.187882 8.381324 13.106355 29 6 0 0.728876 9.202109 12.110869 30 6 0 1.100498 8.651704 10.894280 31 6 0 -0.199006 8.944590 14.368647 32 1 0 4.193067 5.666426 0.385214 33 1 0 5.989610 8.831725 2.412219 34 1 0 0.852067 6.506202 4.686082 35 1 0 -0.453333 10.488398 4.671815 36 1 0 3.744872 8.323852 6.708296 37 1 0 0.485859 4.683655 9.344123 38 1 0 0.287485 5.404406 11.498592 39 1 0 -0.386112 6.374514 13.650271 40 1 0 0.854333 10.263543 12.292026 41 1 0 1.519947 9.281013 10.118625 42 1 0 5.344810 8.140572 4.805512 43 1 0 5.602128 6.386930 4.928633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208312 0.000000 3 F 5.961299 5.294739 0.000000 4 O 2.854506 4.931117 4.231887 0.000000 5 H 3.745250 5.098773 4.336265 0.977940 0.000000 6 N 7.611988 7.011240 4.036835 4.815695 4.105768 7 N 5.596596 5.992499 4.019389 2.743286 1.925501 8 N 5.649476 6.189334 2.981904 2.948639 2.508288 9 N 2.566286 5.587396 5.303622 4.211031 5.163804 10 N 9.355290 11.599313 12.208003 11.763725 12.728393 11 C 6.848961 6.502069 4.477503 4.013421 3.154572 12 C 6.916325 6.794255 3.014993 4.248450 3.757203 13 C 4.688807 6.143555 2.788825 2.416777 2.489219 14 C 3.360716 4.916089 2.989549 1.376066 1.905918 15 C 3.717192 3.692479 2.419361 2.488607 2.934678 16 C 3.602734 2.338435 3.607020 2.807371 3.151839 17 C 4.703187 1.342615 3.994847 4.134299 4.373525 18 C 5.614535 2.404717 3.562151 5.050069 5.326489 19 C 5.817840 3.585934 2.341109 4.869797 5.122682 20 C 5.120124 4.061383 1.350514 3.804655 4.061238 21 C 2.868783 4.866268 3.246863 2.399961 3.205512 22 C 1.742523 5.005643 4.661612 2.913113 3.869538 23 C 1.714526 5.990624 7.050773 4.523141 5.441018 24 C 2.542846 6.110058 6.627190 4.952301 5.916139 25 C 3.989467 7.100047 7.664066 6.408918 7.374512 26 C 4.706027 8.062860 9.010720 7.374340 8.331366 27 C 6.081258 9.114478 10.044803 8.708762 9.670902 28 C 6.767043 9.315612 9.914335 9.180211 10.145694 29 C 6.299632 8.506768 8.714317 8.433877 9.385728 30 C 4.982981 7.370769 7.506927 7.048778 7.999740 31 C 8.198037 10.560902 11.166568 10.608404 11.573450 32 H 7.361092 6.764456 5.441377 4.592288 3.648921 33 H 7.420954 7.282004 2.761491 4.940042 4.601731 34 H 3.020895 2.591968 4.485392 2.428893 2.780221 35 H 6.241909 2.669731 4.491319 6.024021 6.347775 36 H 3.734615 5.610698 3.030636 3.326957 4.057060 37 H 2.446277 6.588354 8.087915 5.294069 6.157610 38 H 4.433331 8.166282 9.363988 7.229414 8.159334 39 H 6.778409 9.926465 11.065476 9.500541 10.452921 40 H 7.123324 8.915706 8.841443 9.050099 9.981231 41 H 4.919313 6.875268 6.569965 6.601844 7.521220 42 H 5.274627 6.506251 2.259320 3.352478 3.524232 43 H 4.702373 6.971452 3.832248 2.599077 2.703595 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181988 6.620935 6.150785 0.000000 10 N 15.678316 14.237923 13.681775 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410900 12 C 1.322655 2.200078 1.340549 7.194393 14.602507 13 C 3.609829 2.432717 1.452929 4.912326 12.370965 14 C 4.480622 2.871162 2.438414 3.779512 11.382495 15 C 4.923498 3.735773 3.286254 3.585364 10.939894 16 C 5.545490 4.219090 4.204073 3.989392 11.057433 17 C 6.140342 5.177264 5.143625 4.763504 11.238224 18 C 6.414916 5.851356 5.517208 5.014635 11.064645 19 C 5.670249 5.359331 4.752773 4.981026 11.298298 20 C 4.764355 4.266118 3.537182 4.479223 11.388784 21 C 5.778410 4.332115 3.760720 2.408605 9.954179 22 C 7.084287 5.394088 5.047187 1.301525 8.877407 23 C 9.193508 7.256051 7.183717 2.306980 7.768295 24 C 9.300252 7.567234 7.257599 1.376982 6.865846 25 C 10.626950 8.980615 8.586860 2.459327 5.390087 26 C 11.805653 10.039957 9.744846 3.737049 4.831788 27 C 13.039105 11.342125 10.982054 4.876594 3.509242 28 C 13.212417 11.691298 11.193841 5.074559 2.595220 29 C 12.178949 10.804412 10.209464 4.229189 3.510289 30 C 10.852778 9.431021 8.869499 2.845659 4.833025 31 C 14.570684 13.097423 12.564488 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562968 16.160911 33 H 2.150385 3.228120 2.128975 7.341934 14.525092 34 H 5.852838 4.200521 4.460016 4.096923 11.170359 35 H 7.452095 6.933207 6.600126 5.442110 10.772214 36 H 6.027940 4.878730 4.035734 2.571393 9.727524 37 H 10.054195 8.034315 8.076758 3.349824 7.731180 38 H 11.849555 9.953462 9.787611 4.091068 5.633148 39 H 13.949268 12.179285 11.880671 5.839041 3.491191 40 H 12.494390 11.279023 10.588674 4.862112 3.493132 41 H 10.075945 8.806490 8.150524 2.479002 5.649358 42 H 3.933459 3.307650 2.068636 4.962782 12.160894 43 H 4.155119 2.793256 2.085096 5.134230 12.484684 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056598 3.614559 1.517768 0.000000 15 C 4.658308 4.122780 2.692128 1.572100 0.000000 16 C 5.043879 5.040782 3.893800 2.590433 1.479085 17 C 5.771199 5.741003 4.991033 3.827763 2.451106 18 C 6.345629 5.883202 5.310167 4.373755 2.813112 19 C 5.827587 4.972166 4.517280 3.896145 2.435376 20 C 4.883510 3.909804 3.185585 2.686997 1.469433 21 C 5.477260 4.792694 2.598772 1.469024 1.584592 22 C 6.610913 6.176936 3.886066 2.620847 2.680473 23 C 8.506920 8.407932 6.088534 4.794253 4.887765 24 C 8.796815 8.380958 6.046679 4.835977 4.718623 25 C 10.195679 9.652199 7.329810 6.190553 5.946530 26 C 11.283946 10.869288 8.494514 7.334192 7.186335 27 C 12.574850 12.062248 9.703781 8.585243 8.353600 28 C 12.881637 12.172031 9.897552 8.852863 8.474880 29 C 11.949174 11.105979 8.924909 7.939428 7.460847 30 C 10.585370 9.802730 7.597366 6.570189 6.130777 31 C 14.277588 13.508680 11.258756 10.247891 9.829930 32 H 1.080214 3.136533 4.463221 4.873029 5.426489 33 H 3.150503 1.079563 2.876452 4.063524 4.430821 34 H 5.115688 5.456983 4.160558 2.759298 2.219280 35 H 7.404681 6.933278 6.349494 5.375714 3.807095 36 H 5.950307 4.890340 2.756750 2.177707 2.211851 37 H 9.280717 9.331925 7.031400 5.735403 5.865087 38 H 11.217488 10.981422 8.580640 7.388321 7.382918 39 H 13.427808 12.997896 10.609360 9.477103 9.302801 40 H 12.372927 11.386706 9.318715 8.419664 7.841529 41 H 9.908137 8.997581 6.901903 5.948628 5.402198 42 H 4.145740 2.666378 1.086333 2.176649 2.907518 43 H 3.904299 3.175111 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639518 3.734478 4.059049 3.642745 2.644890 22 C 3.100374 4.137618 4.645969 4.582740 3.860397 23 C 4.748870 5.594377 6.315847 6.620388 6.126064 24 C 4.818056 5.539032 5.952722 6.136312 5.728109 25 C 6.054301 6.589509 6.809303 7.017318 6.771116 26 C 7.169462 7.705121 8.034742 8.338907 8.098541 27 C 8.358086 8.781978 8.976316 9.282925 9.144505 28 C 8.590086 8.895914 8.862557 9.090464 9.059073 29 C 7.693882 7.959030 7.776845 7.902379 7.901668 30 C 6.385687 6.755762 6.674106 6.776227 6.670640 31 C 9.946677 10.176226 10.057301 10.289201 10.331921 32 H 5.571627 6.224307 6.926049 6.563641 5.725618 33 H 5.521561 6.133480 6.029414 4.941118 3.929303 34 H 1.082038 2.111833 3.397737 3.856981 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478728 4.387719 4.375360 3.699580 2.711156 37 H 5.577785 6.368258 7.177162 7.587426 7.136480 38 H 7.268690 7.894781 8.405337 8.762436 8.441846 39 H 9.242511 9.676350 9.941851 10.298914 10.152375 40 H 8.154049 8.316083 7.947261 7.997448 8.091951 41 H 5.794729 6.125622 5.889349 5.866615 5.780924 42 H 4.305709 5.247930 5.271402 4.269423 2.964864 43 H 4.680008 5.878805 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093608 4.721437 3.029357 2.508522 1.400482 27 C 7.279005 5.973962 4.410655 3.779733 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490755 5.521082 4.950601 3.765181 2.421881 30 C 5.131195 4.136216 3.768391 2.486044 1.399935 31 C 8.828704 7.727474 6.621498 5.706019 4.230254 32 H 6.302770 7.324384 9.050045 9.460066 10.887568 33 H 5.009486 6.461461 8.796819 8.608592 9.784770 34 H 2.960624 3.076408 4.312612 4.685125 6.013815 35 H 4.893730 5.287779 6.708854 6.258279 6.924023 36 H 1.085133 2.128777 4.479196 3.910623 4.947732 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288629 4.840914 2.738266 2.738073 2.162428 39 H 8.220254 6.865736 5.072241 4.653622 3.404636 40 H 6.951539 6.156803 5.889980 4.632703 3.404676 41 H 4.481567 3.742412 4.034330 2.678142 2.147181 42 H 2.758273 4.153797 6.487363 6.216873 7.367788 43 H 3.078045 4.113089 6.091158 6.147142 7.433752 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918117 13.235187 13.610275 12.727633 11.354133 33 H 11.055600 12.180028 12.174869 11.039761 9.791894 34 H 6.984657 8.246256 8.652064 7.900035 6.573175 35 H 8.102941 8.923399 8.717361 7.641445 6.671350 36 H 6.251248 7.320112 7.320562 6.249429 4.962123 37 H 2.923499 4.253715 5.283554 5.303808 4.304206 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610079 9.730557 9.775268 8.706431 7.439660 43 H 8.502344 9.727580 10.008337 9.124600 7.809150 31 32 33 34 35 31 C 0.000000 32 H 15.019090 0.000000 33 H 13.463576 4.165985 0.000000 34 H 10.040048 5.510441 6.080530 0.000000 35 H 9.822250 7.950810 7.025799 4.190722 0.000000 36 H 8.638314 6.873438 4.873711 3.970078 5.143680 37 H 6.623478 9.745321 9.774920 5.015290 7.510498 38 H 4.583317 11.782589 11.261568 6.924089 8.544043 39 H 2.675138 14.051049 13.152244 9.050255 9.876296 40 H 2.676101 13.192906 11.226386 8.483395 7.734867 41 H 4.596811 10.721478 8.920115 6.136625 5.917716 42 H 11.083046 5.194896 2.573191 4.782276 6.256887 43 H 11.371396 4.811157 3.529802 4.757745 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589661 2.280476 0.000000 39 H 8.309991 4.707680 2.454498 0.000000 40 H 6.579943 6.321476 4.956013 4.302101 0.000000 41 H 4.182917 4.775448 4.295504 4.955130 2.476303 42 H 2.492786 7.493909 8.823858 10.686074 8.984391 43 H 3.219980 6.969499 8.507359 10.579515 9.580670 41 42 43 41 H 0.000000 42 H 6.645251 0.000000 43 H 7.209434 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251296 0.0642732 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1509325042 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1168067189 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000002 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1225 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1806 1313. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001716 -0.000000303 0.000000129 2 9 -0.000000250 -0.000002620 -0.000000225 3 9 -0.000001375 0.000001129 -0.000000026 4 8 0.000001568 0.000000575 0.000000150 5 1 0.000001749 0.000000628 0.000000222 6 7 0.000000386 0.000001922 0.000000104 7 7 0.000001399 0.000001273 0.000000222 8 7 0.000000583 0.000001788 0.000000155 9 7 -0.000000019 0.000000036 -0.000000071 10 7 -0.000001794 -0.000001384 -0.000000212 11 6 0.000001241 0.000001400 0.000000300 12 6 -0.000000008 0.000002098 0.000000140 13 6 0.000000399 0.000001899 0.000000189 14 6 0.000000564 0.000000906 0.000000132 15 6 -0.000000312 0.000000087 -0.000000059 16 6 0.000000177 -0.000000912 -0.000000020 17 6 -0.000000313 -0.000001665 -0.000000100 18 6 -0.000001618 -0.000001559 -0.000000219 19 6 -0.000001815 -0.000000328 -0.000000240 20 6 -0.000001191 0.000000003 -0.000000065 21 6 0.000000075 0.000000600 0.000000048 22 6 0.000000496 0.000000159 0.000000064 23 6 0.000001461 -0.000000727 0.000000048 24 6 0.000000514 -0.000000421 0.000000025 25 6 0.000000022 -0.000000634 -0.000000026 26 6 0.000000582 -0.000000999 -0.000000003 27 6 0.000000123 -0.000001059 -0.000000015 28 6 -0.000000917 -0.000001038 -0.000000138 29 6 -0.000001522 -0.000000735 -0.000000085 30 6 -0.000001006 -0.000000516 -0.000000119 31 6 -0.000001332 -0.000001325 -0.000000392 32 1 0.000001760 0.000001069 0.000000240 33 1 -0.000000687 0.000002523 0.000000128 34 1 0.000000916 -0.000001046 0.000000005 35 1 -0.000001997 -0.000002064 -0.000000363 36 1 -0.000000532 0.000001132 0.000000025 37 1 0.000001998 -0.000001083 0.000000109 38 1 0.000001378 -0.000001083 0.000000047 39 1 0.000000555 -0.000001427 -0.000000068 40 1 -0.000002257 -0.000000631 -0.000000263 41 1 -0.000001415 -0.000000256 -0.000000163 42 1 -0.000000300 0.000002198 0.000000126 43 1 0.000001001 0.000002390 0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002620 RMS 0.000001011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000035 Search for a local minimum. Step number 99 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 99 DE= 9.09D-12 DEPred=-1.72D-12 R=-5.29D+00 Trust test=-5.29D+00 RLast= 3.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00186 0.00241 0.00305 0.00920 0.01108 Eigenvalues --- 0.01266 0.01545 0.01565 0.01590 0.01812 Eigenvalues --- 0.01878 0.01957 0.01980 0.02065 0.02098 Eigenvalues --- 0.02118 0.02152 0.02155 0.02163 0.02198 Eigenvalues --- 0.02213 0.02228 0.02238 0.02254 0.02388 Eigenvalues --- 0.02461 0.02542 0.02561 0.02598 0.02794 Eigenvalues --- 0.02914 0.03393 0.04984 0.05350 0.05515 Eigenvalues --- 0.05731 0.06022 0.06554 0.06909 0.07344 Eigenvalues --- 0.07675 0.08293 0.09172 0.10240 0.12266 Eigenvalues --- 0.13058 0.14798 0.15737 0.15868 0.15956 Eigenvalues --- 0.16000 0.16003 0.16010 0.16030 0.16117 Eigenvalues --- 0.16785 0.17813 0.19583 0.20361 0.20878 Eigenvalues --- 0.22009 0.22399 0.22799 0.22961 0.23787 Eigenvalues --- 0.23997 0.24451 0.24598 0.24749 0.25004 Eigenvalues --- 0.25062 0.25451 0.25743 0.26027 0.27915 Eigenvalues --- 0.29191 0.29765 0.30452 0.30884 0.32274 Eigenvalues --- 0.33188 0.34014 0.34334 0.34766 0.34951 Eigenvalues --- 0.35074 0.35181 0.35268 0.35337 0.35413 Eigenvalues --- 0.35422 0.35449 0.35605 0.35687 0.35780 Eigenvalues --- 0.35999 0.36203 0.36822 0.40731 0.41651 Eigenvalues --- 0.42362 0.42554 0.44218 0.45832 0.46581 Eigenvalues --- 0.46634 0.47894 0.48463 0.49145 0.50291 Eigenvalues --- 0.50627 0.51336 0.52244 0.52647 0.53366 Eigenvalues --- 0.54768 0.56421 0.56914 0.58501 0.61290 Eigenvalues --- 0.64744 0.68886 1.28388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.84881395D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.86472377D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002477 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 -0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 -0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 -0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 -0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 -0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54457 -0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 -0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86584 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 -0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94977 -0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 -0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 -0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 0.00000 0.00000 -0.00000 -0.00000 1.90511 A18 1.96091 -0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 -0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 -0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 0.00000 0.00000 -0.00000 -0.00000 2.11061 A26 2.02757 0.00000 0.00000 -0.00000 -0.00000 2.02757 A27 2.16568 -0.00000 0.00000 -0.00000 -0.00000 2.16568 A28 1.94971 0.00000 0.00000 0.00000 0.00000 1.94971 A29 2.07594 0.00000 0.00000 -0.00000 -0.00000 2.07594 A30 2.09361 -0.00000 0.00000 0.00000 0.00000 2.09361 A31 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A32 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A33 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A34 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07580 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A36 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A37 2.03575 0.00000 0.00000 0.00000 0.00000 2.03576 A38 2.06335 0.00000 0.00000 -0.00000 -0.00000 2.06335 A39 2.16898 -0.00000 0.00000 -0.00000 -0.00000 2.16897 A40 2.12817 -0.00000 0.00000 -0.00000 -0.00000 2.12817 A41 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 A42 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A43 2.10084 0.00000 0.00000 0.00000 0.00000 2.10085 A44 2.19278 0.00000 0.00000 -0.00000 -0.00000 2.19278 A45 2.02782 -0.00000 0.00000 -0.00000 -0.00000 2.02782 A46 2.13211 0.00000 0.00000 -0.00000 -0.00000 2.13211 A47 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A48 1.94508 0.00000 0.00000 0.00000 0.00000 1.94509 A49 1.99223 0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19564 -0.00000 0.00000 -0.00000 -0.00000 2.19564 A51 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A52 1.93193 -0.00000 0.00000 0.00000 0.00000 1.93193 A53 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A54 2.24859 0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99686 -0.00000 0.00000 -0.00000 -0.00000 1.99686 A56 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A57 2.20841 -0.00000 0.00000 -0.00000 -0.00000 2.20841 A58 2.11860 0.00000 0.00000 -0.00000 -0.00000 2.11860 A59 2.08773 0.00000 0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 -0.00000 0.00000 0.00000 0.00000 2.07686 A61 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A62 2.10217 0.00000 0.00000 -0.00000 -0.00000 2.10217 A63 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A64 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 -0.00000 0.00000 0.00000 0.00000 2.09943 A66 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A67 2.09649 0.00000 0.00000 0.00000 0.00000 2.09649 A68 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A69 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 0.00000 0.00000 -0.00000 -0.00000 2.08892 A71 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A72 2.09956 -0.00000 0.00000 0.00000 0.00000 2.09956 A73 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A74 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A75 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A76 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A77 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D2 3.13355 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D3 -0.00838 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -2.58419 D41 2.44758 -0.00000 0.00000 0.00000 0.00000 2.44758 D42 -0.10266 -0.00000 0.00000 0.00000 0.00000 -0.10265 D43 0.07933 0.00000 0.00000 -0.00000 -0.00000 0.07933 D44 2.67346 -0.00000 0.00000 0.00000 0.00000 2.67346 D45 -2.39485 -0.00000 0.00000 -0.00000 -0.00000 -2.39486 D46 0.19927 -0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89189 0.00000 0.00000 0.00001 0.00001 -2.89189 D48 0.26651 0.00000 0.00000 0.00001 0.00001 0.26652 D49 -0.27040 0.00000 0.00000 0.00001 0.00001 -0.27039 D50 2.88801 0.00000 0.00000 0.00001 0.00001 2.88801 D51 2.28729 0.00000 0.00000 0.00001 0.00001 2.28730 D52 -0.83749 0.00000 0.00000 0.00001 0.00001 -0.83748 D53 0.05086 -0.00000 0.00000 -0.00001 -0.00001 0.05084 D54 3.08344 0.00000 0.00000 -0.00001 -0.00001 3.08343 D55 -2.52204 -0.00000 0.00000 -0.00001 -0.00001 -2.52206 D56 0.51054 -0.00000 0.00000 -0.00001 -0.00001 0.51053 D57 1.21009 -0.00000 0.00000 -0.00001 -0.00001 1.21007 D58 -2.04052 -0.00000 0.00000 -0.00001 -0.00001 -2.04053 D59 -0.22674 0.00000 0.00000 -0.00000 -0.00000 -0.22674 D60 -2.56738 0.00000 0.00000 -0.00000 -0.00000 -2.56738 D61 2.28238 0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 0.00000 0.00000 0.00000 0.00000 -0.05826 D63 3.13135 -0.00000 0.00000 -0.00000 -0.00000 3.13134 D64 -0.20466 0.00000 0.00000 -0.00000 -0.00000 -0.20466 D65 -0.02725 -0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 0.00000 0.00000 -0.00000 -0.00000 -2.84013 D68 0.47926 -0.00000 0.00000 -0.00001 -0.00001 0.47926 D69 0.49219 -0.00000 0.00000 -0.00000 -0.00000 0.49219 D70 -2.47161 -0.00000 0.00000 -0.00000 -0.00000 -2.47162 D71 -0.25770 0.00000 0.00000 0.00000 0.00000 -0.25770 D72 2.69418 0.00000 0.00000 0.00000 0.00000 2.69418 D73 2.77576 0.00000 0.00000 0.00001 0.00001 2.77577 D74 -0.25339 0.00000 0.00000 0.00000 0.00000 -0.25339 D75 -0.06646 0.00000 0.00000 0.00002 0.00002 -0.06644 D76 3.05893 0.00000 0.00000 0.00002 0.00002 3.05895 D77 1.26685 0.00000 0.00000 0.00002 0.00002 1.26687 D78 -1.89094 0.00000 0.00000 0.00002 0.00002 -1.89092 D79 -2.68232 0.00000 0.00000 0.00002 0.00002 -2.68230 D80 0.44307 0.00000 0.00000 0.00002 0.00002 0.44309 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D83 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12163 D84 0.00999 0.00000 0.00000 0.00000 0.00000 0.00999 D85 -2.95342 0.00000 0.00000 0.00002 0.00002 -2.95341 D86 0.18857 0.00000 0.00000 0.00002 0.00002 0.18859 D87 0.19856 0.00000 0.00000 0.00002 0.00002 0.19858 D88 -2.94263 0.00000 0.00000 0.00002 0.00002 -2.94261 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13238 D90 0.02164 0.00000 0.00000 0.00000 0.00000 0.02164 D91 0.00882 -0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12035 0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12459 0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.963857D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702903 5.253414 7.299995 2 9 0 -1.095067 8.018783 3.886662 3 9 0 3.921168 9.708283 4.018148 4 8 0 3.114591 5.637898 4.848974 5 1 0 3.291232 5.419318 3.912284 6 7 0 5.238975 7.464281 0.932063 7 7 0 4.373464 6.037471 2.444560 8 7 0 4.968075 7.082782 3.068141 9 7 0 2.058798 7.509270 8.470583 10 7 0 -0.511741 9.399509 15.388672 11 6 0 4.559857 6.315736 1.166683 12 6 0 5.473082 7.920341 2.151334 13 6 0 4.956318 7.167497 4.518550 14 6 0 3.554951 6.926141 5.049151 15 6 0 2.442646 8.032174 4.944396 16 6 0 1.083262 7.559968 4.602655 17 6 0 0.139103 8.436391 4.210764 18 6 0 0.379461 9.855992 4.369460 19 6 0 1.668222 10.259578 4.336114 20 6 0 2.682315 9.397536 4.456977 21 6 0 3.103892 7.548827 6.300885 22 6 0 2.323031 6.880677 7.361972 23 6 0 1.047594 5.474327 8.868870 24 6 0 1.335566 6.724869 9.341061 25 6 0 0.939871 7.282833 10.648889 26 6 0 0.403891 6.470874 11.656261 27 6 0 0.026682 7.010266 12.875429 28 6 0 0.187862 8.381329 13.106342 29 6 0 0.728834 9.202116 12.110847 30 6 0 1.100467 8.651707 10.894263 31 6 0 -0.199037 8.944598 14.368630 32 1 0 4.193039 5.666430 0.385205 33 1 0 5.989585 8.831727 2.412209 34 1 0 0.852066 6.506217 4.686104 35 1 0 -0.453308 10.488420 4.671828 36 1 0 3.744897 8.323834 6.708301 37 1 0 0.485883 4.683642 9.344132 38 1 0 0.287534 5.404396 11.498610 39 1 0 -0.386081 6.374510 13.650281 40 1 0 0.854266 10.263555 12.291993 41 1 0 1.519900 9.281019 10.118601 42 1 0 5.344821 8.140554 4.805505 43 1 0 5.602129 6.386910 4.928615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208335 0.000000 3 F 5.961299 5.294743 0.000000 4 O 2.854505 4.931114 4.231887 0.000000 5 H 3.745251 5.098774 4.336270 0.977940 0.000000 6 N 7.611984 7.011221 4.036840 4.815690 4.105763 7 N 5.596596 5.992502 4.019404 2.743287 1.925500 8 N 5.649472 6.189327 2.981909 2.948637 2.508285 9 N 2.566286 5.587379 5.303608 4.211032 5.163805 10 N 9.355289 11.599263 12.207982 11.763726 12.728393 11 C 6.848959 6.502063 4.477516 4.013418 3.154568 12 C 6.916319 6.794235 3.014990 4.248445 3.757197 13 C 4.688802 6.143552 2.788822 2.416777 2.489216 14 C 3.360714 4.916087 2.989548 1.376066 1.905919 15 C 3.717200 3.692478 2.419360 2.488609 2.934683 16 C 3.602748 2.338434 3.607023 2.807370 3.151845 17 C 4.703208 1.342615 3.994850 4.134296 4.373527 18 C 5.614558 2.404717 3.562152 5.050068 5.326490 19 C 5.817858 3.585936 2.341109 4.869798 5.122685 20 C 5.120132 4.061384 1.350515 3.804655 4.061242 21 C 2.868783 4.866270 3.246856 2.399960 3.205513 22 C 1.742523 5.005643 4.661605 2.913113 3.869539 23 C 1.714526 5.990631 7.050767 4.523140 5.441018 24 C 2.542846 6.110046 6.627179 4.952301 5.916140 25 C 3.989467 7.100022 7.664051 6.408919 7.374513 26 C 4.706027 8.062852 9.010706 7.374341 8.331368 27 C 6.081258 9.114459 10.044787 8.708764 9.670903 28 C 6.767042 9.315571 9.914316 9.180212 10.145695 29 C 6.299631 8.506710 8.714297 8.433878 9.385727 30 C 4.982980 7.370715 7.506908 7.048778 7.999739 31 C 8.198037 10.560855 11.166548 10.608405 11.573450 32 H 7.361093 6.764453 5.441393 4.592286 3.648919 33 H 7.420946 7.281977 2.761475 4.940036 4.601725 34 H 3.020905 2.591967 4.485395 2.428893 2.780229 35 H 6.241939 2.669729 4.491319 6.024023 6.347778 36 H 3.734612 5.610700 3.030625 3.326957 4.057060 37 H 2.446277 6.588365 8.087911 5.294068 6.157611 38 H 4.433332 8.166295 9.363976 7.229415 8.159336 39 H 6.778409 9.926457 11.065461 9.500543 10.452923 40 H 7.123323 8.915632 8.841421 9.050100 9.981230 41 H 4.919312 6.875199 6.569945 6.601844 7.521218 42 H 5.274622 6.506248 2.259312 3.352477 3.524230 43 H 4.702364 6.971449 3.832244 2.599078 2.703592 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181982 6.620938 6.150786 0.000000 10 N 15.678309 14.237926 13.681780 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811964 15.410897 12 C 1.322655 2.200078 1.340549 7.194389 14.602505 13 C 3.609829 2.432717 1.452929 4.912331 12.370978 14 C 4.480618 2.871165 2.438413 3.779512 11.382497 15 C 4.923492 3.735783 3.286255 3.585354 10.939877 16 C 5.545480 4.219099 4.204071 3.989374 11.057401 17 C 6.140324 5.177268 5.143619 4.763490 11.238185 18 C 6.414893 5.851359 5.517201 5.014627 11.064612 19 C 5.670231 5.359337 4.752769 4.981022 11.298274 20 C 4.764347 4.266127 3.537181 4.479213 11.388764 21 C 5.778405 4.332118 3.760719 2.408605 9.954180 22 C 7.084282 5.394090 5.047187 1.301525 8.877407 23 C 9.193503 7.256052 7.183715 2.306980 7.768294 24 C 9.300246 7.567236 7.257600 1.376982 6.865846 25 C 10.626943 8.980618 8.586862 2.459327 5.390087 26 C 11.805648 10.039959 9.744846 3.737048 4.831788 27 C 13.039099 11.342128 10.982055 4.876594 3.509241 28 C 13.212410 11.691301 11.193844 5.074559 2.595220 29 C 12.178943 10.804416 10.209470 4.229190 3.510289 30 C 10.852772 9.431024 8.869505 2.845661 4.833025 31 C 14.570677 13.097427 12.564492 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562966 16.160905 33 H 2.150385 3.228120 2.128975 7.341927 14.525089 34 H 5.852835 4.200533 4.460018 4.096901 11.170321 35 H 7.452070 6.933210 6.600120 5.442109 10.772181 36 H 6.027936 4.878733 4.035733 2.571398 9.727533 37 H 10.054190 8.034315 8.076756 3.349824 7.731178 38 H 11.849549 9.953463 9.787608 4.091066 5.633147 39 H 13.949262 12.179287 11.880670 5.839039 3.491191 40 H 12.494383 11.279027 10.588682 4.862114 3.493132 41 H 10.075938 8.806494 8.150531 2.479005 5.649358 42 H 3.933459 3.307651 2.068636 4.962788 12.160909 43 H 4.155121 2.793251 2.085096 5.134241 12.484708 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056598 3.614555 1.517768 0.000000 15 C 4.658311 4.122771 2.692129 1.572102 0.000000 16 C 5.043880 5.040770 3.893799 2.590432 1.479084 17 C 5.771194 5.740984 4.991030 3.827762 2.451105 18 C 6.345621 5.883180 5.310165 4.373756 2.813112 19 C 5.827584 4.972147 4.517280 3.896148 2.435378 20 C 4.883512 3.909792 3.185585 2.686998 1.469433 21 C 5.477260 4.792688 2.598771 1.469023 1.584592 22 C 6.610912 6.176931 3.886067 2.620847 2.680472 23 C 8.506918 8.407926 6.088532 4.794252 4.887765 24 C 8.796812 8.380953 6.046683 4.835977 4.718616 25 C 10.195677 9.652195 7.329816 6.190553 5.946519 26 C 11.283944 10.869282 8.494515 7.334191 7.186329 27 C 12.574847 12.062244 9.703785 8.585242 8.353590 28 C 12.881634 12.172028 9.897562 8.852863 8.474865 29 C 11.949170 11.105978 8.924924 7.939430 7.460827 30 C 10.585366 9.802728 7.597380 6.570191 6.130758 31 C 14.277584 13.508677 11.258768 10.247892 9.829913 32 H 1.080214 3.136533 4.463221 4.873030 5.426494 33 H 3.150503 1.079563 2.876452 4.063517 4.430805 34 H 5.115694 5.456976 4.160558 2.759297 2.219279 35 H 7.404672 6.933254 6.349494 5.375718 3.807097 36 H 5.950307 4.890335 2.756749 2.177707 2.211851 37 H 9.280715 9.331919 7.031398 5.735402 5.865088 38 H 11.217487 10.981415 8.580635 7.388318 7.382916 39 H 13.427806 12.997891 10.609362 9.477102 9.302794 40 H 12.372922 11.386706 9.318735 8.419667 7.841505 41 H 9.908132 8.997580 6.901921 5.948631 5.402173 42 H 4.145740 2.666378 1.086333 2.176649 2.907517 43 H 3.904297 3.175115 1.092950 2.120433 3.562228 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448524 0.000000 19 C 2.775089 2.382841 1.350889 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639517 3.734480 4.059056 3.642752 2.644890 22 C 3.100370 4.137620 4.645976 4.582746 3.860396 23 C 4.748870 5.594384 6.315859 6.620399 6.126065 24 C 4.818043 5.539023 5.952721 6.136311 5.728102 25 C 6.054281 6.589490 6.809291 7.017310 6.771105 26 C 7.169452 7.705115 8.034743 8.338907 8.098534 27 C 8.358070 8.781964 8.976309 9.282919 9.144494 28 C 8.590057 8.895882 8.862531 9.090445 9.059055 29 C 7.693843 7.958984 7.776804 7.902350 7.901645 30 C 6.385650 6.755719 6.674070 6.776202 6.670619 31 C 9.946646 10.176190 10.057271 10.289179 10.331902 32 H 5.571632 6.224306 6.926045 6.563642 5.725624 33 H 5.521543 6.133452 6.029382 4.941088 3.929282 34 H 1.082038 2.111833 3.397736 3.856984 3.429582 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478726 4.387723 4.375368 3.699588 2.711157 37 H 5.577788 6.368268 7.177178 7.587439 7.136483 38 H 7.268692 7.894791 8.405352 8.762445 8.441845 39 H 9.242500 9.676344 9.941851 10.298913 10.152368 40 H 8.154001 8.316023 7.947205 7.997409 8.091923 41 H 5.794681 6.125564 5.889297 5.866578 5.780897 42 H 4.305707 5.247927 5.271401 4.269422 2.964863 43 H 4.680007 5.878804 6.294715 5.551957 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093607 4.721436 3.029358 2.508522 1.400482 27 C 7.279004 5.973962 4.410656 3.779733 2.421918 28 C 7.450540 6.309413 5.210179 4.270647 2.794868 29 C 6.490757 5.521083 4.950600 3.765181 2.421881 30 C 5.131197 4.136217 3.768390 2.486044 1.399935 31 C 8.828705 7.727474 6.621498 5.706019 4.230254 32 H 6.302771 7.324384 9.050044 9.460064 10.887565 33 H 5.009477 6.461453 8.796811 8.608585 9.784764 34 H 2.960619 3.076398 4.312605 4.685105 6.013788 35 H 4.893741 5.287792 6.708875 6.258284 6.924016 36 H 1.085133 2.128778 4.479196 3.910626 4.947737 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288625 4.840912 2.738269 2.738072 2.162428 39 H 8.220253 6.865735 5.072242 4.653622 3.404636 40 H 6.951542 6.156804 5.889979 4.632703 3.404676 41 H 4.481571 3.742414 4.034328 2.678142 2.147181 42 H 2.758272 4.153797 6.487362 6.216877 7.367796 43 H 3.078045 4.113091 6.091158 6.147150 7.433765 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918116 13.235185 13.610270 12.727626 11.354127 33 H 11.055592 12.180021 12.174865 11.039759 9.791891 34 H 6.984640 8.246233 8.652030 7.899991 6.573133 35 H 8.102949 8.923397 8.717337 7.641403 6.671314 36 H 6.251248 7.320113 7.320570 6.249442 4.962136 37 H 2.923502 4.253716 5.283552 5.303805 4.304203 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145007 1.083332 42 H 8.610080 9.730561 9.775280 8.706450 7.439677 43 H 8.502350 9.727591 10.008357 9.124628 7.809175 31 32 33 34 35 31 C 0.000000 32 H 15.019084 0.000000 33 H 13.463573 4.165985 0.000000 34 H 10.040011 5.510451 6.080518 0.000000 35 H 9.822220 7.950803 7.025766 4.190722 0.000000 36 H 8.638322 6.873440 4.873703 3.970073 5.143693 37 H 6.623476 9.745320 9.774912 5.015286 7.510523 38 H 4.583317 11.782589 11.261558 6.924085 8.544069 39 H 2.675138 14.051048 13.152236 9.050238 9.876304 40 H 2.676101 13.192898 11.226387 8.483345 7.734806 41 H 4.596811 10.721470 8.920114 6.136575 5.917660 42 H 11.083059 5.194896 2.573190 4.782276 6.256888 43 H 11.371419 4.811154 3.529809 4.757745 7.318240 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589655 2.280483 0.000000 39 H 8.309990 4.707682 2.454499 0.000000 40 H 6.579961 6.321472 4.956013 4.302101 0.000000 41 H 4.182937 4.775443 4.295504 4.955130 2.476303 42 H 2.492785 7.493908 8.823852 10.686075 8.984415 43 H 3.219979 6.969497 8.507355 10.579521 9.580705 41 42 43 41 H 0.000000 42 H 6.645274 0.000000 43 H 7.209467 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251302 0.0642733 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1514853251 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1173595277 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000002 0.000009 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2319 1651. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2132 390. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001608 -0.000000308 0.000000091 2 9 -0.000000103 -0.000002573 -0.000000204 3 9 -0.000001314 0.000001092 -0.000000144 4 8 0.000001508 0.000000482 0.000000165 5 1 0.000001738 0.000000676 0.000000244 6 7 0.000000560 0.000001738 0.000000298 7 7 0.000001158 0.000001310 0.000000215 8 7 0.000000606 0.000001845 0.000000197 9 7 0.000000089 0.000000011 0.000000158 10 7 -0.000001697 -0.000001446 -0.000000312 11 6 0.000001315 0.000001441 0.000000090 12 6 -0.000000027 0.000002233 -0.000000031 13 6 0.000000460 0.000001880 0.000000246 14 6 0.000000661 0.000001046 0.000000152 15 6 -0.000000182 -0.000000193 0.000000124 16 6 0.000000091 -0.000000929 -0.000000138 17 6 -0.000000536 -0.000001703 -0.000000229 18 6 -0.000001488 -0.000001231 -0.000000264 19 6 -0.000002014 -0.000000782 -0.000000181 20 6 -0.000001182 0.000000406 -0.000000008 21 6 0.000000012 0.000000742 -0.000000018 22 6 0.000000481 0.000000165 0.000000028 23 6 0.000001348 -0.000000687 0.000000135 24 6 0.000000529 -0.000000457 -0.000000018 25 6 -0.000000001 -0.000000710 -0.000000069 26 6 0.000000494 -0.000000994 -0.000000070 27 6 0.000000003 -0.000001517 -0.000000181 28 6 -0.000000836 -0.000001043 -0.000000250 29 6 -0.000001222 -0.000000568 -0.000000379 30 6 -0.000000921 -0.000000490 -0.000000126 31 6 -0.000001547 -0.000001085 0.000000147 32 1 0.000001764 0.000001049 0.000000284 33 1 -0.000000655 0.000002440 0.000000128 34 1 0.000000929 -0.000001149 -0.000000020 35 1 -0.000001984 -0.000002129 -0.000000280 36 1 -0.000000539 0.000001146 0.000000032 37 1 0.000002021 -0.000001035 0.000000082 38 1 0.000001267 -0.000001004 0.000000030 39 1 0.000000455 -0.000001415 -0.000000055 40 1 -0.000002150 -0.000000596 -0.000000185 41 1 -0.000001363 -0.000000287 -0.000000066 42 1 -0.000000269 0.000002194 0.000000132 43 1 0.000000934 0.000002439 0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002573 RMS 0.000001005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000535 RMS 0.000000139 Search for a local minimum. Step number 100 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 100 DE= 5.50D-11 DEPred=-8.96D-12 R=-6.14D+00 Trust test=-6.14D+00 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00097 0.00189 0.00338 0.00914 0.01112 Eigenvalues --- 0.01232 0.01542 0.01571 0.01596 0.01812 Eigenvalues --- 0.01878 0.01971 0.02018 0.02068 0.02099 Eigenvalues --- 0.02116 0.02148 0.02154 0.02164 0.02199 Eigenvalues --- 0.02213 0.02229 0.02232 0.02263 0.02390 Eigenvalues --- 0.02457 0.02544 0.02559 0.02613 0.02782 Eigenvalues --- 0.02928 0.03405 0.05038 0.05370 0.05593 Eigenvalues --- 0.05855 0.06144 0.06595 0.07117 0.07372 Eigenvalues --- 0.07682 0.08294 0.09222 0.10182 0.12150 Eigenvalues --- 0.13103 0.15214 0.15836 0.15879 0.15977 Eigenvalues --- 0.16001 0.16003 0.16012 0.16044 0.16131 Eigenvalues --- 0.16822 0.17944 0.19613 0.20355 0.20887 Eigenvalues --- 0.22027 0.22741 0.22849 0.22959 0.23849 Eigenvalues --- 0.24015 0.24461 0.24630 0.24888 0.24991 Eigenvalues --- 0.25071 0.25532 0.25812 0.26035 0.28007 Eigenvalues --- 0.29156 0.30292 0.30606 0.31144 0.32478 Eigenvalues --- 0.33243 0.33932 0.34461 0.34809 0.34976 Eigenvalues --- 0.35080 0.35194 0.35280 0.35344 0.35415 Eigenvalues --- 0.35425 0.35456 0.35643 0.35683 0.35780 Eigenvalues --- 0.36000 0.36200 0.36822 0.40689 0.41716 Eigenvalues --- 0.42355 0.42553 0.44652 0.45838 0.46628 Eigenvalues --- 0.46923 0.47968 0.48722 0.49301 0.50660 Eigenvalues --- 0.51071 0.51473 0.52381 0.52785 0.53516 Eigenvalues --- 0.55011 0.56510 0.56909 0.58591 0.61293 Eigenvalues --- 0.64759 0.68820 1.28495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-4.95812094D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.13277 0.86723 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 0.00000 -0.00000 2.53717 R4 2.55210 0.00000 -0.00000 0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 0.00000 -0.00000 0.00000 2.60039 R7 2.56014 -0.00000 -0.00000 0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 0.00000 -0.00000 2.49946 R9 2.55993 0.00000 -0.00000 0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 -0.00000 0.00000 2.49640 R11 2.53327 0.00000 -0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 -0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 0.00000 2.60212 R15 2.19177 -0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 -0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 -0.00000 0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 0.00000 -0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 -0.00000 0.00000 2.79506 R24 2.77683 0.00000 0.00000 -0.00000 0.00000 2.77683 R25 2.99444 0.00000 -0.00000 0.00000 0.00000 2.99444 R26 2.54457 -0.00000 -0.00000 0.00000 -0.00000 2.54457 R27 2.04476 0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73731 -0.00000 0.00000 -0.00000 0.00000 2.73731 R29 2.55281 -0.00000 -0.00000 0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 -0.00000 0.00000 -0.00000 2.05702 R31 2.52553 0.00000 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-0.00000 -0.00000 -0.00000 0.02164 D91 0.00882 0.00000 -0.00000 -0.00000 -0.00000 0.00882 D92 -3.12035 -0.00000 -0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 -0.00000 0.00000 3.12459 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 -0.00000 0.00000 0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 -0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 -0.00000 0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 0.00000 0.00000 -0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.482964D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702875 5.253427 7.299986 2 9 0 -1.095069 8.018756 3.886625 3 9 0 3.921153 9.708286 4.018140 4 8 0 3.114596 5.637900 4.848980 5 1 0 3.291241 5.419319 3.912292 6 7 0 5.238994 7.464279 0.932074 7 7 0 4.373476 6.037474 2.444571 8 7 0 4.968082 7.082789 3.068151 9 7 0 2.058790 7.509275 8.470584 10 7 0 -0.511700 9.399498 15.388694 11 6 0 4.559877 6.315734 1.166693 12 6 0 5.473092 7.920345 2.151344 13 6 0 4.956316 7.167509 4.518560 14 6 0 3.554947 6.926147 5.049154 15 6 0 2.442636 8.032172 4.944386 16 6 0 1.083257 7.559957 4.602636 17 6 0 0.139095 8.436373 4.210737 18 6 0 0.379443 9.855975 4.369431 19 6 0 1.668202 10.259569 4.336093 20 6 0 2.682300 9.397534 4.456965 21 6 0 3.103875 7.548836 6.300882 22 6 0 2.323015 6.880686 7.361969 23 6 0 1.047572 5.474338 8.868863 24 6 0 1.335555 6.724876 9.341060 25 6 0 0.939870 7.282835 10.648893 26 6 0 0.403870 6.470879 11.656256 27 6 0 0.026671 7.010267 12.875429 28 6 0 0.187883 8.381324 13.106356 29 6 0 0.728875 9.202109 12.110869 30 6 0 1.100497 8.651704 10.894281 31 6 0 -0.199006 8.944589 14.368649 32 1 0 4.193065 5.666424 0.385216 33 1 0 5.989592 8.831733 2.412218 34 1 0 0.852068 6.506204 4.686085 35 1 0 -0.453331 10.488400 4.671792 36 1 0 3.744873 8.323850 6.708298 37 1 0 0.485857 4.683655 9.344123 38 1 0 0.287487 5.404405 11.498594 39 1 0 -0.386109 6.374513 13.650273 40 1 0 0.854331 10.263542 12.292026 41 1 0 1.519945 9.281013 10.118626 42 1 0 5.344812 8.140569 4.805514 43 1 0 5.602128 6.386927 4.928632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208317 0.000000 3 F 5.961295 5.294742 0.000000 4 O 2.854506 4.931114 4.231887 0.000000 5 H 3.745250 5.098770 4.336270 0.977940 0.000000 6 N 7.611985 7.011218 4.036840 4.815691 4.105765 7 N 5.596597 5.992495 4.019401 2.743287 1.925501 8 N 5.649475 6.189325 2.981909 2.948638 2.508287 9 N 2.566286 5.587404 5.303612 4.211031 5.163805 10 N 9.355290 11.599326 12.207991 11.763725 12.728393 11 C 6.848959 6.502056 4.477514 4.013419 3.154570 12 C 6.916322 6.794235 3.014992 4.248447 3.757199 13 C 4.688808 6.143552 2.788823 2.416777 2.489217 14 C 3.360716 4.916087 2.989547 1.376066 1.905919 15 C 3.717193 3.692478 2.419360 2.488608 2.934680 16 C 3.602735 2.338434 3.607022 2.807369 3.151840 17 C 4.703191 1.342615 3.994849 4.134296 4.373523 18 C 5.614541 2.404717 3.562152 5.050068 5.326487 19 C 5.817845 3.585936 2.341109 4.869798 5.122683 20 C 5.120124 4.061383 1.350515 3.804655 4.061240 21 C 2.868783 4.866271 3.246856 2.399960 3.205512 22 C 1.742523 5.005648 4.661605 2.913113 3.869538 23 C 1.714526 5.990632 7.050766 4.523141 5.441018 24 C 2.542846 6.110067 6.627181 4.952301 5.916140 25 C 3.989467 7.100058 7.664055 6.408918 7.374512 26 C 4.706027 8.062872 9.010710 7.374340 8.331367 27 C 6.081258 9.114491 10.044792 8.708762 9.670902 28 C 6.767043 9.315624 9.914323 9.180211 10.145694 29 C 6.299632 8.506779 8.714305 8.433877 9.385728 30 C 4.982981 7.370778 7.506915 7.048778 7.999740 31 C 8.198037 10.560914 11.166555 10.608404 11.573450 32 H 7.361091 6.764444 5.441390 4.592287 3.648919 33 H 7.420950 7.281980 2.761481 4.940038 4.601727 34 H 3.020894 2.591967 4.485394 2.428893 2.780223 35 H 6.241920 2.669729 4.491319 6.024022 6.347775 36 H 3.734615 5.610701 3.030625 3.326956 4.057060 37 H 2.446277 6.588362 8.087909 5.294069 6.157611 38 H 4.433331 8.166295 9.363979 7.229414 8.159335 39 H 6.778409 9.926479 11.065465 9.500541 10.452922 40 H 7.123324 8.915716 8.841430 9.050099 9.981231 41 H 4.919313 6.875276 6.569953 6.601844 7.521220 42 H 5.274627 6.506249 2.259314 3.352478 3.524231 43 H 4.702374 6.971449 3.832245 2.599077 2.703592 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181984 6.620937 6.150785 0.000000 10 N 15.678311 14.237924 13.681774 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811965 15.410899 12 C 1.322655 2.200078 1.340549 7.194389 14.602503 13 C 3.609829 2.432717 1.452929 4.912326 12.370966 14 C 4.480619 2.871164 2.438413 3.779512 11.382495 15 C 4.923491 3.735778 3.286254 3.585364 10.939893 16 C 5.545478 4.219092 4.204069 3.989393 11.057435 17 C 6.140322 5.177262 5.143618 4.763511 11.238233 18 C 6.414894 5.851354 5.517201 5.014645 11.064659 19 C 5.670233 5.359333 4.752769 4.981033 11.298305 20 C 4.764348 4.266123 3.537181 4.479222 11.388782 21 C 5.778406 4.332116 3.760720 2.408605 9.954179 22 C 7.084283 5.394089 5.047187 1.301525 8.877407 23 C 9.193504 7.256052 7.183716 2.306980 7.768295 24 C 9.300248 7.567235 7.257599 1.376982 6.865846 25 C 10.626945 8.980617 8.586860 2.459327 5.390087 26 C 11.805649 10.039958 9.744846 3.737049 4.831788 27 C 13.039101 11.342126 10.982053 4.876594 3.509241 28 C 13.212412 11.691299 11.193840 5.074559 2.595219 29 C 12.178945 10.804414 10.209464 4.229189 3.510288 30 C 10.852774 9.431023 8.869499 2.845659 4.833025 31 C 14.570679 13.097425 12.564487 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562967 16.160910 33 H 2.150385 3.228120 2.128975 7.341927 14.525085 34 H 5.852831 4.200525 4.460015 4.096921 11.170356 35 H 7.452071 6.933205 6.600119 5.442128 10.772238 36 H 6.027937 4.878732 4.035733 2.571393 9.727524 37 H 10.054191 8.034316 8.076758 3.349824 7.731180 38 H 11.849551 9.953463 9.787610 4.091068 5.633147 39 H 13.949264 12.179286 11.880670 5.839040 3.491191 40 H 12.494385 11.279025 10.588674 4.862112 3.493132 41 H 10.075941 8.806492 8.150523 2.479002 5.649358 42 H 3.933459 3.307651 2.068636 4.962783 12.160895 43 H 4.155121 2.793253 2.085096 5.134232 12.484686 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056598 3.614556 1.517768 0.000000 15 C 4.658307 4.122773 2.692129 1.572101 0.000000 16 C 5.043875 5.040770 3.893798 2.590433 1.479084 17 C 5.771188 5.740984 4.991030 3.827762 2.451105 18 C 6.345618 5.883182 5.310165 4.373756 2.813112 19 C 5.827582 4.972151 4.517280 3.896147 2.435378 20 C 4.883510 3.909794 3.185585 2.686997 1.469433 21 C 5.477259 4.792689 2.598772 1.469024 1.584592 22 C 6.610912 6.176932 3.886067 2.620847 2.680473 23 C 8.506918 8.407928 6.088534 4.794253 4.887765 24 C 8.796813 8.380954 6.046680 4.835977 4.718622 25 C 10.195678 9.652195 7.329810 6.190552 5.946530 26 C 11.283944 10.869284 8.494514 7.334191 7.186335 27 C 12.574848 12.062244 9.703781 8.585242 8.353599 28 C 12.881636 12.172027 9.897552 8.852862 8.474879 29 C 11.949173 11.105974 8.924910 7.939428 7.460846 30 C 10.585368 9.802725 7.597367 6.570189 6.130776 31 C 14.277586 13.508675 11.258756 10.247890 9.829929 32 H 1.080213 3.136533 4.463221 4.873029 5.426490 33 H 3.150503 1.079563 2.876452 4.063519 4.430809 34 H 5.115686 5.456974 4.160557 2.759298 2.219280 35 H 7.404668 6.933257 6.349494 5.375717 3.807097 36 H 5.950306 4.890336 2.756750 2.177707 2.211851 37 H 9.280716 9.331921 7.031400 5.735403 5.865087 38 H 11.217487 10.981418 8.580639 7.388320 7.382918 39 H 13.427807 12.997892 10.609360 9.477103 9.302801 40 H 12.372926 11.386701 9.318716 8.419664 7.841527 41 H 9.908136 8.997576 6.901904 5.948628 5.402196 42 H 4.145740 2.666378 1.086333 2.176649 2.907519 43 H 3.904297 3.175114 1.092950 2.120433 3.562228 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448524 0.000000 19 C 2.775088 2.382840 1.350889 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639519 3.734481 4.059055 3.642750 2.644889 22 C 3.100375 4.137624 4.645977 4.582746 3.860397 23 C 4.748871 5.594383 6.315856 6.620395 6.126064 24 C 4.818058 5.539040 5.952733 6.136319 5.728108 25 C 6.054303 6.589518 6.809315 7.017326 6.771115 26 C 7.169464 7.705130 8.034756 8.338915 8.098540 27 C 8.358088 8.781988 8.976330 9.282933 9.144504 28 C 8.590087 8.895923 8.862570 9.090471 9.059071 29 C 7.693882 7.959038 7.776858 7.902386 7.901666 30 C 6.385688 6.755770 6.674119 6.776234 6.670638 31 C 9.946679 10.176236 10.057315 10.289209 10.331920 32 H 5.571624 6.224299 6.926039 6.563638 5.725620 33 H 5.521546 6.133457 6.029389 4.941095 3.929288 34 H 1.082038 2.111833 3.397736 3.856983 3.429582 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478728 4.387722 4.375366 3.699585 2.711155 37 H 5.577787 6.368265 7.177172 7.587433 7.136480 38 H 7.268693 7.894791 8.405350 8.762444 8.441846 39 H 9.242513 9.676360 9.941865 10.298923 10.152374 40 H 8.154049 8.316090 7.947273 7.997455 8.091949 41 H 5.794728 6.125628 5.889361 5.866621 5.780922 42 H 4.305708 5.247928 5.271402 4.269424 2.964864 43 H 4.680007 5.878803 6.294715 5.551957 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093608 4.721437 3.029357 2.508522 1.400482 27 C 7.279005 5.973962 4.410655 3.779733 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490755 5.521082 4.950601 3.765181 2.421881 30 C 5.131195 4.136216 3.768391 2.486044 1.399935 31 C 8.828704 7.727474 6.621498 5.706019 4.230254 32 H 6.302770 7.324384 9.050044 9.460065 10.887568 33 H 5.009480 6.461455 8.796814 8.608586 9.784763 34 H 2.960622 3.076406 4.312610 4.685122 6.013813 35 H 4.893739 5.287792 6.708869 6.258298 6.924044 36 H 1.085133 2.128777 4.479196 3.910623 4.947732 37 H 4.931998 3.482963 1.080081 2.211013 2.943517 38 H 6.288628 4.840914 2.738267 2.738073 2.162428 39 H 8.220254 6.865736 5.072241 4.653622 3.404636 40 H 6.951539 6.156803 5.889980 4.632703 3.404676 41 H 4.481567 3.742413 4.034330 2.678142 2.147181 42 H 2.758273 4.153797 6.487363 6.216873 7.367789 43 H 3.078046 4.113090 6.091160 6.147144 7.433754 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918116 13.235186 13.610274 12.727633 11.354132 33 H 11.055594 12.180022 12.174863 11.039754 9.791887 34 H 6.984656 8.246254 8.652062 7.900032 6.573172 35 H 8.102963 8.923422 8.717384 7.641467 6.671371 36 H 6.251248 7.320111 7.320562 6.249429 4.962123 37 H 2.923500 4.253715 5.283554 5.303807 4.304206 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610079 9.730557 9.775268 8.706433 7.439661 43 H 8.502345 9.727582 10.008339 9.124603 7.809153 31 32 33 34 35 31 C 0.000000 32 H 15.019089 0.000000 33 H 13.463570 4.165985 0.000000 34 H 10.040046 5.510441 6.080519 0.000000 35 H 9.822273 7.950798 7.025773 4.190722 0.000000 36 H 8.638314 6.873438 4.873706 3.970076 5.143690 37 H 6.623478 9.745319 9.774915 5.015289 7.510514 38 H 4.583317 11.782587 11.261563 6.924088 8.544064 39 H 2.675138 14.051048 13.152238 9.050254 9.876320 40 H 2.676101 13.192906 11.226379 8.483392 7.734889 41 H 4.596810 10.721478 8.920107 6.136621 5.917735 42 H 11.083046 5.194896 2.573191 4.782276 6.256889 43 H 11.371398 4.811155 3.529807 4.757744 7.318240 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589660 2.280477 0.000000 39 H 8.309991 4.707680 2.454498 0.000000 40 H 6.579944 6.321476 4.956013 4.302101 0.000000 41 H 4.182918 4.775447 4.295504 4.955130 2.476303 42 H 2.492787 7.493910 8.823858 10.686074 8.984392 43 H 3.219981 6.969500 8.507359 10.579516 9.580673 41 42 43 41 H 0.000000 42 H 6.645253 0.000000 43 H 7.209438 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251295 0.0642732 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1509723165 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1168465310 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000001 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1874 1313. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3321 2715. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001687 -0.000000324 0.000000132 2 9 -0.000000121 -0.000002583 -0.000000185 3 9 -0.000001476 0.000001083 -0.000000042 4 8 0.000001549 0.000000538 0.000000155 5 1 0.000001745 0.000000633 0.000000220 6 7 0.000000429 0.000001872 0.000000155 7 7 0.000001375 0.000001379 0.000000226 8 7 0.000000552 0.000001787 0.000000167 9 7 -0.000000037 0.000000032 0.000000023 10 7 -0.000001770 -0.000001416 -0.000000284 11 6 0.000001228 0.000001356 0.000000229 12 6 0.000000011 0.000002106 0.000000180 13 6 0.000000463 0.000001904 0.000000149 14 6 0.000000535 0.000000874 0.000000112 15 6 -0.000000144 0.000000135 0.000000007 16 6 0.000000117 -0.000000936 -0.000000081 17 6 -0.000000558 -0.000001717 -0.000000190 18 6 -0.000001512 -0.000001422 -0.000000263 19 6 -0.000001750 -0.000000629 -0.000000179 20 6 -0.000001189 0.000000310 -0.000000125 21 6 0.000000092 0.000000683 0.000000062 22 6 0.000000483 0.000000136 0.000000054 23 6 0.000001467 -0.000000668 0.000000089 24 6 0.000000486 -0.000000471 0.000000023 25 6 0.000000039 -0.000000648 -0.000000056 26 6 0.000000572 -0.000000971 -0.000000043 27 6 0.000000104 -0.000001228 -0.000000083 28 6 -0.000000901 -0.000001066 -0.000000184 29 6 -0.000001428 -0.000000684 -0.000000233 30 6 -0.000000981 -0.000000542 -0.000000135 31 6 -0.000001419 -0.000001197 -0.000000102 32 1 0.000001748 0.000001057 0.000000224 33 1 -0.000000669 0.000002514 0.000000118 34 1 0.000000905 -0.000001155 0.000000001 35 1 -0.000002031 -0.000002066 -0.000000303 36 1 -0.000000527 0.000001148 0.000000048 37 1 0.000002010 -0.000001063 0.000000100 38 1 0.000001362 -0.000001074 0.000000047 39 1 0.000000534 -0.000001427 -0.000000047 40 1 -0.000002250 -0.000000595 -0.000000237 41 1 -0.000001416 -0.000000264 -0.000000141 42 1 -0.000000292 0.000002196 0.000000132 43 1 0.000000977 0.000002401 0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002583 RMS 0.000001009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000017 Search for a local minimum. Step number 101 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 101 DE= -9.23D-11 DEPred=-7.48D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 1 Eigenvalues --- 0.00184 0.00228 0.00324 0.00918 0.01106 Eigenvalues --- 0.01223 0.01518 0.01555 0.01587 0.01813 Eigenvalues --- 0.01878 0.01944 0.01978 0.02063 0.02099 Eigenvalues --- 0.02118 0.02145 0.02154 0.02163 0.02198 Eigenvalues --- 0.02212 0.02228 0.02239 0.02248 0.02383 Eigenvalues --- 0.02456 0.02544 0.02556 0.02606 0.02743 Eigenvalues --- 0.02892 0.03399 0.04974 0.05310 0.05603 Eigenvalues --- 0.05773 0.06023 0.06562 0.06762 0.07351 Eigenvalues --- 0.07662 0.08280 0.09174 0.10152 0.12185 Eigenvalues --- 0.13028 0.14736 0.15813 0.15875 0.15963 Eigenvalues --- 0.16001 0.16003 0.16010 0.16025 0.16129 Eigenvalues --- 0.16755 0.17752 0.19582 0.20358 0.20881 Eigenvalues --- 0.22029 0.22540 0.22822 0.22961 0.23863 Eigenvalues --- 0.24002 0.24431 0.24546 0.24811 0.25000 Eigenvalues --- 0.25069 0.25497 0.25748 0.26030 0.27951 Eigenvalues --- 0.29053 0.29862 0.30393 0.30856 0.32211 Eigenvalues --- 0.33254 0.34154 0.34457 0.34713 0.34982 Eigenvalues --- 0.35084 0.35178 0.35271 0.35341 0.35414 Eigenvalues --- 0.35424 0.35458 0.35609 0.35688 0.35782 Eigenvalues --- 0.36000 0.36226 0.37015 0.40686 0.41578 Eigenvalues --- 0.42362 0.42560 0.43839 0.45839 0.46623 Eigenvalues --- 0.46734 0.47763 0.48128 0.49064 0.50506 Eigenvalues --- 0.50942 0.51334 0.52220 0.52727 0.53306 Eigenvalues --- 0.54859 0.56416 0.56912 0.58470 0.61264 Eigenvalues --- 0.64750 0.69111 1.28520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.87381307D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84419489D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 0.00000 0.00000 2.79506 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 0.00000 0.00000 -0.00000 -0.00000 2.54457 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73731 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 -0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 -0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86583 0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 -0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 -0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 -0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 -0.00000 0.00000 0.00000 0.00000 1.94977 A9 2.00075 -0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 -0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 -0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 -0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00703 -0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 0.00000 0.00000 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2.44758 0.00000 0.00000 0.00000 0.00000 2.44758 D42 -0.10266 0.00000 0.00000 0.00000 0.00000 -0.10266 D43 0.07933 -0.00000 0.00000 -0.00000 -0.00000 0.07933 D44 2.67346 -0.00000 0.00000 -0.00000 -0.00000 2.67346 D45 -2.39485 0.00000 0.00000 0.00000 0.00000 -2.39485 D46 0.19927 0.00000 0.00000 0.00000 0.00000 0.19927 D47 -2.89189 -0.00000 0.00000 -0.00001 -0.00001 -2.89189 D48 0.26652 -0.00000 0.00000 -0.00000 -0.00000 0.26651 D49 -0.27039 -0.00000 0.00000 -0.00000 -0.00000 -0.27040 D50 2.88801 -0.00000 0.00000 -0.00000 -0.00000 2.88801 D51 2.28730 -0.00000 0.00000 -0.00001 -0.00001 2.28729 D52 -0.83748 0.00000 0.00000 -0.00001 -0.00001 -0.83748 D53 0.05085 -0.00000 0.00000 0.00001 0.00001 0.05086 D54 3.08343 -0.00000 0.00000 0.00001 0.00001 3.08344 D55 -2.52205 0.00000 0.00000 0.00001 0.00001 -2.52205 D56 0.51053 0.00000 0.00000 0.00000 0.00000 0.51054 D57 1.21007 0.00000 0.00000 0.00001 0.00001 1.21008 D58 -2.04053 0.00000 0.00000 0.00001 0.00001 -2.04052 D59 -0.22674 -0.00000 0.00000 0.00000 0.00000 -0.22674 D60 -2.56738 -0.00000 0.00000 0.00000 0.00000 -2.56738 D61 2.28238 -0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 -0.00000 0.00000 -0.00000 -0.00000 -0.05827 D63 3.13134 0.00000 0.00000 0.00000 0.00000 3.13135 D64 -0.20466 0.00000 0.00000 0.00000 0.00000 -0.20466 D65 -0.02725 0.00000 0.00000 0.00000 0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 0.00000 0.00000 2.91993 D67 -2.84013 -0.00000 0.00000 0.00000 0.00000 -2.84012 D68 0.47926 0.00000 0.00000 0.00000 0.00000 0.47926 D69 0.49219 0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47161 0.00000 0.00000 0.00000 0.00000 -2.47161 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 0.00000 -0.00000 -0.00000 2.69418 D73 2.77576 -0.00000 0.00000 -0.00001 -0.00001 2.77576 D74 -0.25339 -0.00000 0.00000 -0.00000 -0.00000 -0.25339 D75 -0.06646 0.00000 0.00000 0.00000 0.00000 -0.06646 D76 3.05893 0.00000 0.00000 0.00000 0.00000 3.05893 D77 1.26685 -0.00000 0.00000 -0.00000 -0.00000 1.26685 D78 -1.89094 -0.00000 0.00000 -0.00000 -0.00000 -1.89094 D79 -2.68232 0.00000 0.00000 0.00000 0.00000 -2.68232 D80 0.44307 0.00000 0.00000 0.00000 0.00000 0.44307 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13973 D83 -3.12163 -0.00000 0.00000 -0.00000 -0.00000 -3.12163 D84 0.00999 0.00000 0.00000 0.00000 0.00000 0.00999 D85 -2.95342 -0.00000 0.00000 -0.00000 -0.00000 -2.95342 D86 0.18857 -0.00000 0.00000 -0.00000 -0.00000 0.18857 D87 0.19857 -0.00000 0.00000 -0.00000 -0.00000 0.19856 D88 -2.94262 -0.00000 0.00000 -0.00000 -0.00000 -2.94263 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13238 D90 0.02164 0.00000 0.00000 0.00000 0.00000 0.02164 D91 0.00882 -0.00000 0.00000 -0.00000 -0.00000 0.00882 D92 -3.12035 -0.00000 0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12459 0.00000 0.00000 0.00000 0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.089978D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702876 5.253428 7.299986 2 9 0 -1.095074 8.018757 3.886635 3 9 0 3.921147 9.708285 4.018127 4 8 0 3.114596 5.637900 4.848980 5 1 0 3.291240 5.419320 3.912291 6 7 0 5.239004 7.464276 0.932074 7 7 0 4.373473 6.037477 2.444570 8 7 0 4.968083 7.082789 3.068150 9 7 0 2.058790 7.509276 8.470583 10 7 0 -0.511702 9.399498 15.388693 11 6 0 4.559879 6.315734 1.166692 12 6 0 5.473101 7.920342 2.151343 13 6 0 4.956315 7.167510 4.518559 14 6 0 3.554946 6.926148 5.049152 15 6 0 2.442635 8.032171 4.944384 16 6 0 1.083256 7.559956 4.602636 17 6 0 0.139092 8.436373 4.210743 18 6 0 0.379440 9.855976 4.369441 19 6 0 1.668199 10.259568 4.336097 20 6 0 2.682298 9.397533 4.456962 21 6 0 3.103875 7.548837 6.300880 22 6 0 2.323015 6.880686 7.361968 23 6 0 1.047573 5.474338 8.868863 24 6 0 1.335555 6.724876 9.341059 25 6 0 0.939869 7.282835 10.648892 26 6 0 0.403869 6.470879 11.656255 27 6 0 0.026670 7.010267 12.875427 28 6 0 0.187882 8.381324 13.106355 29 6 0 0.728875 9.202109 12.110869 30 6 0 1.100497 8.651704 10.894280 31 6 0 -0.199007 8.944590 14.368647 32 1 0 4.193066 5.666426 0.385215 33 1 0 5.989606 8.831726 2.412219 34 1 0 0.852068 6.506203 4.686083 35 1 0 -0.453332 10.488399 4.671810 36 1 0 3.744873 8.323851 6.708297 37 1 0 0.485859 4.683654 9.344123 38 1 0 0.287486 5.404405 11.498593 39 1 0 -0.386111 6.374514 13.650271 40 1 0 0.854331 10.263543 12.292026 41 1 0 1.519945 9.281013 10.118625 42 1 0 5.344811 8.140571 4.805512 43 1 0 5.602128 6.386930 4.928632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208314 0.000000 3 F 5.961298 5.294740 0.000000 4 O 2.854506 4.931116 4.231887 0.000000 5 H 3.745250 5.098772 4.336266 0.977940 0.000000 6 N 7.611987 7.011235 4.036836 4.815694 4.105767 7 N 5.596596 5.992498 4.019392 2.743286 1.925501 8 N 5.649475 6.189332 2.981905 2.948639 2.508288 9 N 2.566286 5.587397 5.303620 4.211031 5.163804 10 N 9.355290 11.599315 12.208001 11.763725 12.728393 11 C 6.848960 6.502066 4.477505 4.013420 3.154571 12 C 6.916324 6.794250 3.014993 4.248449 3.757202 13 C 4.688807 6.143554 2.788825 2.416777 2.489218 14 C 3.360716 4.916088 2.989549 1.376066 1.905919 15 C 3.717192 3.692479 2.419361 2.488607 2.934679 16 C 3.602734 2.338435 3.607020 2.807370 3.151840 17 C 4.703188 1.342615 3.994847 4.134298 4.373525 18 C 5.614537 2.404717 3.562151 5.050069 5.326488 19 C 5.817841 3.585935 2.341109 4.869797 5.122682 20 C 5.120124 4.061383 1.350514 3.804655 4.061239 21 C 2.868783 4.866269 3.246862 2.399960 3.205512 22 C 1.742523 5.005644 4.661610 2.913113 3.869538 23 C 1.714526 5.990626 7.050771 4.523140 5.441018 24 C 2.542846 6.110060 6.627188 4.952301 5.916139 25 C 3.989467 7.100049 7.664064 6.408918 7.374512 26 C 4.706027 8.062862 9.010718 7.374340 8.331366 27 C 6.081258 9.114480 10.044801 8.708762 9.670902 28 C 6.767043 9.315614 9.914332 9.180211 10.145694 29 C 6.299632 8.506769 8.714315 8.433877 9.385728 30 C 4.982981 7.370770 7.506924 7.048778 7.999740 31 C 8.198037 10.560904 11.166565 10.608404 11.573450 32 H 7.361092 6.764453 5.441380 4.592288 3.648920 33 H 7.420953 7.281999 2.761488 4.940041 4.601730 34 H 3.020895 2.591968 4.485392 2.428893 2.780221 35 H 6.241912 2.669731 4.491319 6.024022 6.347775 36 H 3.734615 5.610699 3.030634 3.326957 4.057060 37 H 2.446277 6.588356 8.087914 5.294068 6.157610 38 H 4.433331 8.166284 9.363986 7.229414 8.159334 39 H 6.778409 9.926467 11.065474 9.500541 10.452921 40 H 7.123324 8.915707 8.841441 9.050099 9.981231 41 H 4.919313 6.875268 6.569963 6.601844 7.521220 42 H 5.274627 6.506250 2.259319 3.352478 3.524232 43 H 4.702373 6.971451 3.832247 2.599077 2.703595 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181987 6.620935 6.150785 0.000000 10 N 15.678315 14.237923 13.681775 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410900 12 C 1.322655 2.200078 1.340549 7.194392 14.602506 13 C 3.609829 2.432717 1.452929 4.912326 12.370966 14 C 4.480621 2.871162 2.438413 3.779512 11.382495 15 C 4.923496 3.735775 3.286254 3.585364 10.939894 16 C 5.545487 4.219091 4.204072 3.989391 11.057433 17 C 6.140338 5.177263 5.143624 4.763505 11.238225 18 C 6.414911 5.851356 5.517206 5.014637 11.064648 19 C 5.670245 5.359332 4.752772 4.981028 11.298299 20 C 4.764353 4.266119 3.537181 4.479223 11.388784 21 C 5.778409 4.332115 3.760720 2.408605 9.954179 22 C 7.084286 5.394088 5.047187 1.301525 8.877407 23 C 9.193507 7.256051 7.183716 2.306980 7.768295 24 C 9.300251 7.567234 7.257599 1.376982 6.865846 25 C 10.626949 8.980616 8.586860 2.459327 5.390087 26 C 11.805652 10.039957 9.744846 3.737049 4.831788 27 C 13.039104 11.342125 10.982054 4.876594 3.509242 28 C 13.212416 11.691298 11.193841 5.074559 2.595220 29 C 12.178948 10.804413 10.209464 4.229189 3.510289 30 C 10.852778 9.431021 8.869500 2.845659 4.833025 31 C 14.570683 13.097424 12.564488 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562967 16.160911 33 H 2.150385 3.228120 2.128975 7.341932 14.525091 34 H 5.852837 4.200522 4.460016 4.096922 11.170357 35 H 7.452089 6.933207 6.600125 5.442114 10.772219 36 H 6.027939 4.878731 4.035733 2.571393 9.727524 37 H 10.054194 8.034315 8.076758 3.349824 7.731180 38 H 11.849553 9.953462 9.787610 4.091068 5.633147 39 H 13.949267 12.179285 11.880670 5.839041 3.491191 40 H 12.494389 11.279024 10.588674 4.862112 3.493132 41 H 10.075945 8.806491 8.150524 2.479002 5.649358 42 H 3.933459 3.307650 2.068636 4.962783 12.160895 43 H 4.155119 2.793256 2.085096 5.134230 12.484685 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056598 3.614558 1.517768 0.000000 15 C 4.658308 4.122778 2.692128 1.572100 0.000000 16 C 5.043878 5.040779 3.893799 2.590433 1.479085 17 C 5.771197 5.740999 4.991032 3.827763 2.451106 18 C 6.345627 5.883198 5.310167 4.373755 2.813112 19 C 5.827586 4.972163 4.517280 3.896145 2.435377 20 C 4.883510 3.909802 3.185585 2.686997 1.469433 21 C 5.477260 4.792693 2.598772 1.469024 1.584592 22 C 6.610913 6.176935 3.886066 2.620847 2.680473 23 C 8.506919 8.407931 6.088533 4.794253 4.887765 24 C 8.796814 8.380957 6.046680 4.835977 4.718623 25 C 10.195679 9.652198 7.329810 6.190553 5.946530 26 C 11.283945 10.869287 8.494514 7.334192 7.186335 27 C 12.574849 12.062247 9.703781 8.585243 8.353599 28 C 12.881637 12.172030 9.897552 8.852863 8.474880 29 C 11.949174 11.105978 8.924909 7.939428 7.460846 30 C 10.585369 9.802729 7.597367 6.570189 6.130776 31 C 14.277587 13.508679 11.258756 10.247891 9.829930 32 H 1.080214 3.136533 4.463221 4.873029 5.426489 33 H 3.150503 1.079563 2.876452 4.063522 4.430818 34 H 5.115687 5.456981 4.160558 2.759298 2.219280 35 H 7.404679 6.933273 6.349494 5.375715 3.807096 36 H 5.950307 4.890339 2.756750 2.177707 2.211851 37 H 9.280717 9.331924 7.031400 5.735403 5.865087 38 H 11.217488 10.981421 8.580639 7.388321 7.382917 39 H 13.427808 12.997895 10.609360 9.477103 9.302801 40 H 12.372927 11.386705 9.318716 8.419664 7.841528 41 H 9.908137 8.997580 6.901903 5.948628 5.402197 42 H 4.145740 2.666378 1.086333 2.176649 2.907518 43 H 3.904298 3.175112 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336453 0.000000 21 C 2.639518 3.734478 4.059050 3.642746 2.644890 22 C 3.100374 4.137619 4.645971 4.582741 3.860397 23 C 4.748870 5.594378 6.315849 6.620390 6.126064 24 C 4.818056 5.539033 5.952725 6.136314 5.728108 25 C 6.054301 6.589511 6.809305 7.017320 6.771116 26 C 7.169462 7.705123 8.034745 8.338909 8.098541 27 C 8.358086 8.781979 8.976319 9.282927 9.144505 28 C 8.590085 8.895916 8.862559 9.090465 9.059073 29 C 7.693881 7.959031 7.776847 7.902381 7.901667 30 C 6.385687 6.755763 6.674108 6.776229 6.670639 31 C 9.946677 10.176228 10.057304 10.289203 10.331921 32 H 5.571626 6.224306 6.926047 6.563640 5.725618 33 H 5.521558 6.133474 6.029408 4.941113 3.929300 34 H 1.082038 2.111833 3.397737 3.856982 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478728 4.387720 4.375362 3.699581 2.711156 37 H 5.577785 6.368260 7.177165 7.587428 7.136480 38 H 7.268690 7.894783 8.405340 8.762438 8.441846 39 H 9.242511 9.676352 9.941854 10.298916 10.152375 40 H 8.154048 8.316083 7.947263 7.997449 8.091951 41 H 5.794728 6.125622 5.889351 5.866616 5.780923 42 H 4.305709 5.247929 5.271402 4.269423 2.964864 43 H 4.680008 5.878805 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093608 4.721437 3.029357 2.508522 1.400482 27 C 7.279005 5.973962 4.410655 3.779733 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490755 5.521082 4.950601 3.765181 2.421881 30 C 5.131195 4.136216 3.768391 2.486044 1.399935 31 C 8.828704 7.727474 6.621498 5.706019 4.230254 32 H 6.302770 7.324384 9.050045 9.460065 10.887568 33 H 5.009485 6.461460 8.796818 8.608591 9.784768 34 H 2.960624 3.076407 4.312611 4.685123 6.013814 35 H 4.893732 5.287782 6.708858 6.258283 6.924027 36 H 1.085133 2.128777 4.479196 3.910623 4.947732 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288628 4.840914 2.738266 2.738073 2.162428 39 H 8.220254 6.865736 5.072241 4.653622 3.404636 40 H 6.951539 6.156803 5.889980 4.632703 3.404676 41 H 4.481567 3.742412 4.034330 2.678142 2.147181 42 H 2.758273 4.153797 6.487363 6.216873 7.367789 43 H 3.078045 4.113089 6.091158 6.147143 7.433752 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918117 13.235187 13.610275 12.727633 11.354132 33 H 11.055599 12.180027 12.174868 11.039759 9.791892 34 H 6.984656 8.246255 8.652063 7.900033 6.573173 35 H 8.102946 8.923404 8.717366 7.641449 6.671354 36 H 6.251248 7.320112 7.320562 6.249429 4.962123 37 H 2.923499 4.253715 5.283553 5.303807 4.304206 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610079 9.730557 9.775268 8.706432 7.439661 43 H 8.502344 9.727581 10.008337 9.124601 7.809151 31 32 33 34 35 31 C 0.000000 32 H 15.019090 0.000000 33 H 13.463575 4.165985 0.000000 34 H 10.040047 5.510441 6.080528 0.000000 35 H 9.822254 7.950807 7.025793 4.190722 0.000000 36 H 8.638314 6.873438 4.873710 3.970077 5.143682 37 H 6.623478 9.745320 9.774918 5.015289 7.510502 38 H 4.583317 11.782588 11.261567 6.924088 8.544048 39 H 2.675138 14.051049 13.152242 9.050254 9.876302 40 H 2.676101 13.192906 11.226385 8.483394 7.734871 41 H 4.596811 10.721478 8.920114 6.136623 5.917719 42 H 11.083046 5.194896 2.573191 4.782276 6.256887 43 H 11.371397 4.811157 3.529803 4.757744 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589660 2.280476 0.000000 39 H 8.309991 4.707680 2.454499 0.000000 40 H 6.579944 6.321476 4.956013 4.302101 0.000000 41 H 4.182918 4.775447 4.295504 4.955130 2.476303 42 H 2.492786 7.493909 8.823858 10.686074 8.984392 43 H 3.219980 6.969499 8.507359 10.579515 9.580671 41 42 43 41 H 0.000000 42 H 6.645252 0.000000 43 H 7.209436 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251296 0.0642732 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1509598896 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1168341039 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000002 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2247 2164. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2154 416. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001658 -0.000000333 0.000000129 2 9 -0.000000129 -0.000002609 -0.000000215 3 9 -0.000001422 0.000001090 0.000000064 4 8 0.000001555 0.000000579 0.000000151 5 1 0.000001751 0.000000625 0.000000225 6 7 0.000000355 0.000001977 0.000000070 7 7 0.000001516 0.000001277 0.000000261 8 7 0.000000574 0.000001778 0.000000108 9 7 -0.000000014 0.000000036 0.000000050 10 7 -0.000001755 -0.000001418 -0.000000277 11 6 0.000001231 0.000001355 0.000000308 12 6 -0.000000066 0.000002100 0.000000220 13 6 0.000000408 0.000001911 0.000000143 14 6 0.000000607 0.000000835 0.000000146 15 6 -0.000000192 0.000000220 -0.000000059 16 6 0.000000163 -0.000000992 0.000000029 17 6 -0.000000574 -0.000001552 -0.000000187 18 6 -0.000001483 -0.000001572 -0.000000273 19 6 -0.000001772 -0.000000509 -0.000000223 20 6 -0.000001264 0.000000190 -0.000000115 21 6 0.000000103 0.000000605 0.000000052 22 6 0.000000490 0.000000129 0.000000030 23 6 0.000001463 -0.000000657 0.000000058 24 6 0.000000499 -0.000000463 0.000000029 25 6 0.000000027 -0.000000631 -0.000000047 26 6 0.000000591 -0.000000969 -0.000000057 27 6 0.000000098 -0.000001213 -0.000000066 28 6 -0.000000889 -0.000001083 -0.000000216 29 6 -0.000001434 -0.000000662 -0.000000202 30 6 -0.000000998 -0.000000580 -0.000000147 31 6 -0.000001434 -0.000001189 -0.000000101 32 1 0.000001768 0.000001058 0.000000223 33 1 -0.000000706 0.000002535 0.000000114 34 1 0.000000905 -0.000001124 0.000000014 35 1 -0.000002026 -0.000002055 -0.000000384 36 1 -0.000000538 0.000001152 0.000000027 37 1 0.000002006 -0.000001068 0.000000091 38 1 0.000001351 -0.000001068 0.000000048 39 1 0.000000528 -0.000001423 -0.000000047 40 1 -0.000002238 -0.000000608 -0.000000230 41 1 -0.000001406 -0.000000257 -0.000000140 42 1 -0.000000303 0.000002196 0.000000131 43 1 0.000000994 0.000002386 0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002609 RMS 0.000001011 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 0.000000054 Search for a local minimum. Step number 102 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 102 DE= 4.73D-11 DEPred=-1.09D-12 R=-4.34D+01 Trust test=-4.34D+01 RLast= 3.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00153 0.00215 0.00341 0.00925 0.01110 Eigenvalues --- 0.01260 0.01543 0.01564 0.01591 0.01812 Eigenvalues --- 0.01877 0.01964 0.01992 0.02061 0.02099 Eigenvalues --- 0.02117 0.02151 0.02156 0.02163 0.02199 Eigenvalues --- 0.02213 0.02228 0.02238 0.02257 0.02393 Eigenvalues --- 0.02454 0.02539 0.02548 0.02603 0.02767 Eigenvalues --- 0.02930 0.03397 0.05045 0.05377 0.05494 Eigenvalues --- 0.05747 0.06012 0.06569 0.06991 0.07354 Eigenvalues --- 0.07708 0.08284 0.09174 0.10286 0.12302 Eigenvalues --- 0.13053 0.14836 0.15808 0.15867 0.15961 Eigenvalues --- 0.16000 0.16003 0.16010 0.16029 0.16127 Eigenvalues --- 0.16787 0.17844 0.19593 0.20415 0.20894 Eigenvalues --- 0.22026 0.22573 0.22843 0.22948 0.23857 Eigenvalues --- 0.24006 0.24444 0.24592 0.24797 0.25002 Eigenvalues --- 0.25091 0.25367 0.25685 0.26026 0.27960 Eigenvalues --- 0.29303 0.29793 0.30481 0.30746 0.32326 Eigenvalues --- 0.33224 0.34189 0.34360 0.34773 0.34958 Eigenvalues --- 0.35080 0.35183 0.35278 0.35345 0.35414 Eigenvalues --- 0.35424 0.35460 0.35620 0.35680 0.35781 Eigenvalues --- 0.36000 0.36220 0.36903 0.40695 0.41398 Eigenvalues --- 0.42388 0.42558 0.44288 0.45835 0.46632 Eigenvalues --- 0.46702 0.47884 0.48484 0.49171 0.50571 Eigenvalues --- 0.50743 0.51346 0.52317 0.52790 0.53351 Eigenvalues --- 0.54917 0.56378 0.56905 0.58490 0.61272 Eigenvalues --- 0.64770 0.68721 1.28437 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-6.26749051D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52799248D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007061 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 -0.00000 0.00000 0.00001 0.00001 2.97085 R22 2.77605 -0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79506 0.00000 0.00000 -0.00001 -0.00001 2.79506 R24 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99445 R26 2.54457 0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 0.00000 -0.00001 -0.00001 2.73731 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 -0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 -0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86584 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 -0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94977 0.00000 0.00000 0.00000 0.00000 1.94978 A9 2.00075 0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 -0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 -0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 -0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A16 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 0.00000 0.00000 -0.00000 -0.00000 1.90511 A18 1.96091 -0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87636 0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 -0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 0.00000 0.00000 -0.00000 -0.00000 2.00702 A23 2.00702 -0.00000 0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 -0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 -0.00000 0.00000 0.00001 0.00001 2.11062 A26 2.02757 0.00000 0.00000 -0.00001 -0.00001 2.02757 A27 2.16568 -0.00000 0.00000 -0.00000 -0.00000 2.16568 A28 1.94971 -0.00000 0.00000 0.00000 0.00000 1.94971 A29 2.07594 0.00000 0.00000 0.00001 0.00001 2.07595 A30 2.09361 -0.00000 0.00000 -0.00001 -0.00001 2.09360 A31 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A32 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A33 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A34 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A36 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A37 2.03576 0.00000 0.00000 0.00001 0.00001 2.03576 A38 2.06335 -0.00000 0.00000 -0.00000 -0.00000 2.06335 A39 2.16897 -0.00000 0.00000 -0.00001 -0.00001 2.16897 A40 2.12817 -0.00000 0.00000 -0.00001 -0.00001 2.12816 A41 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06144 A42 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A43 2.10084 0.00000 0.00000 0.00001 0.00001 2.10085 A44 2.19278 0.00000 0.00000 0.00000 0.00000 2.19279 A45 2.02782 -0.00000 0.00000 -0.00000 -0.00000 2.02781 A46 2.13211 0.00000 0.00000 0.00001 0.00001 2.13211 A47 1.92843 -0.00000 0.00000 -0.00001 -0.00001 1.92842 A48 1.94508 -0.00000 0.00000 -0.00000 -0.00000 1.94508 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19564 0.00000 0.00000 0.00000 0.00000 2.19564 A51 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A52 1.93193 0.00000 0.00000 0.00000 0.00000 1.93193 A53 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A54 2.24859 -0.00000 0.00000 0.00000 0.00000 2.24860 A55 1.99686 -0.00000 0.00000 -0.00000 -0.00000 1.99686 A56 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A57 2.20841 0.00000 0.00000 0.00000 0.00000 2.20841 A58 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A59 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 0.00000 0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A62 2.10217 0.00000 0.00000 0.00000 0.00000 2.10217 A63 2.07330 -0.00000 0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 -0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 0.00000 0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A67 2.09649 -0.00000 0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A70 2.08892 -0.00000 0.00000 0.00000 0.00000 2.08892 A71 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A72 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A74 2.07937 -0.00000 0.00000 0.00000 0.00000 2.07937 A75 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D2 3.13355 0.00000 0.00000 0.00001 0.00001 3.13356 D3 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D4 3.12251 0.00000 0.00000 0.00000 0.00000 3.12252 D5 -0.85005 0.00000 0.00000 0.00001 0.00001 -0.85004 D6 1.68446 -0.00000 0.00000 0.00000 0.00000 1.68446 D7 2.90724 0.00000 0.00000 0.00000 0.00000 2.90724 D8 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D9 3.13424 0.00000 0.00000 0.00000 0.00000 3.13425 D10 0.00716 -0.00000 0.00000 -0.00000 -0.00000 0.00716 D11 -3.13134 0.00000 0.00000 0.00000 0.00000 -3.13134 D12 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D13 3.11911 -0.00000 0.00000 -0.00001 -0.00001 3.11910 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13676 0.00000 0.00000 -0.00000 -0.00000 -3.13676 D16 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D17 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D18 -3.12111 0.00000 0.00000 0.00001 0.00001 -3.12110 D19 0.01754 -0.00000 0.00000 0.00001 0.00001 0.01755 D20 -0.84123 -0.00000 0.00000 -0.00003 -0.00003 -0.84126 D21 -2.99319 -0.00000 0.00000 -0.00003 -0.00003 -2.99322 D22 1.21680 -0.00000 0.00000 -0.00003 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-2.58420 D41 2.44758 -0.00000 0.00000 -0.00003 -0.00003 2.44756 D42 -0.10266 -0.00000 0.00000 -0.00002 -0.00002 -0.10267 D43 0.07933 -0.00000 0.00000 0.00002 0.00002 0.07935 D44 2.67346 -0.00000 0.00000 0.00001 0.00001 2.67347 D45 -2.39485 -0.00000 0.00000 0.00001 0.00001 -2.39484 D46 0.19927 -0.00000 0.00000 0.00000 0.00000 0.19928 D47 -2.89189 0.00000 0.00000 0.00004 0.00004 -2.89185 D48 0.26651 0.00000 0.00000 0.00003 0.00003 0.26654 D49 -0.27040 0.00000 0.00000 0.00003 0.00003 -0.27037 D50 2.88801 0.00000 0.00000 0.00002 0.00002 2.88803 D51 2.28729 0.00000 0.00000 0.00004 0.00004 2.28733 D52 -0.83748 0.00000 0.00000 0.00003 0.00003 -0.83745 D53 0.05086 -0.00000 0.00000 -0.00005 -0.00005 0.05080 D54 3.08344 -0.00000 0.00000 -0.00004 -0.00004 3.08340 D55 -2.52205 -0.00000 0.00000 -0.00004 -0.00004 -2.52209 D56 0.51054 -0.00000 0.00000 -0.00003 -0.00003 0.51051 D57 1.21008 -0.00000 0.00000 -0.00006 -0.00006 1.21002 D58 -2.04052 -0.00000 0.00000 -0.00005 -0.00005 -2.04057 D59 -0.22674 -0.00000 0.00000 -0.00002 -0.00002 -0.22676 D60 -2.56738 -0.00000 0.00000 -0.00001 -0.00001 -2.56740 D61 2.28238 0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 0.00000 0.00000 0.00000 0.00000 -0.05826 D63 3.13135 -0.00000 0.00000 -0.00001 -0.00001 3.13134 D64 -0.20466 -0.00000 0.00000 -0.00001 -0.00001 -0.20467 D65 -0.02725 0.00000 0.00000 0.00000 0.00000 -0.02725 D66 2.91993 0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 0.00000 0.00000 -0.00001 -0.00001 -2.84013 D68 0.47926 -0.00000 0.00000 -0.00001 -0.00001 0.47925 D69 0.49219 -0.00000 0.00000 -0.00001 -0.00001 0.49218 D70 -2.47161 -0.00000 0.00000 -0.00001 -0.00001 -2.47162 D71 -0.25770 0.00000 0.00000 0.00000 0.00000 -0.25770 D72 2.69418 0.00000 0.00000 0.00001 0.00001 2.69419 D73 2.77576 0.00000 0.00000 0.00003 0.00003 2.77579 D74 -0.25339 -0.00000 0.00000 0.00001 0.00001 -0.25338 D75 -0.06646 -0.00000 0.00000 -0.00006 -0.00006 -0.06652 D76 3.05893 -0.00000 0.00000 -0.00005 -0.00005 3.05888 D77 1.26685 -0.00000 0.00000 -0.00005 -0.00005 1.26680 D78 -1.89094 -0.00000 0.00000 -0.00004 -0.00004 -1.89099 D79 -2.68232 -0.00000 0.00000 -0.00005 -0.00005 -2.68237 D80 0.44307 -0.00000 0.00000 -0.00005 -0.00005 0.44302 D81 0.00812 0.00000 0.00000 0.00000 0.00000 0.00812 D82 3.13973 0.00000 0.00000 0.00000 0.00000 3.13974 D83 -3.12163 -0.00000 0.00000 -0.00000 -0.00000 -3.12163 D84 0.00999 0.00000 0.00000 -0.00000 -0.00000 0.00998 D85 -2.95342 -0.00000 0.00000 -0.00003 -0.00003 -2.95345 D86 0.18857 -0.00000 0.00000 -0.00003 -0.00003 0.18854 D87 0.19856 -0.00000 0.00000 -0.00003 -0.00003 0.19853 D88 -2.94263 -0.00000 0.00000 -0.00003 -0.00003 -2.94266 D89 -3.13238 -0.00000 0.00000 -0.00000 -0.00000 -3.13238 D90 0.02164 -0.00000 0.00000 -0.00000 -0.00000 0.02164 D91 0.00882 -0.00000 0.00000 -0.00000 -0.00000 0.00881 D92 -3.12035 -0.00000 0.00000 -0.00000 -0.00000 -3.12036 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 0.00000 0.00000 3.12460 D100 -0.01075 -0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000410 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-4.993531D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702799 5.253458 7.299968 2 9 0 -1.095045 8.018686 3.886463 3 9 0 3.921154 9.708307 4.018208 4 8 0 3.114603 5.637908 4.849001 5 1 0 3.291267 5.419318 3.912318 6 7 0 5.238983 7.464302 0.932104 7 7 0 4.373521 6.037466 2.444605 8 7 0 4.968090 7.082803 3.068182 9 7 0 2.058772 7.509282 8.470594 10 7 0 -0.511590 9.399469 15.388760 11 6 0 4.559908 6.315732 1.166726 12 6 0 5.473067 7.920377 2.151373 13 6 0 4.956312 7.167528 4.518591 14 6 0 3.554940 6.926161 5.049170 15 6 0 2.442613 8.032173 4.944372 16 6 0 1.083256 7.559933 4.602581 17 6 0 0.139100 8.436329 4.210619 18 6 0 0.379419 9.855936 4.369291 19 6 0 1.668174 10.259555 4.336009 20 6 0 2.682277 9.397534 4.456950 21 6 0 3.103836 7.548854 6.300883 22 6 0 2.322975 6.880702 7.361968 23 6 0 1.047512 5.474363 8.868852 24 6 0 1.335527 6.724887 9.341065 25 6 0 0.939867 7.282837 10.648909 26 6 0 0.403824 6.470887 11.656254 27 6 0 0.026654 7.010266 12.875439 28 6 0 0.187937 8.381309 13.106398 29 6 0 0.728972 9.202089 12.110930 30 6 0 1.100565 8.651692 10.894328 31 6 0 -0.198920 8.944567 14.368704 32 1 0 4.193120 5.666407 0.385250 33 1 0 5.989533 8.831785 2.412245 34 1 0 0.852075 6.506180 4.686043 35 1 0 -0.453381 10.488355 4.671593 36 1 0 3.744816 8.323883 6.708300 37 1 0 0.485786 4.683683 9.344106 38 1 0 0.287384 5.404423 11.498568 39 1 0 -0.386160 6.374517 13.650268 40 1 0 0.854484 10.263512 12.292111 41 1 0 1.520045 9.280998 10.118687 42 1 0 5.344801 8.140591 4.805545 43 1 0 5.602125 6.386951 4.928670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208303 0.000000 3 F 5.961269 5.294754 0.000000 4 O 2.854510 4.931097 4.231890 0.000000 5 H 3.745251 5.098736 4.336289 0.977940 0.000000 6 N 7.611971 7.011097 4.036864 4.815681 4.105756 7 N 5.596604 5.992446 4.019445 2.743290 1.925503 8 N 5.649481 6.189270 2.981928 2.948635 2.508283 9 N 2.566286 5.587513 5.303576 4.211028 5.163804 10 N 9.355292 11.599561 12.207951 11.763722 12.728395 11 C 6.848952 6.501963 4.477558 4.013415 3.154566 12 C 6.916314 6.794137 3.014996 4.248437 3.757190 13 C 4.688824 6.143531 2.788816 2.416775 2.489213 14 C 3.360721 4.916081 2.989538 1.376066 1.905920 15 C 3.717177 3.692476 2.419357 2.488608 2.934682 16 C 3.602715 2.338434 3.607030 2.807361 3.151827 17 C 4.703179 1.342615 3.994857 4.134285 4.373499 18 C 5.614535 2.404716 3.562153 5.050061 5.326468 19 C 5.817839 3.585940 2.341108 4.869799 5.122679 20 C 5.120106 4.061384 1.350515 3.804655 4.061244 21 C 2.868783 4.866289 3.246822 2.399957 3.205511 22 C 1.742522 5.005696 4.661572 2.913111 3.869537 23 C 1.714526 5.990687 7.050735 4.523142 5.441020 24 C 2.542847 6.110177 6.627146 4.952300 5.916141 25 C 3.989468 7.100213 7.664019 6.408916 7.374513 26 C 4.706028 8.062998 9.010674 7.374338 8.331366 27 C 6.081259 9.114648 10.044755 8.708760 9.670902 28 C 6.767045 9.315833 9.914284 9.180208 10.145696 29 C 6.299633 8.507017 8.714266 8.433874 9.385731 30 C 4.982982 7.370996 7.506876 7.048775 7.999743 31 C 8.198040 10.561140 11.166516 10.608401 11.573452 32 H 7.361083 6.764347 5.441443 4.592286 3.648918 33 H 7.420940 7.281874 2.761449 4.940026 4.601716 34 H 3.020868 2.591964 4.485406 2.428886 2.780212 35 H 6.241924 2.669725 4.491318 6.024021 6.347758 36 H 3.734623 5.610718 3.030565 3.326954 4.057058 37 H 2.446276 6.588409 8.087879 5.294071 6.157613 38 H 4.433332 8.166371 9.363946 7.229413 8.159333 39 H 6.778410 9.926616 11.065428 9.500539 10.452920 40 H 7.123326 8.915987 8.841391 9.050096 9.981235 41 H 4.919314 6.875518 6.569914 6.601842 7.521224 42 H 5.274643 6.506243 2.259294 3.352476 3.524228 43 H 4.702404 6.971430 3.832234 2.599072 2.703581 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181967 6.620940 6.150777 0.000000 10 N 15.678293 14.237926 13.681757 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811960 15.410898 12 C 1.322655 2.200078 1.340549 7.194370 14.602474 13 C 3.609829 2.432715 1.452929 4.912318 12.370938 14 C 4.480606 2.871170 2.438410 3.779509 11.382489 15 C 4.923459 3.735786 3.286247 3.585385 10.939930 16 C 5.545413 4.219078 4.204042 3.989451 11.057536 17 C 6.140220 5.177227 5.143573 4.763606 11.238411 18 C 6.414789 5.851323 5.517159 5.014748 11.064853 19 C 5.670157 5.359324 4.752745 4.981100 11.298426 20 C 4.764312 4.266135 3.537174 4.479240 11.388822 21 C 5.778390 4.332122 3.760718 2.408603 9.954175 22 C 7.084267 5.394094 5.047184 1.301525 8.877407 23 C 9.193490 7.256058 7.183717 2.306980 7.768299 24 C 9.300232 7.567240 7.257594 1.376982 6.865847 25 C 10.626929 8.980621 8.586851 2.459326 5.390088 26 C 11.805635 10.039962 9.744842 3.737051 4.831789 27 C 13.039086 11.342129 10.982046 4.876595 3.509242 28 C 13.212395 11.691302 11.193826 5.074558 2.595220 29 C 12.178926 10.804417 10.209446 4.229186 3.510289 30 C 10.852756 9.431026 8.869483 2.845655 4.833025 31 C 14.570662 13.097427 12.564472 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562968 16.160921 33 H 2.150384 3.228121 2.128976 7.341899 14.525041 34 H 5.852778 4.200515 4.459994 4.096969 11.170446 35 H 7.451958 6.933172 6.600080 5.442260 10.772499 36 H 6.027923 4.878737 4.035733 2.571380 9.727500 37 H 10.054177 8.034321 8.076759 3.349824 7.731187 38 H 11.849539 9.953467 9.787613 4.091073 5.633148 39 H 13.949249 12.179288 11.880665 5.839042 3.491193 40 H 12.494365 11.279028 10.588651 4.862107 3.493131 41 H 10.075922 8.806496 8.150503 2.478995 5.649358 42 H 3.933460 3.307652 2.068636 4.962774 12.160861 43 H 4.155129 2.793239 2.085096 5.134219 12.484642 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481047 2.537230 0.000000 14 C 4.056594 3.614541 1.517768 0.000000 15 C 4.658295 4.122740 2.692133 1.572105 0.000000 16 C 5.043833 5.040712 3.893790 2.590431 1.479082 17 C 5.771115 5.740897 4.991016 3.827759 2.451104 18 C 6.345546 5.883093 5.310158 4.373757 2.813112 19 C 5.827540 4.972081 4.517280 3.896152 2.435384 20 C 4.883501 3.909755 3.185587 2.686997 1.469432 21 C 5.477253 4.792673 2.598778 1.469023 1.584593 22 C 6.610906 6.176917 3.886069 2.620847 2.680479 23 C 8.506913 8.407916 6.088539 4.794255 4.887765 24 C 8.796809 8.380937 6.046675 4.835976 4.718638 25 C 10.195675 9.652175 7.329798 6.190550 5.946553 26 C 11.283940 10.869269 8.494510 7.334191 7.186351 27 C 12.574845 12.062226 9.703771 8.585241 8.353620 28 C 12.881634 12.172002 9.897530 8.852857 8.474912 29 C 11.949173 11.105944 8.924879 7.939420 7.460886 30 C 10.585368 9.802697 7.597339 6.570182 6.130814 31 C 14.277586 13.508648 11.258731 10.247885 9.829965 32 H 1.080214 3.136533 4.463220 4.873028 5.426482 33 H 3.150503 1.079563 2.876454 4.063499 4.430766 34 H 5.115652 5.456929 4.160551 2.759297 2.219279 35 H 7.404589 6.933166 6.349495 5.375726 3.807102 36 H 5.950302 4.890323 2.756757 2.177704 2.211848 37 H 9.280711 9.331911 7.031407 5.735406 5.865084 38 H 11.217482 10.981411 8.580648 7.388324 7.382924 39 H 13.427802 12.997877 10.609355 9.477102 9.302818 40 H 12.372927 11.386665 9.318676 8.419654 7.841575 41 H 9.908137 8.997542 6.901867 5.948619 5.402244 42 H 4.145741 2.666378 1.086332 2.176649 2.907529 43 H 3.904293 3.175127 1.092950 2.120433 3.562235 16 17 18 19 20 16 C 0.000000 17 C 1.346527 0.000000 18 C 2.412766 1.448522 0.000000 19 C 2.775094 2.382844 1.350890 0.000000 20 C 2.440257 2.729899 2.349674 1.336455 0.000000 21 C 2.639526 3.734498 4.059079 3.642767 2.644885 22 C 3.100399 4.137666 4.646024 4.582776 3.860397 23 C 4.748890 5.594425 6.315899 6.620420 6.126060 24 C 4.818109 5.539128 5.952826 6.136376 5.728119 25 C 6.054373 6.589640 6.809445 7.017406 6.771137 26 C 7.169516 7.705227 8.034861 8.338979 8.098555 27 C 8.358153 8.782107 8.976460 9.283013 9.144525 28 C 8.590178 8.896083 8.862744 9.090579 9.059105 29 C 7.693991 7.959224 7.777061 7.902514 7.901709 30 C 6.385791 6.755943 6.674307 6.776353 6.670677 31 C 9.946776 10.176407 10.057502 10.289325 10.331957 32 H 5.571586 6.224226 6.925969 6.563601 5.725618 33 H 5.521479 6.133360 6.029286 4.941006 3.929228 34 H 1.082038 2.111832 3.397735 3.856989 3.429585 35 H 3.307819 2.185027 1.088530 2.160083 3.326907 36 H 3.478732 4.387738 4.375391 3.699599 2.711142 37 H 5.577799 6.368299 7.177207 7.587452 7.136473 38 H 7.268719 7.894849 8.405417 8.762485 8.441850 39 H 9.242567 9.676464 9.941979 10.298992 10.152391 40 H 8.154173 8.316302 7.947508 7.997604 8.092001 41 H 5.794849 6.125827 5.889579 5.866761 5.780971 42 H 4.305709 5.247926 5.271408 4.269433 2.964871 43 H 4.680000 5.878792 6.294714 5.551962 4.220385 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889274 2.423901 0.000000 24 C 3.612277 2.217241 1.367388 0.000000 25 C 4.864037 3.588689 2.539837 1.475911 0.000000 26 C 6.093610 4.721439 3.029357 2.508523 1.400482 27 C 7.279005 5.973964 4.410656 3.779734 2.421918 28 C 7.450536 6.309413 5.210183 4.270648 2.794868 29 C 6.490748 5.521080 4.950604 3.765181 2.421881 30 C 5.131188 4.136214 3.768394 2.486044 1.399935 31 C 8.828700 7.727474 6.621502 5.706020 4.230255 32 H 6.302766 7.324380 9.050041 9.460065 10.887571 33 H 5.009458 6.461434 8.796797 8.608562 9.784733 34 H 2.960626 3.076424 4.312625 4.685166 6.013874 35 H 4.893776 5.287856 6.708933 6.258422 6.924218 36 H 1.085133 2.128775 4.479197 3.910615 4.947718 37 H 4.931997 3.482962 1.080081 2.211014 2.943519 38 H 6.288634 4.840918 2.738264 2.738074 2.162428 39 H 8.220256 6.865738 5.072241 4.653622 3.404637 40 H 6.951529 6.156799 5.889984 4.632703 3.404676 41 H 4.481556 3.742408 4.034334 2.678142 2.147181 42 H 2.758281 4.153800 6.487368 6.216868 7.367774 43 H 3.078058 4.113096 6.091171 6.147137 7.433734 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720186 2.454026 1.435387 2.454556 3.720984 32 H 11.918116 13.235189 13.610282 12.727645 11.354143 33 H 11.055573 12.179995 12.174825 11.039707 9.791843 34 H 6.984699 8.246310 8.652142 7.900128 6.573262 35 H 8.103107 8.923599 8.717618 7.641739 6.671620 36 H 6.251245 7.320103 7.320542 6.249397 4.962091 37 H 2.923499 4.253717 5.283559 5.303815 4.304212 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084066 2.147630 41 H 3.392165 3.871190 3.392693 2.145006 1.083332 42 H 8.610075 9.730545 9.775242 8.706395 7.439627 43 H 8.502339 9.727566 10.008303 9.124554 7.809109 31 32 33 34 35 31 C 0.000000 32 H 15.019099 0.000000 33 H 13.463528 4.165985 0.000000 34 H 10.040132 5.510410 6.080467 0.000000 35 H 9.822525 7.950716 7.025668 4.190721 0.000000 36 H 8.638292 6.873436 4.873686 3.970078 5.143731 37 H 6.623484 9.745315 9.774900 5.015298 7.510568 38 H 4.583317 11.782582 11.261553 6.924105 8.544161 39 H 2.675139 14.051048 13.152217 9.050298 9.876477 40 H 2.676101 13.192922 11.226323 8.483502 7.735202 41 H 4.596811 10.721492 8.920055 6.136727 5.918020 42 H 11.083016 5.194898 2.573191 4.782277 6.256905 43 H 11.371358 4.811148 3.529829 4.757737 7.318248 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589669 2.280468 0.000000 39 H 8.309988 4.707679 2.454498 0.000000 40 H 6.579902 6.321484 4.956013 4.302101 0.000000 41 H 4.182871 4.775455 4.295504 4.955130 2.476303 42 H 2.492796 7.493916 8.823868 10.686069 8.984343 43 H 3.219999 6.969514 8.507373 10.579508 9.580610 41 42 43 41 H 0.000000 42 H 6.645207 0.000000 43 H 7.209381 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251273 0.0642728 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1495866482 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1154608929 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000017 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2032 758. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3337 1233. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001752 -0.000000323 0.000000241 2 9 -0.000000087 -0.000002473 -0.000000163 3 9 -0.000001145 0.000001219 -0.000000313 4 8 0.000001676 0.000000793 -0.000000041 5 1 0.000001776 0.000000542 0.000000372 6 7 0.000000659 0.000001853 0.000000345 7 7 0.000001030 0.000001308 0.000000112 8 7 0.000000787 0.000001842 0.000000280 9 7 0.000000011 0.000000140 -0.000000193 10 7 -0.000001823 -0.000001340 -0.000000076 11 6 0.000001272 0.000001324 0.000000199 12 6 -0.000000136 0.000002396 -0.000000251 13 6 0.000000682 0.000002090 0.000000244 14 6 -0.000000179 0.000000118 0.000000345 15 6 0.000000065 0.000000462 0.000000079 16 6 0.000000018 -0.000000845 -0.000000182 17 6 -0.000000396 -0.000002305 -0.000000182 18 6 -0.000001530 -0.000000855 -0.000000174 19 6 -0.000002071 -0.000000517 -0.000000122 20 6 -0.000001443 -0.000000252 -0.000000015 21 6 0.000000486 0.000000955 -0.000000240 22 6 0.000000349 0.000000260 0.000000101 23 6 0.000001377 -0.000000876 0.000000110 24 6 0.000000475 -0.000000567 0.000000033 25 6 0.000000018 -0.000000765 -0.000000040 26 6 0.000000514 -0.000001122 0.000000037 27 6 0.000000063 -0.000001261 0.000000007 28 6 -0.000000921 -0.000000952 -0.000000031 29 6 -0.000001413 -0.000000599 -0.000000223 30 6 -0.000000989 -0.000000309 -0.000000023 31 6 -0.000001279 -0.000001428 -0.000000658 32 1 0.000001733 0.000001059 0.000000344 33 1 -0.000000624 0.000002378 0.000000187 34 1 0.000000989 -0.000001011 -0.000000002 35 1 -0.000002021 -0.000002203 -0.000000297 36 1 -0.000000517 0.000001006 0.000000166 37 1 0.000001994 -0.000001002 0.000000129 38 1 0.000001368 -0.000001002 0.000000057 39 1 0.000000559 -0.000001419 -0.000000115 40 1 -0.000002249 -0.000000660 -0.000000275 41 1 -0.000001438 -0.000000273 -0.000000111 42 1 -0.000000264 0.000002134 0.000000117 43 1 0.000000872 0.000002480 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002480 RMS 0.000001026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000101 Search for a local minimum. Step number 103 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 103 DE= 1.49D-10 DEPred=-4.99D-11 R=-2.98D+00 Trust test=-2.98D+00 RLast= 2.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00182 0.00256 0.00291 0.00879 0.01110 Eigenvalues --- 0.01243 0.01545 0.01573 0.01590 0.01812 Eigenvalues --- 0.01878 0.01966 0.01994 0.02056 0.02099 Eigenvalues --- 0.02119 0.02150 0.02154 0.02163 0.02198 Eigenvalues --- 0.02213 0.02228 0.02236 0.02255 0.02387 Eigenvalues --- 0.02459 0.02544 0.02565 0.02604 0.02794 Eigenvalues --- 0.02911 0.03400 0.05046 0.05357 0.05496 Eigenvalues --- 0.05744 0.06009 0.06555 0.06928 0.07347 Eigenvalues --- 0.07662 0.08277 0.09173 0.10107 0.12198 Eigenvalues --- 0.13105 0.14936 0.15802 0.15866 0.15965 Eigenvalues --- 0.16000 0.16003 0.16010 0.16033 0.16129 Eigenvalues --- 0.16712 0.17857 0.19574 0.20539 0.20870 Eigenvalues --- 0.22029 0.22558 0.22860 0.22951 0.23840 Eigenvalues --- 0.23998 0.24460 0.24614 0.24822 0.25001 Eigenvalues --- 0.25086 0.25383 0.25714 0.26029 0.27921 Eigenvalues --- 0.29147 0.30016 0.30447 0.30815 0.32313 Eigenvalues --- 0.33241 0.34028 0.34394 0.34782 0.34971 Eigenvalues --- 0.35077 0.35192 0.35271 0.35344 0.35413 Eigenvalues --- 0.35422 0.35455 0.35622 0.35678 0.35782 Eigenvalues --- 0.36001 0.36218 0.36821 0.40686 0.41484 Eigenvalues --- 0.42400 0.42566 0.44568 0.45831 0.46643 Eigenvalues --- 0.46733 0.47935 0.48645 0.49155 0.50544 Eigenvalues --- 0.50812 0.51392 0.52310 0.52733 0.53379 Eigenvalues --- 0.54908 0.56337 0.56917 0.58527 0.61229 Eigenvalues --- 0.64778 0.68554 1.28428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.28037645D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.47104 0.52896 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 -0.00000 0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 -0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 -0.00000 -0.00000 0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97085 0.00000 -0.00001 0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 0.00000 -0.00000 0.00000 2.77605 R23 2.79506 -0.00000 0.00000 0.00000 0.00000 2.79506 R24 2.77682 -0.00000 0.00000 -0.00000 0.00000 2.77682 R25 2.99445 -0.00000 -0.00000 -0.00000 -0.00000 2.99445 R26 2.54457 -0.00000 -0.00000 -0.00000 -0.00000 2.54457 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73731 0.00000 0.00000 0.00000 0.00000 2.73731 R29 2.55281 -0.00000 -0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 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0.02164 D91 0.00881 -0.00000 0.00000 -0.00000 0.00000 0.00882 D92 -3.12036 -0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 -0.00000 -0.00000 0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 -0.00000 0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 -0.00000 0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 -0.00000 0.00000 -0.00000 3.13579 D97 -0.00478 0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12460 0.00000 -0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 0.00000 -0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 -0.00000 0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 -0.00000 0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 -0.00000 0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 -0.00000 0.00000 -0.00000 -0.00419 D105 0.00326 0.00000 0.00000 -0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 -0.00000 0.00000 -3.14004 D107 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 -0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 0.00000 0.00088 D110 3.14142 -0.00000 -0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 -0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 -0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.333944D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702837 5.253444 7.299976 2 9 0 -1.095061 8.018724 3.886553 3 9 0 3.921148 9.708296 4.018161 4 8 0 3.114600 5.637905 4.848990 5 1 0 3.291256 5.419318 3.912305 6 7 0 5.238994 7.464285 0.932088 7 7 0 4.373501 6.037468 2.444588 8 7 0 4.968088 7.082795 3.068166 9 7 0 2.058780 7.509280 8.470587 10 7 0 -0.511644 9.399482 15.388728 11 6 0 4.559897 6.315729 1.166710 12 6 0 5.473083 7.920359 2.151357 13 6 0 4.956314 7.167520 4.518575 14 6 0 3.554942 6.926155 5.049160 15 6 0 2.442625 8.032173 4.944377 16 6 0 1.083256 7.559946 4.602609 17 6 0 0.139095 8.436352 4.210684 18 6 0 0.379429 9.855958 4.369370 19 6 0 1.668186 10.259562 4.336056 20 6 0 2.682287 9.397535 4.456955 21 6 0 3.103856 7.548847 6.300881 22 6 0 2.322994 6.880695 7.361967 23 6 0 1.047541 5.474351 8.868856 24 6 0 1.335540 6.724882 9.341061 25 6 0 0.939867 7.282837 10.648900 26 6 0 0.403847 6.470882 11.656254 27 6 0 0.026663 7.010266 12.875433 28 6 0 0.187910 8.381316 13.106376 29 6 0 0.728922 9.202099 12.110899 30 6 0 1.100529 8.651699 10.894304 31 6 0 -0.198963 8.944577 14.368676 32 1 0 4.193097 5.666410 0.385234 33 1 0 5.989568 8.831756 2.412230 34 1 0 0.852072 6.506193 4.686062 35 1 0 -0.453356 10.488378 4.671709 36 1 0 3.744845 8.323867 6.708299 37 1 0 0.485821 4.683670 9.344113 38 1 0 0.287437 5.404414 11.498579 39 1 0 -0.386133 6.374514 13.650270 40 1 0 0.854405 10.263527 12.292068 41 1 0 1.519992 9.281007 10.118655 42 1 0 5.344805 8.140583 4.805528 43 1 0 5.602127 6.386942 4.928652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208307 0.000000 3 F 5.961285 5.294745 0.000000 4 O 2.854508 4.931108 4.231889 0.000000 5 H 3.745250 5.098759 4.336278 0.977940 0.000000 6 N 7.611979 7.011171 4.036849 4.815687 4.105761 7 N 5.596599 5.992478 4.019419 2.743288 1.925502 8 N 5.649478 6.189304 2.981917 2.948637 2.508285 9 N 2.566286 5.587452 5.303602 4.211030 5.163804 10 N 9.355291 11.599435 12.207981 11.763723 12.728394 11 C 6.848955 6.502021 4.477531 4.013417 3.154567 12 C 6.916319 6.794195 3.014993 4.248443 3.757195 13 C 4.688815 6.143544 2.788822 2.416776 2.489215 14 C 3.360718 4.916085 2.989545 1.376066 1.905919 15 C 3.717185 3.692478 2.419359 2.488608 2.934682 16 C 3.602724 2.338434 3.607024 2.807366 3.151836 17 C 4.703182 1.342615 3.994851 4.134292 4.373516 18 C 5.614534 2.404716 3.562152 5.050066 5.326482 19 C 5.817838 3.585937 2.341109 4.869798 5.122683 20 C 5.120115 4.061383 1.350515 3.804655 4.061243 21 C 2.868783 4.866278 3.246845 2.399959 3.205512 22 C 1.742523 5.005668 4.661594 2.913112 3.869538 23 C 1.714526 5.990653 7.050756 4.523141 5.441019 24 C 2.542846 6.110115 6.627171 4.952300 5.916140 25 C 3.989468 7.100127 7.664045 6.408917 7.374513 26 C 4.706027 8.062927 9.010700 7.374339 8.331366 27 C 6.081258 9.114561 10.044782 8.708761 9.670902 28 C 6.767043 9.315720 9.914313 9.180210 10.145695 29 C 6.299633 8.506889 8.714296 8.433876 9.385730 30 C 4.982981 7.370878 7.506905 7.048777 7.999742 31 C 8.198038 10.561018 11.166546 10.608402 11.573451 32 H 7.361086 6.764409 5.441411 4.592285 3.648918 33 H 7.420946 7.281937 2.761467 4.940033 4.601722 34 H 3.020882 2.591966 4.485398 2.428889 2.780219 35 H 6.241914 2.669728 4.491319 6.024021 6.347770 36 H 3.734619 5.610708 3.030605 3.326956 4.057059 37 H 2.446276 6.588379 8.087899 5.294070 6.157612 38 H 4.433331 8.166325 9.363970 7.229413 8.159333 39 H 6.778409 9.926539 11.065455 9.500539 10.452920 40 H 7.123325 8.915843 8.841421 9.050098 9.981234 41 H 4.919314 6.875388 6.569944 6.601844 7.521223 42 H 5.274635 6.506246 2.259308 3.352477 3.524230 43 H 4.702388 6.971442 3.832242 2.599076 2.703587 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181978 6.620938 6.150782 0.000000 10 N 15.678305 14.237925 13.681766 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811964 15.410900 12 C 1.322655 2.200078 1.340549 7.194382 14.602491 13 C 3.609829 2.432716 1.452929 4.912322 12.370951 14 C 4.480614 2.871166 2.438412 3.779511 11.382492 15 C 4.923479 3.735783 3.286252 3.585375 10.939913 16 C 5.545452 4.219088 4.204058 3.989420 11.057484 17 C 6.140283 5.177251 5.143601 4.763552 11.238316 18 C 6.414856 5.851346 5.517187 5.014688 11.064747 19 C 5.670206 5.359333 4.752762 4.981061 11.298361 20 C 4.764335 4.266130 3.537179 4.479231 11.388804 21 C 5.778400 4.332119 3.760719 2.408604 9.954177 22 C 7.084276 5.394091 5.047186 1.301525 8.877407 23 C 9.193498 7.256054 7.183717 2.306980 7.768296 24 C 9.300242 7.567237 7.257597 1.376982 6.865846 25 C 10.626940 8.980618 8.586856 2.459327 5.390087 26 C 11.805644 10.039959 9.744844 3.737050 4.831788 27 C 13.039096 11.342127 10.982050 4.876595 3.509242 28 C 13.212407 11.691301 11.193834 5.074558 2.595220 29 C 12.178939 10.804416 10.209456 4.229187 3.510288 30 C 10.852768 9.431025 8.869492 2.845657 4.833025 31 C 14.570674 13.097426 12.564480 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562968 16.160917 33 H 2.150385 3.228120 2.128976 7.341916 14.525067 34 H 5.852807 4.200520 4.460005 4.096945 11.170403 35 H 7.452030 6.933196 6.600106 5.442181 10.772353 36 H 6.027932 4.878735 4.035734 2.571387 9.727512 37 H 10.054185 8.034318 8.076758 3.349824 7.731182 38 H 11.849546 9.953463 9.787611 4.091070 5.633147 39 H 13.949258 12.179286 11.880667 5.839041 3.491192 40 H 12.494379 11.279027 10.588664 4.862110 3.493131 41 H 10.075935 8.806495 8.150515 2.478999 5.649358 42 H 3.933460 3.307651 2.068636 4.962778 12.160878 43 H 4.155124 2.793247 2.085096 5.134224 12.484661 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056596 3.614550 1.517768 0.000000 15 C 4.658304 4.122759 2.692130 1.572103 0.000000 16 C 5.043859 5.040746 3.893795 2.590432 1.479083 17 C 5.771162 5.740950 4.991025 3.827761 2.451105 18 C 6.345594 5.883149 5.310163 4.373757 2.813112 19 C 5.827570 4.972125 4.517280 3.896149 2.435380 20 C 4.883509 3.909779 3.185586 2.686997 1.469432 21 C 5.477257 4.792683 2.598774 1.469023 1.584592 22 C 6.610910 6.176926 3.886067 2.620847 2.680476 23 C 8.506916 8.407923 6.088536 4.794254 4.887765 24 C 8.796812 8.380947 6.046677 4.835977 4.718630 25 C 10.195678 9.652187 7.329804 6.190551 5.946542 26 C 11.283942 10.869278 8.494511 7.334191 7.186343 27 C 12.574847 12.062237 9.703776 8.585241 8.353610 28 C 12.881636 12.172017 9.897541 8.852860 8.474896 29 C 11.949175 11.105962 8.924894 7.939425 7.460867 30 C 10.585370 9.802714 7.597353 6.570186 6.130796 31 C 14.277587 13.508664 11.258743 10.247888 9.829948 32 H 1.080214 3.136533 4.463220 4.873028 5.426488 33 H 3.150503 1.079563 2.876453 4.063511 4.430791 34 H 5.115671 5.456954 4.160554 2.759297 2.219279 35 H 7.404642 6.933223 6.349495 5.375720 3.807099 36 H 5.950305 4.890332 2.756753 2.177706 2.211850 37 H 9.280713 9.331917 7.031404 5.735404 5.865086 38 H 11.217484 10.981415 8.580642 7.388322 7.382921 39 H 13.427805 12.997886 10.609357 9.477102 9.302810 40 H 12.372929 11.386687 9.318697 8.419660 7.841552 41 H 9.908139 8.997563 6.901886 5.948624 5.402221 42 H 4.145741 2.666379 1.086333 2.176649 2.907522 43 H 3.904295 3.175120 1.092950 2.120433 3.562230 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448524 0.000000 19 C 2.775090 2.382841 1.350889 0.000000 20 C 2.440256 2.729899 2.349676 1.336454 0.000000 21 C 2.639522 3.734487 4.059063 3.642755 2.644888 22 C 3.100385 4.137640 4.645994 4.582756 3.860397 23 C 4.748879 5.594399 6.315871 6.620402 6.126062 24 C 4.818081 5.539078 5.952771 6.136342 5.728114 25 C 6.054336 6.589572 6.809371 7.017360 6.771127 26 C 7.169488 7.705172 8.034800 8.338942 8.098549 27 C 8.358119 8.782041 8.976386 9.282968 9.144516 28 C 8.590131 8.895997 8.862648 9.090520 9.059090 29 C 7.693935 7.959125 7.776949 7.902445 7.901689 30 C 6.385738 6.755850 6.674202 6.776288 6.670659 31 C 9.946726 10.176315 10.057399 10.289262 10.331940 32 H 5.571611 6.224273 6.926017 6.563628 5.725622 33 H 5.521518 6.133418 6.029349 4.941061 3.929264 34 H 1.082038 2.111832 3.397736 3.856985 3.429583 35 H 3.307819 2.185029 1.088529 2.160084 3.326909 36 H 3.478730 4.387729 4.375375 3.699590 2.711151 37 H 5.577791 6.368276 7.177182 7.587437 7.136477 38 H 7.268704 7.894814 8.405375 8.762459 8.441848 39 H 9.242539 9.676406 9.941913 10.298952 10.152384 40 H 8.154110 8.316190 7.947380 7.997524 8.091977 41 H 5.794787 6.125720 5.889459 5.866685 5.780948 42 H 4.305708 5.247927 5.271405 4.269427 2.964867 43 H 4.680004 5.878799 6.294715 5.551959 4.220383 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539836 1.475911 0.000000 26 C 6.093609 4.721438 3.029357 2.508523 1.400482 27 C 7.279005 5.973963 4.410655 3.779734 2.421918 28 C 7.450538 6.309413 5.210181 4.270647 2.794868 29 C 6.490752 5.521081 4.950602 3.765181 2.421881 30 C 5.131192 4.136215 3.768393 2.486044 1.399935 31 C 8.828703 7.727474 6.621499 5.706019 4.230254 32 H 6.302769 7.324382 9.050042 9.460065 10.887570 33 H 5.009471 6.461447 8.796808 8.608577 9.784752 34 H 2.960625 3.076415 4.312618 4.685145 6.013844 35 H 4.893752 5.287815 6.708890 6.258347 6.924116 36 H 1.085133 2.128776 4.479196 3.910619 4.947725 37 H 4.931998 3.482963 1.080081 2.211013 2.943517 38 H 6.288631 4.840916 2.738265 2.738073 2.162428 39 H 8.220255 6.865737 5.072241 4.653622 3.404636 40 H 6.951535 6.156801 5.889982 4.632703 3.404676 41 H 4.481563 3.742411 4.034332 2.678142 2.147181 42 H 2.758277 4.153798 6.487366 6.216871 7.367782 43 H 3.078050 4.113092 6.091164 6.147139 7.433742 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918116 13.235188 13.610279 12.727640 11.354139 33 H 11.055586 12.180012 12.174847 11.039735 9.791869 34 H 6.984678 8.246283 8.652103 7.900081 6.573218 35 H 8.103021 8.923496 8.717485 7.641587 6.671480 36 H 6.251246 7.320107 7.320552 6.249414 4.962108 37 H 2.923498 4.253715 5.283556 5.303810 4.304208 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610077 9.730551 9.775255 8.706414 7.439645 43 H 8.502340 9.727572 10.008319 9.124577 7.809129 31 32 33 34 35 31 C 0.000000 32 H 15.019095 0.000000 33 H 13.463553 4.165985 0.000000 34 H 10.040090 5.510427 6.080496 0.000000 35 H 9.822384 7.950772 7.025733 4.190722 0.000000 36 H 8.638303 6.873438 4.873699 3.970078 5.143705 37 H 6.623480 9.745316 9.774910 5.015294 7.510530 38 H 4.583317 11.782584 11.261560 6.924097 8.544099 39 H 2.675138 14.051047 13.152230 9.050277 9.876384 40 H 2.676101 13.192916 11.226356 8.483448 7.735029 41 H 4.596810 10.721487 8.920086 6.136675 5.917861 42 H 11.083031 5.194897 2.573191 4.782276 6.256895 43 H 11.371376 4.811151 3.529817 4.757740 7.318243 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589664 2.280472 0.000000 39 H 8.309989 4.707679 2.454498 0.000000 40 H 6.579924 6.321479 4.956013 4.302101 0.000000 41 H 4.182896 4.775451 4.295504 4.955130 2.476303 42 H 2.492790 7.493913 8.823862 10.686071 8.984368 43 H 3.219987 6.969506 8.507364 10.579510 9.580640 41 42 43 41 H 0.000000 42 H 6.645231 0.000000 43 H 7.209408 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251285 0.0642730 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1502214880 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1160957188 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000005 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1997. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2481 1708. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1997. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2498 1753. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001667 -0.000000336 0.000000125 2 9 -0.000000163 -0.000002596 -0.000000191 3 9 -0.000001294 0.000001135 -0.000000124 4 8 0.000001590 0.000000625 0.000000172 5 1 0.000001763 0.000000604 0.000000188 6 7 0.000000445 0.000001856 0.000000191 7 7 0.000001302 0.000001310 0.000000186 8 7 0.000000562 0.000001858 0.000000228 9 7 -0.000000005 0.000000014 -0.000000014 10 7 -0.000001777 -0.000001405 -0.000000233 11 6 0.000001233 0.000001392 0.000000230 12 6 0.000000050 0.000002092 0.000000088 13 6 0.000000437 0.000001919 0.000000182 14 6 0.000000443 0.000000723 0.000000124 15 6 -0.000000193 0.000000137 -0.000000013 16 6 0.000000171 -0.000000944 -0.000000036 17 6 -0.000000505 -0.000001625 -0.000000166 18 6 -0.000001577 -0.000001505 -0.000000194 19 6 -0.000001838 -0.000000456 -0.000000222 20 6 -0.000001288 0.000000145 -0.000000040 21 6 0.000000166 0.000000641 0.000000037 22 6 0.000000440 0.000000184 0.000000070 23 6 0.000001477 -0.000000692 0.000000057 24 6 0.000000497 -0.000000439 0.000000008 25 6 0.000000031 -0.000000646 -0.000000036 26 6 0.000000563 -0.000000979 -0.000000025 27 6 0.000000108 -0.000001090 -0.000000058 28 6 -0.000000916 -0.000001036 -0.000000130 29 6 -0.000001473 -0.000000743 -0.000000105 30 6 -0.000000987 -0.000000537 -0.000000124 31 6 -0.000001361 -0.000001278 -0.000000319 32 1 0.000001758 0.000001065 0.000000238 33 1 -0.000000683 0.000002518 0.000000133 34 1 0.000000915 -0.000001111 0.000000003 35 1 -0.000001991 -0.000002090 -0.000000346 36 1 -0.000000510 0.000001155 0.000000053 37 1 0.000001995 -0.000001073 0.000000107 38 1 0.000001335 -0.000001080 0.000000031 39 1 0.000000517 -0.000001427 -0.000000070 40 1 -0.000002221 -0.000000624 -0.000000243 41 1 -0.000001390 -0.000000260 -0.000000153 42 1 -0.000000298 0.000002218 0.000000131 43 1 0.000001002 0.000002383 0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002596 RMS 0.000001007 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 0.000000035 Search for a local minimum. Step number 104 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 104 DE= -1.81D-10 DEPred=-4.33D-11 R= 4.18D+00 Trust test= 4.18D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00170 0.00196 0.00316 0.00916 0.01109 Eigenvalues --- 0.01242 0.01542 0.01557 0.01591 0.01813 Eigenvalues --- 0.01879 0.01964 0.01987 0.02067 0.02099 Eigenvalues --- 0.02118 0.02149 0.02154 0.02163 0.02198 Eigenvalues --- 0.02213 0.02228 0.02237 0.02255 0.02388 Eigenvalues --- 0.02456 0.02544 0.02562 0.02603 0.02794 Eigenvalues --- 0.02909 0.03401 0.05060 0.05341 0.05531 Eigenvalues --- 0.05761 0.06030 0.06560 0.06994 0.07357 Eigenvalues --- 0.07678 0.08289 0.09192 0.10288 0.12238 Eigenvalues --- 0.13090 0.14976 0.15812 0.15873 0.15965 Eigenvalues --- 0.16000 0.16003 0.16010 0.16032 0.16127 Eigenvalues --- 0.16820 0.17843 0.19576 0.20437 0.20900 Eigenvalues --- 0.22022 0.22619 0.22832 0.22953 0.23845 Eigenvalues --- 0.23998 0.24445 0.24602 0.24814 0.25002 Eigenvalues --- 0.25068 0.25441 0.25729 0.26031 0.27982 Eigenvalues --- 0.29067 0.30003 0.30454 0.30799 0.32316 Eigenvalues --- 0.33236 0.33962 0.34403 0.34766 0.34970 Eigenvalues --- 0.35060 0.35185 0.35272 0.35342 0.35414 Eigenvalues --- 0.35423 0.35457 0.35621 0.35673 0.35781 Eigenvalues --- 0.36000 0.36210 0.36861 0.40725 0.41560 Eigenvalues --- 0.42427 0.42563 0.44157 0.45832 0.46642 Eigenvalues --- 0.46745 0.47923 0.48488 0.49125 0.50532 Eigenvalues --- 0.50904 0.51332 0.52404 0.52797 0.53285 Eigenvalues --- 0.54915 0.56263 0.56903 0.58488 0.61184 Eigenvalues --- 0.64776 0.68637 1.28512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-2.24356308D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69590342D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 -0.00000 0.00000 0.00000 0.00000 2.79506 R24 2.77682 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99445 -0.00000 0.00000 0.00000 0.00000 2.99445 R26 2.54457 -0.00000 0.00000 -0.00000 -0.00000 2.54457 R27 2.04476 0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73731 -0.00000 0.00000 0.00000 0.00000 2.73731 R29 2.55281 0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 -0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 -0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86584 0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 -0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 -0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 -0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 0.00000 0.00000 0.00000 0.00000 1.94978 A9 2.00075 0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 -0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 -0.00000 0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 -0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92536 0.00000 0.00000 -0.00000 -0.00000 1.92536 A16 1.88917 -0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 -0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 -0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 -0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 -0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00702 -0.00000 0.00000 -0.00000 -0.00000 2.00702 A23 2.00702 0.00000 0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 -0.00000 0.00000 0.00000 0.00000 2.11062 A26 2.02757 -0.00000 0.00000 0.00000 0.00000 2.02757 A27 2.16568 0.00000 0.00000 -0.00000 -0.00000 2.16568 A28 1.94971 -0.00000 0.00000 -0.00000 -0.00000 1.94971 A29 2.07595 -0.00000 0.00000 0.00000 0.00000 2.07595 A30 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09360 A31 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A32 2.08227 -0.00000 0.00000 0.00000 0.00000 2.08227 A33 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A34 2.10872 -0.00000 0.00000 0.00000 0.00000 2.10872 A35 2.07580 0.00000 0.00000 -0.00000 -0.00000 2.07580 A36 2.08248 -0.00000 0.00000 0.00000 0.00000 2.08248 A37 2.03576 0.00000 0.00000 -0.00000 -0.00000 2.03576 A38 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A39 2.16897 0.00000 0.00000 0.00000 0.00000 2.16897 A40 2.12817 -0.00000 0.00000 0.00000 0.00000 2.12817 A41 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 A42 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A43 2.10085 -0.00000 0.00000 -0.00000 -0.00000 2.10085 A44 2.19278 -0.00000 0.00000 0.00000 0.00000 2.19279 A45 2.02782 0.00000 0.00000 0.00000 0.00000 2.02782 A46 2.13211 -0.00000 0.00000 0.00000 0.00000 2.13211 A47 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92843 A48 1.94508 0.00000 0.00000 -0.00000 -0.00000 1.94508 A49 1.99223 0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19564 0.00000 0.00000 0.00000 0.00000 2.19564 A51 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A52 1.93193 0.00000 0.00000 -0.00000 -0.00000 1.93193 A53 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A54 2.24860 -0.00000 0.00000 0.00000 0.00000 2.24860 A55 1.99686 -0.00000 0.00000 -0.00000 -0.00000 1.99686 A56 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A57 2.20841 0.00000 0.00000 0.00000 0.00000 2.20841 A58 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A59 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 -0.00000 0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A62 2.10217 0.00000 0.00000 0.00000 0.00000 2.10217 A63 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A67 2.09649 0.00000 0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 -0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A71 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A72 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A74 2.07937 -0.00000 0.00000 0.00000 0.00000 2.07937 A75 2.09622 0.00000 0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 -0.00000 0.00000 0.00000 0.00000 3.14138 A77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D2 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D3 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D4 3.12251 -0.00000 0.00000 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-0.22674 D60 -2.56739 -0.00000 0.00000 0.00000 0.00000 -2.56739 D61 2.28238 -0.00000 0.00000 -0.00000 -0.00000 2.28238 D62 -0.05826 -0.00000 0.00000 -0.00000 -0.00000 -0.05827 D63 3.13134 0.00000 0.00000 0.00000 0.00000 3.13134 D64 -0.20466 -0.00000 0.00000 0.00000 0.00000 -0.20466 D65 -0.02725 -0.00000 0.00000 0.00000 0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 0.00000 0.00000 2.91993 D67 -2.84013 -0.00000 0.00000 0.00000 0.00000 -2.84013 D68 0.47925 -0.00000 0.00000 0.00000 0.00000 0.47926 D69 0.49219 0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47162 -0.00000 0.00000 0.00000 0.00000 -2.47162 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69419 -0.00000 0.00000 -0.00000 -0.00000 2.69419 D73 2.77577 -0.00000 0.00000 -0.00001 -0.00001 2.77576 D74 -0.25339 0.00000 0.00000 -0.00000 -0.00000 -0.25339 D75 -0.06649 -0.00000 0.00000 -0.00002 -0.00002 -0.06651 D76 3.05890 0.00000 0.00000 -0.00002 -0.00002 3.05888 D77 1.26683 -0.00000 0.00000 -0.00002 -0.00002 1.26681 D78 -1.89096 -0.00000 0.00000 -0.00002 -0.00002 -1.89098 D79 -2.68234 -0.00000 0.00000 -0.00002 -0.00002 -2.68237 D80 0.44305 -0.00000 0.00000 -0.00002 -0.00002 0.44303 D81 0.00812 0.00000 0.00000 0.00000 0.00000 0.00812 D82 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D83 -3.12163 0.00000 0.00000 -0.00000 -0.00000 -3.12163 D84 0.00999 -0.00000 0.00000 -0.00000 -0.00000 0.00998 D85 -2.95344 -0.00000 0.00000 -0.00002 -0.00002 -2.95346 D86 0.18856 -0.00000 0.00000 -0.00002 -0.00002 0.18854 D87 0.19855 -0.00000 0.00000 -0.00002 -0.00002 0.19853 D88 -2.94264 -0.00000 0.00000 -0.00002 -0.00002 -2.94266 D89 -3.13238 0.00000 0.00000 -0.00000 -0.00000 -3.13238 D90 0.02164 -0.00000 0.00000 -0.00000 -0.00000 0.02164 D91 0.00882 0.00000 0.00000 -0.00000 -0.00000 0.00881 D92 -3.12035 -0.00000 0.00000 -0.00000 -0.00000 -3.12036 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 0.00000 0.00000 0.00000 0.00000 3.12460 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-8.571521D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702814 5.253455 7.299967 2 9 0 -1.095067 8.018691 3.886534 3 9 0 3.921127 9.708298 4.018144 4 8 0 3.114609 5.637905 4.848996 5 1 0 3.291263 5.419319 3.912311 6 7 0 5.239019 7.464287 0.932097 7 7 0 4.373505 6.037480 2.444594 8 7 0 4.968094 7.082805 3.068174 9 7 0 2.058777 7.509283 8.470588 10 7 0 -0.511611 9.399477 15.388743 11 6 0 4.559913 6.315735 1.166717 12 6 0 5.473102 7.920362 2.151366 13 6 0 4.956313 7.167533 4.518582 14 6 0 3.554941 6.926160 5.049162 15 6 0 2.442615 8.032167 4.944368 16 6 0 1.083251 7.559930 4.602595 17 6 0 0.139084 8.436329 4.210668 18 6 0 0.379407 9.855936 4.369355 19 6 0 1.668162 10.259549 4.336042 20 6 0 2.682269 9.397530 4.456942 21 6 0 3.103843 7.548854 6.300878 22 6 0 2.322983 6.880702 7.361964 23 6 0 1.047523 5.474360 8.868850 24 6 0 1.335532 6.724887 9.341060 25 6 0 0.939868 7.282839 10.648902 26 6 0 0.403818 6.470890 11.656245 27 6 0 0.026642 7.010272 12.875427 28 6 0 0.187927 8.381315 13.106386 29 6 0 0.728968 9.202093 12.110920 30 6 0 1.100567 8.651694 10.894321 31 6 0 -0.198937 8.944573 14.368689 32 1 0 4.193115 5.666417 0.385240 33 1 0 5.989590 8.831757 2.412240 34 1 0 0.852075 6.506175 4.686046 35 1 0 -0.453383 10.488351 4.671693 36 1 0 3.744823 8.323882 6.708295 37 1 0 0.485799 4.683680 9.344105 38 1 0 0.287376 5.404426 11.498558 39 1 0 -0.386178 6.374523 13.650254 40 1 0 0.854482 10.263515 12.292101 41 1 0 1.520052 9.280998 10.118682 42 1 0 5.344797 8.140599 4.805534 43 1 0 5.602129 6.386961 4.928665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208282 0.000000 3 F 5.961284 5.294743 0.000000 4 O 2.854510 4.931111 4.231889 0.000000 5 H 3.745250 5.098755 4.336274 0.977940 0.000000 6 N 7.611984 7.011185 4.036844 4.815692 4.105767 7 N 5.596600 5.992468 4.019404 2.743288 1.925503 8 N 5.649482 6.189307 2.981912 2.948639 2.508289 9 N 2.566286 5.587467 5.303610 4.211029 5.163803 10 N 9.355291 11.599475 12.207992 11.763722 12.728394 11 C 6.848958 6.502021 4.477518 4.013420 3.154572 12 C 6.916326 6.794213 3.014996 4.248448 3.757201 13 C 4.688822 6.143546 2.788823 2.416777 2.489218 14 C 3.360720 4.916087 2.989546 1.376067 1.905919 15 C 3.717176 3.692478 2.419360 2.488607 2.934676 16 C 3.602708 2.338434 3.607023 2.807367 3.151829 17 C 4.703159 1.342615 3.994849 4.134294 4.373511 18 C 5.614510 2.404717 3.562152 5.050067 5.326478 19 C 5.817821 3.585936 2.341109 4.869798 5.122679 20 C 5.120106 4.061383 1.350514 3.804655 4.061238 21 C 2.868783 4.866277 3.246849 2.399959 3.205511 22 C 1.742522 5.005667 4.661598 2.913112 3.869536 23 C 1.714526 5.990642 7.050757 4.523143 5.441019 24 C 2.542846 6.110123 6.627177 4.952301 5.916140 25 C 3.989468 7.100146 7.664053 6.408917 7.374513 26 C 4.706027 8.062925 9.010708 7.374340 8.331366 27 C 6.081259 9.114568 10.044791 8.708761 9.670901 28 C 6.767044 9.315752 9.914323 9.180210 10.145695 29 C 6.299633 8.506943 8.714307 8.433875 9.385730 30 C 4.982982 7.370929 7.506916 7.048776 7.999742 31 C 8.198038 10.561055 11.166557 10.608402 11.573451 32 H 7.361087 6.764402 5.441395 4.592288 3.648921 33 H 7.420955 7.281964 2.761484 4.940039 4.601729 34 H 3.020869 2.591966 4.485395 2.428890 2.780209 35 H 6.241887 2.669729 4.491319 6.024021 6.347765 36 H 3.734622 5.610706 3.030611 3.326956 4.057059 37 H 2.446276 6.588362 8.087900 5.294071 6.157612 38 H 4.433331 8.166299 9.363977 7.229415 8.159333 39 H 6.778409 9.926533 11.065463 9.500540 10.452920 40 H 7.123326 8.915915 8.841433 9.050097 9.981234 41 H 4.919315 6.875459 6.569955 6.601843 7.521223 42 H 5.274641 6.506249 2.259313 3.352477 3.524232 43 H 4.702400 6.971444 3.832244 2.599075 2.703592 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181981 6.620935 6.150780 0.000000 10 N 15.678308 14.237920 13.681761 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811964 15.410901 12 C 1.322655 2.200078 1.340549 7.194385 14.602490 13 C 3.609829 2.432717 1.452929 4.912317 12.370940 14 C 4.480617 2.871162 2.438412 3.779510 11.382490 15 C 4.923483 3.735771 3.286250 3.585383 10.939925 16 C 5.545459 4.219075 4.204058 3.989435 11.057510 17 C 6.140296 5.177240 5.143603 4.763565 11.238346 18 C 6.414870 5.851336 5.517189 5.014696 11.064772 19 C 5.670217 5.359322 4.752763 4.981066 11.298378 20 C 4.764339 4.266117 3.537177 4.479238 11.388817 21 C 5.778403 4.332115 3.760719 2.408604 9.954175 22 C 7.084280 5.394088 5.047186 1.301525 8.877406 23 C 9.193503 7.256054 7.183719 2.306980 7.768297 24 C 9.300246 7.567235 7.257597 1.376982 6.865846 25 C 10.626944 8.980616 8.586854 2.459326 5.390087 26 C 11.805649 10.039958 9.744846 3.737052 4.831788 27 C 13.039100 11.342126 10.982050 4.876596 3.509242 28 C 13.212410 11.691297 11.193830 5.074558 2.595219 29 C 12.178942 10.804410 10.209448 4.229186 3.510288 30 C 10.852771 9.431019 8.869485 2.845655 4.833025 31 C 14.570677 13.097422 12.564475 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562968 16.160919 33 H 2.150385 3.228120 2.128976 7.341922 14.525067 34 H 5.852811 4.200507 4.460003 4.096964 11.170432 35 H 7.452046 6.933186 6.600108 5.442187 10.772382 36 H 6.027934 4.878731 4.035734 2.571382 9.727504 37 H 10.054191 8.034319 8.076761 3.349824 7.731185 38 H 11.849553 9.953465 9.787618 4.091074 5.633147 39 H 13.949264 12.179286 11.880670 5.839043 3.491192 40 H 12.494380 11.279020 10.588652 4.862107 3.493131 41 H 10.075937 8.806488 8.150504 2.478994 5.649357 42 H 3.933459 3.307651 2.068636 4.962772 12.160864 43 H 4.155122 2.793253 2.085096 5.134216 12.484643 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056596 3.614554 1.517768 0.000000 15 C 4.658298 4.122767 2.692130 1.572101 0.000000 16 C 5.043854 5.040757 3.893796 2.590432 1.479084 17 C 5.771160 5.740966 4.991027 3.827762 2.451105 18 C 6.345593 5.883166 5.310164 4.373756 2.813112 19 C 5.827566 4.972140 4.517281 3.896147 2.435379 20 C 4.883501 3.909789 3.185586 2.686996 1.469433 21 C 5.477256 4.792688 2.598775 1.469024 1.584592 22 C 6.610910 6.176931 3.886067 2.620847 2.680477 23 C 8.506918 8.407929 6.088539 4.794255 4.887762 24 C 8.796813 8.380951 6.046675 4.835977 4.718635 25 C 10.195679 9.652190 7.329799 6.190551 5.946550 26 C 11.283945 10.869284 8.494513 7.334193 7.186346 27 C 12.574849 12.062242 9.703775 8.585243 8.353616 28 C 12.881637 12.172018 9.897532 8.852859 8.474908 29 C 11.949175 11.105960 8.924879 7.939422 7.460884 30 C 10.585371 9.802713 7.597339 6.570183 6.130812 31 C 14.277588 13.508664 11.258733 10.247886 9.829960 32 H 1.080213 3.136533 4.463221 4.873027 5.426479 33 H 3.150503 1.079563 2.876453 4.063518 4.430807 34 H 5.115664 5.456961 4.160554 2.759298 2.219280 35 H 7.404642 6.933241 6.349495 5.375718 3.807098 36 H 5.950304 4.890335 2.756754 2.177706 2.211850 37 H 9.280716 9.331923 7.031407 5.735406 5.865081 38 H 11.217487 10.981425 8.580652 7.388327 7.382919 39 H 13.427807 12.997893 10.609360 9.477105 9.302812 40 H 12.372929 11.386682 9.318676 8.419655 7.841573 41 H 9.908139 8.997558 6.901865 5.948619 5.402243 42 H 4.145740 2.666378 1.086333 2.176649 2.907523 43 H 3.904298 3.175115 1.092950 2.120433 3.562230 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448524 0.000000 19 C 2.775089 2.382840 1.350889 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639523 3.734485 4.059058 3.642750 2.644887 22 C 3.100388 4.137639 4.645989 4.582751 3.860397 23 C 4.748875 5.594388 6.315856 6.620391 6.126058 24 C 4.818090 5.539083 5.952772 6.136341 5.728117 25 C 6.054352 6.589587 6.809380 7.017366 6.771134 26 C 7.169492 7.705170 8.034793 8.338937 8.098551 27 C 8.358128 8.782046 8.976386 9.282968 9.144520 28 C 8.590154 8.896022 8.862668 9.090533 9.059101 29 C 7.693969 7.959167 7.776987 7.902470 7.901706 30 C 6.385771 6.755890 6.674238 6.776311 6.670675 31 C 9.946750 10.176343 10.057422 10.289277 10.331953 32 H 5.571601 6.224266 6.926010 6.563619 5.725611 33 H 5.521537 6.133443 6.029378 4.941088 3.929285 34 H 1.082038 2.111832 3.397736 3.856984 3.429582 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478730 4.387726 4.375369 3.699583 2.711149 37 H 5.577784 6.368262 7.177164 7.587423 7.136471 38 H 7.268695 7.894794 8.405352 8.762444 8.441845 39 H 9.242540 9.676401 9.941904 10.298946 10.152386 40 H 8.154153 8.316247 7.947435 7.997560 8.092000 41 H 5.794833 6.125779 5.889515 5.866722 5.780972 42 H 4.305710 5.247929 5.271406 4.269428 2.964868 43 H 4.680005 5.878800 6.294715 5.551959 4.220383 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864038 3.588689 2.539837 1.475911 0.000000 26 C 6.093611 4.721439 3.029356 2.508523 1.400482 27 C 7.279006 5.973964 4.410655 3.779734 2.421918 28 C 7.450536 6.309413 5.210182 4.270647 2.794868 29 C 6.490749 5.521080 4.950604 3.765181 2.421881 30 C 5.131188 4.136214 3.768395 2.486044 1.399935 31 C 8.828701 7.727473 6.621500 5.706019 4.230254 32 H 6.302766 7.324381 9.050043 9.460066 10.887572 33 H 5.009479 6.461454 8.796815 8.608583 9.784756 34 H 2.960628 3.076423 4.312620 4.685159 6.013865 35 H 4.893745 5.287807 6.708871 6.258344 6.924124 36 H 1.085133 2.128775 4.479197 3.910616 4.947720 37 H 4.931998 3.482963 1.080081 2.211014 2.943519 38 H 6.288636 4.840919 2.738262 2.738074 2.162428 39 H 8.220257 6.865739 5.072240 4.653622 3.404636 40 H 6.951530 6.156799 5.889984 4.632703 3.404676 41 H 4.481556 3.742408 4.034335 2.678143 2.147181 42 H 2.758277 4.153798 6.487367 6.216867 7.367775 43 H 3.078051 4.113092 6.091169 6.147135 7.433734 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918117 13.235189 13.610282 12.727643 11.354142 33 H 11.055595 12.180018 12.174849 11.039732 9.791868 34 H 6.984686 8.246297 8.652130 7.900119 6.573255 35 H 8.103009 8.923492 8.717507 7.641631 6.671520 36 H 6.251248 7.320107 7.320545 6.249400 4.962093 37 H 2.923496 4.253715 5.283558 5.303814 4.304212 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392692 2.145006 1.083332 42 H 8.610078 9.730549 9.775244 8.706395 7.439626 43 H 8.502342 9.727569 10.008304 9.124552 7.809106 31 32 33 34 35 31 C 0.000000 32 H 15.019097 0.000000 33 H 13.463553 4.165985 0.000000 34 H 10.040119 5.510416 6.080510 0.000000 35 H 9.822409 7.950766 7.025762 4.190722 0.000000 36 H 8.638295 6.873435 4.873705 3.970081 5.143696 37 H 6.623482 9.745318 9.774917 5.015292 7.510506 38 H 4.583316 11.782584 11.261573 6.924092 8.544068 39 H 2.675138 14.051048 13.152239 9.050283 9.876369 40 H 2.676101 13.192920 11.226350 8.483495 7.735094 41 H 4.596810 10.721491 8.920081 6.136723 5.917925 42 H 11.083018 5.194896 2.573191 4.782277 6.256895 43 H 11.371359 4.811156 3.529808 4.757741 7.318242 36 37 38 39 40 36 H 0.000000 37 H 5.551559 0.000000 38 H 6.589673 2.280464 0.000000 39 H 8.309993 4.707676 2.454498 0.000000 40 H 6.579904 6.321484 4.956013 4.302101 0.000000 41 H 4.182872 4.775456 4.295505 4.955130 2.476302 42 H 2.492791 7.493916 8.823873 10.686074 8.984341 43 H 3.219989 6.969513 8.507378 10.579513 9.580606 41 42 43 41 H 0.000000 42 H 6.645203 0.000000 43 H 7.209375 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251280 0.0642728 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1500222919 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1158965270 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000012 -0.000015 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2355 1846. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1792. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2495 1744. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001722 -0.000000423 0.000000190 2 9 -0.000000096 -0.000002564 -0.000000176 3 9 -0.000001440 0.000001076 -0.000000034 4 8 0.000001602 0.000000679 0.000000056 5 1 0.000001766 0.000000579 0.000000282 6 7 0.000000439 0.000001997 0.000000033 7 7 0.000001456 0.000001392 0.000000206 8 7 0.000000591 0.000001818 0.000000169 9 7 -0.000000206 0.000000072 -0.000000065 10 7 -0.000001782 -0.000001449 -0.000000345 11 6 0.000001175 0.000001255 0.000000391 12 6 -0.000000058 0.000002050 0.000000226 13 6 0.000000453 0.000001979 0.000000081 14 6 0.000000271 0.000000489 0.000000119 15 6 0.000000005 0.000000530 -0.000000021 16 6 0.000000123 -0.000000910 -0.000000033 17 6 -0.000000631 -0.000001852 -0.000000186 18 6 -0.000001443 -0.000001350 -0.000000257 19 6 -0.000001611 -0.000000643 -0.000000183 20 6 -0.000001439 0.000000207 -0.000000178 21 6 0.000000356 0.000000685 -0.000000015 22 6 0.000000414 0.000000193 0.000000086 23 6 0.000001541 -0.000000625 0.000000065 24 6 0.000000465 -0.000000512 0.000000086 25 6 0.000000041 -0.000000634 -0.000000040 26 6 0.000000668 -0.000000968 -0.000000141 27 6 0.000000134 -0.000001391 -0.000000056 28 6 -0.000000876 -0.000001169 -0.000000336 29 6 -0.000001430 -0.000000522 -0.000000406 30 6 -0.000001020 -0.000000653 -0.000000172 31 6 -0.000001504 -0.000001019 0.000000256 32 1 0.000001743 0.000001066 0.000000215 33 1 -0.000000675 0.000002544 0.000000146 34 1 0.000000899 -0.000001149 0.000000009 35 1 -0.000002056 -0.000002062 -0.000000285 36 1 -0.000000506 0.000001091 0.000000087 37 1 0.000002025 -0.000001058 0.000000105 38 1 0.000001434 -0.000001063 0.000000097 39 1 0.000000585 -0.000001436 0.000000008 40 1 -0.000002330 -0.000000572 -0.000000240 41 1 -0.000001480 -0.000000250 -0.000000152 42 1 -0.000000312 0.000002186 0.000000127 43 1 0.000000986 0.000002385 0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002564 RMS 0.000001020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000442 RMS 0.000000108 Search for a local minimum. Step number 105 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 105 DE= 2.73D-11 DEPred=-8.57D-12 R=-3.18D+00 Trust test=-3.18D+00 RLast= 8.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 Eigenvalues --- 0.00182 0.00268 0.00406 0.00895 0.01109 Eigenvalues --- 0.01234 0.01546 0.01558 0.01593 0.01813 Eigenvalues --- 0.01878 0.01954 0.01979 0.02057 0.02098 Eigenvalues --- 0.02118 0.02146 0.02154 0.02163 0.02199 Eigenvalues --- 0.02213 0.02228 0.02238 0.02255 0.02384 Eigenvalues --- 0.02463 0.02544 0.02561 0.02598 0.02785 Eigenvalues --- 0.02920 0.03401 0.05023 0.05342 0.05513 Eigenvalues --- 0.05687 0.05980 0.06536 0.06871 0.07336 Eigenvalues --- 0.07667 0.08269 0.09152 0.10123 0.12243 Eigenvalues --- 0.13054 0.14645 0.15757 0.15865 0.15952 Eigenvalues --- 0.15999 0.16003 0.16010 0.16027 0.16122 Eigenvalues --- 0.16731 0.17818 0.19570 0.20488 0.20884 Eigenvalues --- 0.22016 0.22389 0.22825 0.22951 0.23840 Eigenvalues --- 0.23991 0.24434 0.24586 0.24756 0.25004 Eigenvalues --- 0.25064 0.25344 0.25722 0.26025 0.27956 Eigenvalues --- 0.29245 0.29690 0.30445 0.30698 0.32271 Eigenvalues --- 0.33196 0.34136 0.34345 0.34752 0.34950 Eigenvalues --- 0.35055 0.35181 0.35271 0.35343 0.35414 Eigenvalues --- 0.35423 0.35458 0.35624 0.35659 0.35782 Eigenvalues --- 0.36000 0.36223 0.36857 0.40663 0.41612 Eigenvalues --- 0.42427 0.42560 0.44039 0.45832 0.46629 Eigenvalues --- 0.46674 0.47870 0.48425 0.49104 0.50436 Eigenvalues --- 0.50728 0.51348 0.52273 0.52778 0.53146 Eigenvalues --- 0.54996 0.56161 0.56904 0.58437 0.61168 Eigenvalues --- 0.64780 0.68562 1.28402 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.82656884D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81577368D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56015 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 -0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79506 0.00000 0.00000 0.00000 0.00000 2.79506 R24 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99445 0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 0.00000 0.00000 -0.00000 -0.00000 2.54457 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73731 0.00000 0.00000 0.00000 0.00000 2.73731 R29 2.55281 -0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79148 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 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2.27751 0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94978 -0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92536 -0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 0.00000 0.00000 -0.00000 -0.00000 1.90511 A18 1.96091 0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00702 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 -0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11062 -0.00000 0.00000 -0.00001 -0.00001 2.11061 A26 2.02757 -0.00000 0.00000 -0.00000 -0.00000 2.02757 A27 2.16568 0.00000 0.00000 0.00000 0.00000 2.16568 A28 1.94971 0.00000 0.00000 -0.00000 -0.00000 1.94971 A29 2.07595 -0.00000 0.00000 -0.00001 -0.00001 2.07594 A30 2.09360 0.00000 0.00000 0.00001 0.00001 2.09361 A31 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A32 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A33 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A34 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A35 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07580 A36 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A37 2.03576 -0.00000 0.00000 -0.00000 -0.00000 2.03576 A38 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A39 2.16897 -0.00000 0.00000 0.00000 0.00000 2.16897 A40 2.12817 -0.00000 0.00000 0.00000 0.00000 2.12817 A41 2.06145 -0.00000 0.00000 0.00000 0.00000 2.06145 A42 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A43 2.10085 0.00000 0.00000 -0.00000 -0.00000 2.10084 A44 2.19279 -0.00000 0.00000 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2.44757 -0.00000 0.00000 0.00002 0.00002 2.44759 D42 -0.10267 -0.00000 0.00000 0.00001 0.00001 -0.10265 D43 0.07934 0.00000 0.00000 -0.00001 -0.00001 0.07933 D44 2.67346 0.00000 0.00000 -0.00000 -0.00000 2.67346 D45 -2.39485 0.00000 0.00000 -0.00001 -0.00001 -2.39486 D46 0.19927 0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89188 -0.00000 0.00000 -0.00000 -0.00000 -2.89189 D48 0.26652 -0.00000 0.00000 0.00000 0.00000 0.26652 D49 -0.27039 -0.00000 0.00000 -0.00000 -0.00000 -0.27039 D50 2.88801 0.00000 0.00000 0.00000 0.00000 2.88801 D51 2.28730 -0.00000 0.00000 -0.00000 -0.00000 2.28730 D52 -0.83748 0.00000 0.00000 0.00000 0.00000 -0.83748 D53 0.05084 -0.00000 0.00000 0.00000 0.00000 0.05084 D54 3.08343 0.00000 0.00000 0.00000 0.00000 3.08343 D55 -2.52206 0.00000 0.00000 0.00000 0.00000 -2.52206 D56 0.51053 0.00000 0.00000 0.00000 0.00000 0.51053 D57 1.21007 0.00000 0.00000 0.00001 0.00001 1.21007 D58 -2.04053 0.00000 0.00000 0.00000 0.00000 -2.04053 D59 -0.22674 0.00000 0.00000 0.00000 0.00000 -0.22674 D60 -2.56739 0.00000 0.00000 0.00000 0.00000 -2.56738 D61 2.28238 0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 0.00000 0.00000 0.00000 0.00000 -0.05826 D63 3.13134 0.00000 0.00000 0.00000 0.00000 3.13134 D64 -0.20466 0.00000 0.00000 0.00000 0.00000 -0.20466 D65 -0.02725 0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84013 0.00000 0.00000 -0.00000 -0.00000 -2.84013 D68 0.47926 0.00000 0.00000 0.00000 0.00000 0.47926 D69 0.49219 -0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47162 0.00000 0.00000 0.00000 0.00000 -2.47161 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69419 -0.00000 0.00000 -0.00000 -0.00000 2.69418 D73 2.77576 0.00000 0.00000 -0.00000 -0.00000 2.77576 D74 -0.25339 -0.00000 0.00000 0.00000 0.00000 -0.25339 D75 -0.06651 0.00000 0.00000 0.00008 0.00008 -0.06643 D76 3.05888 0.00000 0.00000 0.00007 0.00007 3.05895 D77 1.26681 0.00000 0.00000 0.00008 0.00008 1.26688 D78 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-0.00000 -0.00000 3.13579 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12460 0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000438 0.000006 NO RMS Displacement 0.000084 0.000004 NO Predicted change in Energy=-1.108822D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702909 5.253411 7.299997 2 9 0 -1.095068 8.018791 3.886672 3 9 0 3.921170 9.708282 4.018146 4 8 0 3.114589 5.637897 4.848971 5 1 0 3.291229 5.419318 3.912281 6 7 0 5.238974 7.464278 0.932061 7 7 0 4.373464 6.037468 2.444558 8 7 0 4.968074 7.082780 3.068138 9 7 0 2.058797 7.509270 8.470582 10 7 0 -0.511747 9.399510 15.388669 11 6 0 4.559857 6.315732 1.166680 12 6 0 5.473080 7.920339 2.151331 13 6 0 4.956317 7.167495 4.518548 14 6 0 3.554950 6.926140 5.049149 15 6 0 2.442648 8.032175 4.944398 16 6 0 1.083262 7.559972 4.602660 17 6 0 0.139103 8.436397 4.210772 18 6 0 0.379464 9.855997 4.369469 19 6 0 1.668227 10.259581 4.336119 20 6 0 2.682318 9.397537 4.456979 21 6 0 3.103895 7.548825 6.300885 22 6 0 2.323033 6.880675 7.361972 23 6 0 1.047599 5.474324 8.868871 24 6 0 1.335567 6.724868 9.341061 25 6 0 0.939870 7.282832 10.648888 26 6 0 0.403897 6.470873 11.656262 27 6 0 0.026686 7.010265 12.875430 28 6 0 0.187858 8.381329 13.106339 29 6 0 0.728824 9.202118 12.110841 30 6 0 1.100459 8.651708 10.894258 31 6 0 -0.199042 8.944599 14.368627 32 1 0 4.193040 5.666426 0.385203 33 1 0 5.989582 8.831726 2.412206 34 1 0 0.852065 6.506221 4.686109 35 1 0 -0.453302 10.488427 4.671840 36 1 0 3.744903 8.323830 6.708301 37 1 0 0.485889 4.683639 9.344134 38 1 0 0.287546 5.404393 11.498614 39 1 0 -0.386072 6.374509 13.650283 40 1 0 0.854250 10.263557 12.291985 41 1 0 1.519886 9.281020 10.118594 42 1 0 5.344821 8.140552 4.805502 43 1 0 5.602128 6.386908 4.928612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208338 0.000000 3 F 5.961301 5.294743 0.000000 4 O 2.854505 4.931114 4.231887 0.000000 5 H 3.745251 5.098776 4.336270 0.977940 0.000000 6 N 7.611984 7.011227 4.036841 4.815689 4.105762 7 N 5.596597 5.992510 4.019406 2.743287 1.925500 8 N 5.649471 6.189330 2.981909 2.948637 2.508285 9 N 2.566286 5.587370 5.303609 4.211033 5.163806 10 N 9.355290 11.599249 12.207984 11.763727 12.728394 11 C 6.848960 6.502072 4.477518 4.013418 3.154568 12 C 6.916319 6.794238 3.014989 4.248445 3.757196 13 C 4.688800 6.143552 2.788822 2.416777 2.489216 14 C 3.360714 4.916087 2.989548 1.376066 1.905919 15 C 3.717202 3.692478 2.419360 2.488609 2.934685 16 C 3.602751 2.338434 3.607023 2.807370 3.151847 17 C 4.703211 1.342615 3.994850 4.134297 4.373529 18 C 5.614562 2.404717 3.562152 5.050069 5.326492 19 C 5.817861 3.585936 2.341109 4.869798 5.122686 20 C 5.120134 4.061384 1.350515 3.804656 4.061243 21 C 2.868783 4.866269 3.246858 2.399961 3.205514 22 C 1.742523 5.005640 4.661606 2.913114 3.869540 23 C 1.714526 5.990629 7.050769 4.523141 5.441019 24 C 2.542846 6.110039 6.627180 4.952302 5.916141 25 C 3.989467 7.100012 7.664052 6.408920 7.374513 26 C 4.706027 8.062846 9.010708 7.374342 8.331368 27 C 6.081258 9.114451 10.044788 8.708764 9.670904 28 C 6.767042 9.315557 9.914317 9.180213 10.145695 29 C 6.299631 8.506691 8.714298 8.433878 9.385728 30 C 4.982980 7.370698 7.506909 7.048778 7.999739 31 C 8.198037 10.560841 11.166549 10.608406 11.573451 32 H 7.361095 6.764466 5.441396 4.592287 3.648919 33 H 7.420944 7.281976 2.761471 4.940035 4.601724 34 H 3.020907 2.591967 4.485395 2.428894 2.780232 35 H 6.241943 2.669729 4.491319 6.024024 6.347780 36 H 3.734611 5.610700 3.030629 3.326957 4.057060 37 H 2.446277 6.588365 8.087913 5.294068 6.157612 38 H 4.433332 8.166294 9.363978 7.229415 8.159337 39 H 6.778410 9.926452 11.065462 9.500543 10.452924 40 H 7.123323 8.915610 8.841422 9.050100 9.981230 41 H 4.919311 6.875177 6.569946 6.601844 7.521218 42 H 5.274620 6.506247 2.259312 3.352478 3.524230 43 H 4.702361 6.971450 3.832244 2.599079 2.703593 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181983 6.620940 6.150787 0.000000 10 N 15.678310 14.237928 13.681781 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410899 12 C 1.322655 2.200078 1.340549 7.194389 14.602507 13 C 3.609829 2.432717 1.452929 4.912332 12.370980 14 C 4.480619 2.871166 2.438413 3.779513 11.382497 15 C 4.923494 3.735787 3.286256 3.585351 10.939874 16 C 5.545484 4.219105 4.204073 3.989368 11.057393 17 C 6.140329 5.177275 5.143622 4.763483 11.238174 18 C 6.414899 5.851365 5.517203 5.014621 11.064602 19 C 5.670235 5.359342 4.752771 4.981018 11.298268 20 C 4.764350 4.266131 3.537182 4.479212 11.388761 21 C 5.778406 4.332120 3.760720 2.408605 9.954181 22 C 7.084283 5.394092 5.047187 1.301525 8.877407 23 C 9.193503 7.256053 7.183715 2.306980 7.768295 24 C 9.300247 7.567237 7.257600 1.376982 6.865846 25 C 10.626944 8.980619 8.586863 2.459327 5.390087 26 C 11.805648 10.039960 9.744846 3.737047 4.831788 27 C 13.039100 11.342129 10.982055 4.876593 3.509242 28 C 13.212411 11.691303 11.193845 5.074559 2.595220 29 C 12.178944 10.804417 10.209472 4.229190 3.510289 30 C 10.852773 9.431026 8.869506 2.845661 4.833026 31 C 14.570679 13.097429 12.564494 6.476492 1.159833 32 H 2.150652 2.100279 3.131275 8.562968 16.160907 33 H 2.150385 3.228120 2.128976 7.341927 14.525090 34 H 5.852839 4.200539 4.460021 4.096894 11.170313 35 H 7.452076 6.933216 6.600122 5.442101 10.772167 36 H 6.027937 4.878734 4.035733 2.571400 9.727535 37 H 10.054190 8.034316 8.076756 3.349824 7.731178 38 H 11.849549 9.953463 9.787607 4.091065 5.633148 39 H 13.949263 12.179288 11.880670 5.839039 3.491191 40 H 12.494384 11.279030 10.588684 4.862114 3.493133 41 H 10.075940 8.806496 8.150533 2.479006 5.649359 42 H 3.933459 3.307651 2.068636 4.962790 12.160912 43 H 4.155121 2.793250 2.085096 5.134242 12.484712 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056600 3.614555 1.517768 0.000000 15 C 4.658315 4.122772 2.692128 1.572102 0.000000 16 C 5.043887 5.040772 3.893799 2.590432 1.479084 17 C 5.771202 5.740986 4.991031 3.827762 2.451106 18 C 6.345629 5.883181 5.310165 4.373756 2.813112 19 C 5.827590 4.972148 4.517280 3.896148 2.435378 20 C 4.883517 3.909792 3.185585 2.686998 1.469433 21 C 5.477262 4.792688 2.598771 1.469023 1.584592 22 C 6.610914 6.176931 3.886067 2.620847 2.680471 23 C 8.506919 8.407926 6.088532 4.794252 4.887765 24 C 8.796814 8.380953 6.046684 4.835977 4.718614 25 C 10.195678 9.652196 7.329818 6.190553 5.946517 26 C 11.283945 10.869282 8.494515 7.334191 7.186327 27 C 12.574849 12.062244 9.703786 8.585242 8.353588 28 C 12.881635 12.172029 9.897564 8.852864 8.474861 29 C 11.949171 11.105979 8.924927 7.939431 7.460822 30 C 10.585367 9.802729 7.597383 6.570192 6.130753 31 C 14.277586 13.508679 11.258770 10.247893 9.829910 32 H 1.080214 3.136533 4.463221 4.873031 5.426500 33 H 3.150503 1.079563 2.876452 4.063516 4.430804 34 H 5.115700 5.456978 4.160559 2.759297 2.219280 35 H 7.404680 6.933256 6.349494 5.375718 3.807097 36 H 5.950308 4.890335 2.756748 2.177707 2.211851 37 H 9.280716 9.331919 7.031397 5.735402 5.865089 38 H 11.217488 10.981414 8.580634 7.388318 7.382916 39 H 13.427808 12.997891 10.609362 9.477102 9.302793 40 H 12.372924 11.386708 9.318738 8.419668 7.841499 41 H 9.908134 8.997582 6.901925 5.948632 5.402167 42 H 4.145740 2.666378 1.086333 2.176649 2.907516 43 H 3.904296 3.175115 1.092950 2.120433 3.562228 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448524 0.000000 19 C 2.775088 2.382840 1.350889 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639517 3.734480 4.059056 3.642752 2.644891 22 C 3.100367 4.137617 4.645974 4.582745 3.860397 23 C 4.748869 5.594383 6.315860 6.620400 6.126067 24 C 4.818039 5.539017 5.952716 6.136309 5.728102 25 C 6.054275 6.589482 6.809283 7.017306 6.771103 26 C 7.169448 7.705110 8.034739 8.338905 8.098534 27 C 8.358065 8.781957 8.976303 9.282916 9.144493 28 C 8.590049 8.895871 8.862521 9.090439 9.059053 29 C 7.693832 7.958969 7.776790 7.902342 7.901641 30 C 6.385640 6.755705 6.674056 6.776194 6.670615 31 C 9.946638 10.176179 10.057260 10.289173 10.331900 32 H 5.571641 6.224317 6.926055 6.563650 5.725630 33 H 5.521542 6.133451 6.029381 4.941085 3.929279 34 H 1.082038 2.111833 3.397736 3.856983 3.429582 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478726 4.387723 4.375369 3.699589 2.711159 37 H 5.577788 6.368269 7.177180 7.587440 7.136485 38 H 7.268691 7.894791 8.405352 8.762446 8.441845 39 H 9.242497 9.676340 9.941848 10.298912 10.152367 40 H 8.153989 8.316005 7.947188 7.997398 8.091918 41 H 5.794668 6.125545 5.889279 5.866566 5.780892 42 H 4.305706 5.247926 5.271399 4.269420 2.964861 43 H 4.680008 5.878804 6.294715 5.551957 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864040 3.588688 2.539836 1.475911 0.000000 26 C 6.093607 4.721435 3.029358 2.508522 1.400482 27 C 7.279004 5.973961 4.410656 3.779733 2.421918 28 C 7.450540 6.309413 5.210179 4.270647 2.794868 29 C 6.490758 5.521083 4.950599 3.765181 2.421881 30 C 5.131198 4.136217 3.768389 2.486043 1.399935 31 C 8.828706 7.727474 6.621498 5.706019 4.230254 32 H 6.302774 7.324387 9.050046 9.460066 10.887567 33 H 5.009476 6.461453 8.796810 8.608585 9.784764 34 H 2.960618 3.076395 4.312603 4.685099 6.013781 35 H 4.893741 5.287790 6.708875 6.258279 6.924007 36 H 1.085133 2.128778 4.479196 3.910627 4.947738 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288624 4.840911 2.738269 2.738072 2.162428 39 H 8.220252 6.865735 5.072243 4.653622 3.404636 40 H 6.951543 6.156804 5.889978 4.632703 3.404676 41 H 4.481572 3.742414 4.034327 2.678142 2.147181 42 H 2.758272 4.153797 6.487361 6.216878 7.367797 43 H 3.078044 4.113091 6.091157 6.147151 7.433767 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435387 2.454557 3.720984 32 H 11.918118 13.235187 13.610272 12.727628 11.354128 33 H 11.055591 12.180021 12.174866 11.039760 9.791892 34 H 6.984636 8.246228 8.652022 7.899981 6.573122 35 H 8.102944 8.923390 8.717324 7.641384 6.671297 36 H 6.251248 7.320114 7.320572 6.249445 4.962139 37 H 2.923502 4.253716 5.283552 5.303804 4.304202 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145007 1.083332 42 H 8.610080 9.730562 9.775282 8.706453 7.439681 43 H 8.502349 9.727591 10.008360 9.124633 7.809180 31 32 33 34 35 31 C 0.000000 32 H 15.019087 0.000000 33 H 13.463574 4.165985 0.000000 34 H 10.040003 5.510460 6.080517 0.000000 35 H 9.822206 7.950815 7.025764 4.190722 0.000000 36 H 8.638325 6.873442 4.873703 3.970073 5.143693 37 H 6.623476 9.745321 9.774911 5.015285 7.510524 38 H 4.583318 11.782591 11.261556 6.924083 8.544068 39 H 2.675138 14.051050 13.152235 9.050235 9.876300 40 H 2.676101 13.192900 11.226389 8.483332 7.734783 41 H 4.596811 10.721472 8.920116 6.136561 5.917637 42 H 11.083062 5.194896 2.573190 4.782275 6.256885 43 H 11.371422 4.811153 3.529810 4.757746 7.318239 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589653 2.280485 0.000000 39 H 8.309990 4.707683 2.454499 0.000000 40 H 6.579965 6.321471 4.956013 4.302101 0.000000 41 H 4.182943 4.775442 4.295504 4.955130 2.476303 42 H 2.492784 7.493907 8.823851 10.686075 8.984420 43 H 3.219976 6.969495 8.507352 10.579520 9.580711 41 42 43 41 H 0.000000 42 H 6.645280 0.000000 43 H 7.209473 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251303 0.0642734 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1514360911 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1173102958 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000005 0.000020 -0.000011 Rot= 1.000000 -0.000000 0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1779. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2022 1937. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2253 2162. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001680 -0.000000263 0.000000138 2 9 -0.000000121 -0.000002559 -0.000000182 3 9 -0.000001417 0.000001062 -0.000000107 4 8 0.000001448 0.000000535 0.000000115 5 1 0.000001751 0.000000690 0.000000290 6 7 0.000000473 0.000001816 0.000000222 7 7 0.000001289 0.000001319 0.000000249 8 7 0.000000639 0.000001785 0.000000181 9 7 0.000000129 0.000000072 0.000000072 10 7 -0.000001800 -0.000001339 -0.000000159 11 6 0.000001257 0.000001435 0.000000118 12 6 -0.000000061 0.000002218 0.000000037 13 6 0.000000499 0.000001890 0.000000194 14 6 0.000000768 0.000001060 0.000000210 15 6 -0.000000281 -0.000000175 -0.000000095 16 6 0.000000170 -0.000000946 -0.000000089 17 6 -0.000000548 -0.000001683 -0.000000188 18 6 -0.000001597 -0.000001401 -0.000000289 19 6 -0.000001909 -0.000000542 -0.000000210 20 6 -0.000001034 0.000000225 0.000000084 21 6 -0.000000098 0.000000745 0.000000035 22 6 0.000000558 0.000000116 0.000000004 23 6 0.000001335 -0.000000760 0.000000101 24 6 0.000000527 -0.000000483 -0.000000018 25 6 0.000000003 -0.000000691 -0.000000080 26 6 0.000000529 -0.000001046 0.000000097 27 6 0.000000062 -0.000001160 -0.000000056 28 6 -0.000000925 -0.000000927 -0.000000040 29 6 -0.000001444 -0.000000747 -0.000000111 30 6 -0.000000990 -0.000000353 -0.000000071 31 6 -0.000001281 -0.000001461 -0.000000596 32 1 0.000001750 0.000001062 0.000000276 33 1 -0.000000659 0.000002432 0.000000116 34 1 0.000000933 -0.000001104 -0.000000006 35 1 -0.000002002 -0.000002111 -0.000000307 36 1 -0.000000564 0.000001124 0.000000019 37 1 0.000002018 -0.000001050 0.000000094 38 1 0.000001329 -0.000001049 0.000000034 39 1 0.000000530 -0.000001417 -0.000000116 40 1 -0.000002204 -0.000000637 -0.000000258 41 1 -0.000001384 -0.000000272 -0.000000104 42 1 -0.000000268 0.000002154 0.000000141 43 1 0.000000909 0.000002435 0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002559 RMS 0.000001009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000061 Search for a local minimum. Step number 106 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 106 DE= 2.18D-11 DEPred=-1.11D-10 R=-1.97D-01 Trust test=-1.97D-01 RLast= 2.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 Eigenvalues --- 0.00169 0.00197 0.00313 0.00930 0.01109 Eigenvalues --- 0.01248 0.01544 0.01568 0.01595 0.01812 Eigenvalues --- 0.01878 0.01969 0.01993 0.02065 0.02098 Eigenvalues --- 0.02118 0.02151 0.02155 0.02163 0.02199 Eigenvalues --- 0.02213 0.02228 0.02238 0.02260 0.02386 Eigenvalues --- 0.02457 0.02544 0.02561 0.02600 0.02802 Eigenvalues --- 0.02915 0.03401 0.05078 0.05349 0.05554 Eigenvalues --- 0.05770 0.06059 0.06553 0.07014 0.07357 Eigenvalues --- 0.07685 0.08275 0.09189 0.10228 0.12281 Eigenvalues --- 0.13087 0.14948 0.15750 0.15866 0.15963 Eigenvalues --- 0.16000 0.16003 0.16010 0.16038 0.16125 Eigenvalues --- 0.16827 0.17872 0.19568 0.20445 0.20894 Eigenvalues --- 0.22002 0.22525 0.22819 0.22946 0.23813 Eigenvalues --- 0.23999 0.24438 0.24613 0.24819 0.25004 Eigenvalues --- 0.25062 0.25444 0.25817 0.26029 0.27977 Eigenvalues --- 0.29222 0.30033 0.30536 0.30805 0.32301 Eigenvalues --- 0.33186 0.33988 0.34406 0.34769 0.34945 Eigenvalues --- 0.35065 0.35191 0.35272 0.35342 0.35406 Eigenvalues --- 0.35421 0.35455 0.35606 0.35665 0.35782 Eigenvalues --- 0.36001 0.36195 0.36793 0.40804 0.41720 Eigenvalues --- 0.42457 0.42577 0.43920 0.45831 0.46641 Eigenvalues --- 0.46775 0.47939 0.48471 0.49154 0.50631 Eigenvalues --- 0.50922 0.51360 0.52336 0.52862 0.53179 Eigenvalues --- 0.55001 0.56229 0.56925 0.58473 0.61147 Eigenvalues --- 0.64802 0.68413 1.28497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-7.17532390D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.69369 0.30631 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 0.00000 -0.00000 3.29289 R2 3.23998 0.00000 -0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 -0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56015 -0.00000 -0.00000 0.00000 -0.00000 2.56015 R8 2.49946 -0.00000 -0.00000 0.00000 -0.00000 2.49946 R9 2.55993 0.00000 -0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 -0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 -0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 -0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 -0.00000 0.00000 -0.00000 2.86817 R19 2.05287 -0.00000 -0.00000 0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 -0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 0.00000 -0.00000 0.00000 0.00000 2.79506 R24 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 -0.00000 0.00000 -0.00000 0.00000 2.99444 R26 2.54457 0.00000 0.00000 -0.00000 -0.00000 2.54457 R27 2.04476 -0.00000 -0.00000 0.00000 -0.00000 2.04476 R28 2.73731 -0.00000 -0.00000 0.00000 0.00000 2.73732 R29 2.55281 0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 0.00000 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-0.00000 0.00000 -0.00000 0.02164 D91 0.00882 0.00000 -0.00000 0.00000 -0.00000 0.00882 D92 -3.12035 -0.00000 -0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 0.00000 -0.00000 0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 -0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 0.00000 0.00000 0.00000 0.00000 3.12459 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 0.00000 -0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 -0.00000 0.00000 -0.00419 D105 0.00326 0.00000 -0.00000 0.00000 0.00000 0.00326 D106 -3.14004 0.00000 -0.00000 0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 0.00000 -0.00000 0.00155 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 0.000025 0.000004 NO Predicted change in Energy=-2.799737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702881 5.253425 7.299987 2 9 0 -1.095072 8.018762 3.886641 3 9 0 3.921152 9.708285 4.018132 4 8 0 3.114596 5.637900 4.848978 5 1 0 3.291240 5.419319 3.912290 6 7 0 5.238995 7.464276 0.932071 7 7 0 4.373474 6.037473 2.444569 8 7 0 4.968081 7.082788 3.068148 9 7 0 2.058792 7.509275 8.470583 10 7 0 -0.511710 9.399500 15.388689 11 6 0 4.559876 6.315732 1.166691 12 6 0 5.473093 7.920342 2.151340 13 6 0 4.956316 7.167508 4.518557 14 6 0 3.554947 6.926147 5.049152 15 6 0 2.442638 8.032172 4.944387 16 6 0 1.083258 7.559959 4.602641 17 6 0 0.139095 8.436377 4.210748 18 6 0 0.379445 9.855979 4.369445 19 6 0 1.668204 10.259570 4.336101 20 6 0 2.682302 9.397535 4.456966 21 6 0 3.103879 7.548835 6.300882 22 6 0 2.323018 6.880684 7.361969 23 6 0 1.047577 5.474336 8.868864 24 6 0 1.335558 6.724875 9.341060 25 6 0 0.939870 7.282835 10.648891 26 6 0 0.403873 6.470878 11.656256 27 6 0 0.026672 7.010267 12.875427 28 6 0 0.187878 8.381325 13.106352 29 6 0 0.728867 9.202111 12.110864 30 6 0 1.100492 8.651704 10.894277 31 6 0 -0.199013 8.944591 14.368644 32 1 0 4.193063 5.666422 0.385214 33 1 0 5.989595 8.831729 2.412215 34 1 0 0.852068 6.506206 4.686088 35 1 0 -0.453327 10.488403 4.671813 36 1 0 3.744879 8.323848 6.708298 37 1 0 0.485863 4.683653 9.344124 38 1 0 0.287494 5.404404 11.498596 39 1 0 -0.386106 6.374513 13.650273 40 1 0 0.854319 10.263545 12.292020 41 1 0 1.519937 9.281014 10.118621 42 1 0 5.344813 8.140569 4.805510 43 1 0 5.602129 6.386927 4.928629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208316 0.000000 3 F 5.961298 5.294741 0.000000 4 O 2.854506 4.931115 4.231887 0.000000 5 H 3.745250 5.098773 4.336268 0.977940 0.000000 6 N 7.611986 7.011230 4.036838 4.815692 4.105765 7 N 5.596596 5.992502 4.019398 2.743286 1.925500 8 N 5.649475 6.189330 2.981907 2.948638 2.508287 9 N 2.566286 5.587393 5.303617 4.211032 5.163805 10 N 9.355290 11.599304 12.207996 11.763725 12.728394 11 C 6.848959 6.502067 4.477510 4.013419 3.154570 12 C 6.916322 6.794244 3.014991 4.248447 3.757199 13 C 4.688807 6.143553 2.788824 2.416777 2.489218 14 C 3.360715 4.916088 2.989549 1.376066 1.905919 15 C 3.717193 3.692479 2.419361 2.488608 2.934681 16 C 3.602736 2.338434 3.607021 2.807370 3.151842 17 C 4.703191 1.342615 3.994848 4.134298 4.373526 18 C 5.614541 2.404717 3.562152 5.050069 5.326490 19 C 5.817844 3.585935 2.341109 4.869797 5.122684 20 C 5.120125 4.061384 1.350515 3.804655 4.061241 21 C 2.868783 4.866269 3.246861 2.399960 3.205513 22 C 1.742523 5.005643 4.661609 2.913113 3.869538 23 C 1.714526 5.990625 7.050770 4.523141 5.441018 24 C 2.542846 6.110056 6.627186 4.952301 5.916140 25 C 3.989467 7.100043 7.664060 6.408918 7.374512 26 C 4.706027 8.062859 9.010715 7.374341 8.331367 27 C 6.081258 9.114475 10.044797 8.708763 9.670902 28 C 6.767043 9.315605 9.914328 9.180211 10.145694 29 C 6.299632 8.506757 8.714311 8.433877 9.385728 30 C 4.982980 7.370758 7.506920 7.048778 7.999740 31 C 8.198037 10.560893 11.166561 10.608404 11.573450 32 H 7.361091 6.764456 5.441386 4.592287 3.648919 33 H 7.420950 7.281989 2.761481 4.940039 4.601727 34 H 3.020896 2.591967 4.485393 2.428893 2.780224 35 H 6.241917 2.669730 4.491319 6.024022 6.347777 36 H 3.734615 5.610699 3.030632 3.326957 4.057060 37 H 2.446277 6.588356 8.087913 5.294069 6.157611 38 H 4.433331 8.166285 9.363984 7.229415 8.159335 39 H 6.778409 9.926464 11.065471 9.500542 10.452922 40 H 7.123324 8.915692 8.841436 9.050099 9.981231 41 H 4.919313 6.875255 6.569958 6.601844 7.521220 42 H 5.274627 6.506249 2.259316 3.352478 3.524231 43 H 4.702372 6.971451 3.832246 2.599078 2.703594 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181986 6.620937 6.150786 0.000000 10 N 15.678313 14.237925 13.681776 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410900 12 C 1.322655 2.200078 1.340549 7.194391 14.602506 13 C 3.609829 2.432717 1.452929 4.912327 12.370969 14 C 4.480620 2.871164 2.438413 3.779512 11.382496 15 C 4.923495 3.735779 3.286255 3.585362 10.939890 16 C 5.545484 4.219095 4.204071 3.989388 11.057426 17 C 6.140333 5.177267 5.143622 4.763502 11.238217 18 C 6.414905 5.851359 5.517205 5.014636 11.064641 19 C 5.670241 5.359336 4.752772 4.981027 11.298294 20 C 4.764352 4.266124 3.537182 4.479221 11.388779 21 C 5.778408 4.332117 3.760720 2.408605 9.954179 22 C 7.084285 5.394089 5.047187 1.301525 8.877407 23 C 9.193505 7.256052 7.183716 2.306980 7.768295 24 C 9.300249 7.567235 7.257600 1.376982 6.865846 25 C 10.626947 8.980617 8.586861 2.459327 5.390087 26 C 11.805651 10.039958 9.744846 3.737049 4.831788 27 C 13.039103 11.342126 10.982054 4.876594 3.509242 28 C 13.212414 11.691300 11.193842 5.074559 2.595220 29 C 12.178947 10.804414 10.209466 4.229189 3.510289 30 C 10.852776 9.431023 8.869501 2.845659 4.833025 31 C 14.570682 13.097425 12.564489 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562968 16.160910 33 H 2.150385 3.228120 2.128975 7.341930 14.525089 34 H 5.852835 4.200526 4.460016 4.096918 11.170349 35 H 7.452084 6.933210 6.600124 5.442114 10.772211 36 H 6.027939 4.878732 4.035734 2.571394 9.727526 37 H 10.054192 8.034315 8.076757 3.349824 7.731180 38 H 11.849552 9.953462 9.787610 4.091068 5.633148 39 H 13.949265 12.179286 11.880671 5.839040 3.491191 40 H 12.494388 11.279026 10.588676 4.862112 3.493132 41 H 10.075943 8.806492 8.150525 2.479002 5.649358 42 H 3.933459 3.307651 2.068636 4.962784 12.160898 43 H 4.155120 2.793253 2.085096 5.134233 12.484690 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056598 3.614557 1.517768 0.000000 15 C 4.658310 4.122775 2.692128 1.572101 0.000000 16 C 5.043880 5.040774 3.893799 2.590433 1.479085 17 C 5.771197 5.740992 4.991032 3.827763 2.451106 18 C 6.345627 5.883191 5.310166 4.373756 2.813112 19 C 5.827588 4.972157 4.517280 3.896146 2.435377 20 C 4.883513 3.909798 3.185585 2.686997 1.469433 21 C 5.477261 4.792691 2.598772 1.469024 1.584592 22 C 6.610913 6.176934 3.886067 2.620847 2.680473 23 C 8.506919 8.407929 6.088534 4.794253 4.887764 24 C 8.796814 8.380955 6.046681 4.835977 4.718621 25 C 10.195679 9.652197 7.329812 6.190553 5.946527 26 C 11.283945 10.869285 8.494515 7.334191 7.186333 27 C 12.574849 12.062246 9.703783 8.585243 8.353597 28 C 12.881636 12.172029 9.897554 8.852863 8.474876 29 C 11.949173 11.105977 8.924913 7.939429 7.460842 30 C 10.585369 9.802728 7.597369 6.570189 6.130772 31 C 14.277587 13.508678 11.258759 10.247891 9.829926 32 H 1.080214 3.136533 4.463221 4.873029 5.426493 33 H 3.150503 1.079563 2.876452 4.063520 4.430812 34 H 5.115689 5.456977 4.160558 2.759298 2.219280 35 H 7.404679 6.933266 6.349494 5.375716 3.807096 36 H 5.950307 4.890338 2.756749 2.177707 2.211851 37 H 9.280716 9.331922 7.031400 5.735403 5.865086 38 H 11.217487 10.981419 8.580639 7.388320 7.382917 39 H 13.427807 12.997894 10.609361 9.477103 9.302799 40 H 12.372927 11.386705 9.318720 8.419664 7.841523 41 H 9.908137 8.997579 6.901907 5.948629 5.402192 42 H 4.145740 2.666378 1.086333 2.176649 2.907517 43 H 3.904297 3.175113 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775087 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336453 0.000000 21 C 2.639518 3.734479 4.059052 3.642748 2.644890 22 C 3.100373 4.137619 4.645972 4.582742 3.860397 23 C 4.748869 5.594378 6.315851 6.620392 6.126064 24 C 4.818053 5.539031 5.952724 6.136313 5.728107 25 C 6.054297 6.589506 6.809303 7.017318 6.771113 26 C 7.169459 7.705121 8.034745 8.338908 8.098539 27 C 8.358082 8.781976 8.976317 9.282925 9.144502 28 C 8.590079 8.895909 8.862554 9.090461 9.059069 29 C 7.693873 7.959022 7.776839 7.902375 7.901662 30 C 6.385679 6.755754 6.674101 6.776223 6.670634 31 C 9.946670 10.176220 10.057297 10.289198 10.331917 32 H 5.571630 6.224308 6.926050 6.563644 5.725623 33 H 5.521550 6.133464 6.029397 4.941102 3.929291 34 H 1.082038 2.111833 3.397737 3.856982 3.429582 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478728 4.387721 4.375364 3.699583 2.711157 37 H 5.577785 6.368260 7.177167 7.587429 7.136480 38 H 7.268690 7.894784 8.405342 8.762439 8.441845 39 H 9.242508 9.676350 9.941853 10.298915 10.152373 40 H 8.154038 8.316071 7.947252 7.997441 8.091944 41 H 5.794718 6.125610 5.889341 5.866608 5.780918 42 H 4.305708 5.247928 5.271401 4.269422 2.964863 43 H 4.680008 5.878804 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093608 4.721437 3.029357 2.508522 1.400482 27 C 7.279005 5.973962 4.410655 3.779733 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490755 5.521082 4.950601 3.765181 2.421881 30 C 5.131195 4.136216 3.768391 2.486044 1.399935 31 C 8.828705 7.727474 6.621498 5.706019 4.230254 32 H 6.302771 7.324385 9.050044 9.460065 10.887568 33 H 5.009482 6.461457 8.796815 8.608589 9.784766 34 H 2.960623 3.076405 4.312609 4.685119 6.013808 35 H 4.893735 5.287785 6.708861 6.258284 6.924026 36 H 1.085133 2.128777 4.479196 3.910624 4.947733 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288628 4.840914 2.738267 2.738073 2.162428 39 H 8.220254 6.865736 5.072242 4.653622 3.404636 40 H 6.951540 6.156803 5.889980 4.632703 3.404676 41 H 4.481568 3.742413 4.034330 2.678142 2.147181 42 H 2.758273 4.153797 6.487363 6.216875 7.367791 43 H 3.078045 4.113090 6.091159 6.147145 7.433755 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918117 13.235187 13.610274 12.727632 11.354132 33 H 11.055596 12.180025 12.174866 11.039758 9.791891 34 H 6.984652 8.246250 8.652056 7.900024 6.573164 35 H 8.102946 8.923403 8.717360 7.641440 6.671347 36 H 6.251248 7.320112 7.320564 6.249432 4.962126 37 H 2.923500 4.253715 5.283553 5.303807 4.304205 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610080 9.730559 9.775271 8.706436 7.439664 43 H 8.502346 9.727584 10.008342 9.124607 7.809156 31 32 33 34 35 31 C 0.000000 32 H 15.019089 0.000000 33 H 13.463574 4.165985 0.000000 34 H 10.040039 5.510445 6.080522 0.000000 35 H 9.822248 7.950810 7.025781 4.190722 0.000000 36 H 8.638316 6.873440 4.873708 3.970076 5.143686 37 H 6.623477 9.745319 9.774916 5.015287 7.510506 38 H 4.583317 11.782588 11.261565 6.924086 8.544052 39 H 2.675138 14.051049 13.152240 9.050250 9.876302 40 H 2.676101 13.192906 11.226384 8.483383 7.734859 41 H 4.596811 10.721478 8.920112 6.136613 5.917708 42 H 11.083050 5.194896 2.573191 4.782276 6.256887 43 H 11.371402 4.811155 3.529806 4.757745 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589659 2.280478 0.000000 39 H 8.309991 4.707680 2.454499 0.000000 40 H 6.579947 6.321475 4.956013 4.302101 0.000000 41 H 4.182922 4.775446 4.295504 4.955130 2.476303 42 H 2.492786 7.493910 8.823858 10.686076 8.984397 43 H 3.219979 6.969500 8.507359 10.579517 9.580678 41 42 43 41 H 0.000000 42 H 6.645257 0.000000 43 H 7.209442 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251297 0.0642732 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1510606962 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1169349091 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000003 -0.000009 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3337 1233. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3252 241. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001732 -0.000000327 0.000000129 2 9 -0.000000130 -0.000002582 -0.000000202 3 9 -0.000001425 0.000001088 -0.000000014 4 8 0.000001512 0.000000529 0.000000212 5 1 0.000001754 0.000000647 0.000000189 6 7 0.000000381 0.000001840 0.000000243 7 7 0.000001356 0.000001293 0.000000222 8 7 0.000000610 0.000001830 0.000000193 9 7 -0.000000080 0.000000006 -0.000000027 10 7 -0.000001772 -0.000001422 -0.000000315 11 6 0.000001249 0.000001426 0.000000151 12 6 -0.000000003 0.000002128 0.000000090 13 6 0.000000459 0.000001862 0.000000163 14 6 0.000000669 0.000000926 0.000000113 15 6 -0.000000240 0.000000097 -0.000000054 16 6 0.000000092 -0.000000938 -0.000000072 17 6 -0.000000489 -0.000001651 -0.000000132 18 6 -0.000001480 -0.000001514 -0.000000200 19 6 -0.000001789 -0.000000580 -0.000000185 20 6 -0.000001241 0.000000282 -0.000000179 21 6 0.000000020 0.000000639 0.000000064 22 6 0.000000503 0.000000154 0.000000105 23 6 0.000001440 -0.000000698 0.000000092 24 6 0.000000545 -0.000000402 0.000000001 25 6 0.000000025 -0.000000648 -0.000000047 26 6 0.000000586 -0.000000978 -0.000000027 27 6 0.000000107 -0.000001296 -0.000000086 28 6 -0.000000892 -0.000001085 -0.000000224 29 6 -0.000001428 -0.000000649 -0.000000299 30 6 -0.000000995 -0.000000522 -0.000000137 31 6 -0.000001441 -0.000001161 -0.000000009 32 1 0.000001749 0.000001065 0.000000248 33 1 -0.000000671 0.000002505 0.000000125 34 1 0.000000912 -0.000001123 0.000000015 35 1 -0.000002030 -0.000002055 -0.000000343 36 1 -0.000000531 0.000001143 0.000000022 37 1 0.000002010 -0.000001077 0.000000108 38 1 0.000001398 -0.000001079 0.000000064 39 1 0.000000561 -0.000001431 -0.000000032 40 1 -0.000002282 -0.000000582 -0.000000243 41 1 -0.000001439 -0.000000263 -0.000000133 42 1 -0.000000292 0.000002206 0.000000136 43 1 0.000000978 0.000002396 0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002582 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000041 Search for a local minimum. Step number 107 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 107 DE= -1.50D-11 DEPred=-2.80D-11 R= 5.36D-01 Trust test= 5.36D-01 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 Eigenvalues --- 0.00182 0.00267 0.00319 0.00933 0.01109 Eigenvalues --- 0.01251 0.01545 0.01560 0.01590 0.01813 Eigenvalues --- 0.01879 0.01961 0.01980 0.02063 0.02098 Eigenvalues --- 0.02120 0.02147 0.02154 0.02163 0.02199 Eigenvalues --- 0.02213 0.02228 0.02239 0.02256 0.02386 Eigenvalues --- 0.02459 0.02547 0.02572 0.02600 0.02789 Eigenvalues --- 0.02919 0.03400 0.05030 0.05356 0.05513 Eigenvalues --- 0.05735 0.05981 0.06538 0.06867 0.07350 Eigenvalues --- 0.07660 0.08281 0.09172 0.10229 0.12269 Eigenvalues --- 0.13082 0.14756 0.15779 0.15865 0.15956 Eigenvalues --- 0.16000 0.16003 0.16010 0.16029 0.16126 Eigenvalues --- 0.16783 0.17817 0.19579 0.20470 0.20887 Eigenvalues --- 0.22008 0.22442 0.22819 0.22955 0.23842 Eigenvalues --- 0.23996 0.24433 0.24586 0.24793 0.25005 Eigenvalues --- 0.25057 0.25417 0.25837 0.26029 0.27969 Eigenvalues --- 0.29215 0.29784 0.30434 0.30741 0.32295 Eigenvalues --- 0.33228 0.34112 0.34376 0.34756 0.34957 Eigenvalues --- 0.35061 0.35184 0.35271 0.35342 0.35415 Eigenvalues --- 0.35424 0.35462 0.35614 0.35688 0.35783 Eigenvalues --- 0.36000 0.36218 0.36953 0.40705 0.41706 Eigenvalues --- 0.42449 0.42564 0.44072 0.45836 0.46632 Eigenvalues --- 0.46755 0.47877 0.48352 0.49110 0.50521 Eigenvalues --- 0.50870 0.51336 0.52293 0.52856 0.53300 Eigenvalues --- 0.54953 0.56254 0.56930 0.58455 0.61141 Eigenvalues --- 0.64826 0.68610 1.28514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-3.87899363D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82421535D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56015 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 -0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79148 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 -0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 -0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 -0.00000 1.55394 A2 1.86583 -0.00000 0.00000 0.00000 0.00000 1.86584 A3 1.79405 0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 -0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 -0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 -0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 -0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 -0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 -0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 -0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00703 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 -0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 -0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 0.00000 0.00000 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0.00000 0.00003 0.00003 -1.89090 D79 -2.68231 0.00000 0.00000 0.00004 0.00004 -2.68228 D80 0.44308 0.00000 0.00000 0.00003 0.00003 0.44311 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D83 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12162 D84 0.00999 0.00000 0.00000 0.00000 0.00000 0.00999 D85 -2.95342 0.00000 0.00000 0.00002 0.00002 -2.95340 D86 0.18858 0.00000 0.00000 0.00002 0.00002 0.18860 D87 0.19857 0.00000 0.00000 0.00003 0.00003 0.19859 D88 -2.94262 0.00000 0.00000 0.00003 0.00003 -2.94260 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02164 0.00000 0.00000 0.00000 0.00000 0.02164 D91 0.00882 -0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12035 0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13578 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12459 0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.782977D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702931 5.253402 7.300004 2 9 0 -1.095072 8.018807 3.886710 3 9 0 3.921172 9.708276 4.018132 4 8 0 3.114588 5.637895 4.848967 5 1 0 3.291221 5.419320 3.912275 6 7 0 5.238975 7.464275 0.932053 7 7 0 4.373446 6.037474 2.444549 8 7 0 4.968071 7.082777 3.068130 9 7 0 2.058803 7.509268 8.470581 10 7 0 -0.511780 9.399519 15.388650 11 6 0 4.559842 6.315738 1.166671 12 6 0 5.473087 7.920331 2.151324 13 6 0 4.956319 7.167489 4.518540 14 6 0 3.554953 6.926136 5.049146 15 6 0 2.442654 8.032174 4.944403 16 6 0 1.083264 7.559977 4.602674 17 6 0 0.139104 8.436407 4.210800 18 6 0 0.379472 9.856006 4.369500 19 6 0 1.668235 10.259583 4.336138 20 6 0 2.682326 9.397536 4.456983 21 6 0 3.103906 7.548820 6.300885 22 6 0 2.323045 6.880671 7.361974 23 6 0 1.047617 5.474317 8.868876 24 6 0 1.335576 6.724865 9.341061 25 6 0 0.939871 7.282831 10.648885 26 6 0 0.403908 6.470871 11.656264 27 6 0 0.026690 7.010265 12.875427 28 6 0 0.187843 8.381333 13.106329 29 6 0 0.728798 9.202123 12.110826 30 6 0 1.100442 8.651711 10.894247 31 6 0 -0.199067 8.944606 14.368612 32 1 0 4.193016 5.666438 0.385193 33 1 0 5.989602 8.831710 2.412200 34 1 0 0.852064 6.506227 4.686122 35 1 0 -0.453288 10.488438 4.671885 36 1 0 3.744919 8.323822 6.708301 37 1 0 0.485911 4.683631 9.344140 38 1 0 0.287573 5.404389 11.498622 39 1 0 -0.386061 6.374508 13.650285 40 1 0 0.854210 10.263565 12.291963 41 1 0 1.519861 9.281024 10.118579 42 1 0 5.344826 8.140545 4.805495 43 1 0 5.602129 6.386900 4.928601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208345 0.000000 3 F 5.961306 5.294741 0.000000 4 O 2.854504 4.931117 4.231886 0.000000 5 H 3.745250 5.098780 4.336264 0.977940 0.000000 6 N 7.611988 7.011252 4.036834 4.815693 4.105766 7 N 5.596594 5.992512 4.019391 2.743286 1.925499 8 N 5.649470 6.189340 2.981903 2.948638 2.508286 9 N 2.566286 5.587346 5.303617 4.211033 5.163805 10 N 9.355289 11.599191 12.207992 11.763727 12.728393 11 C 6.848961 6.502085 4.477504 4.013419 3.154570 12 C 6.916321 6.794261 3.014990 4.248448 3.757200 13 C 4.688795 6.143556 2.788823 2.416777 2.489218 14 C 3.360712 4.916088 2.989550 1.376066 1.905919 15 C 3.717206 3.692479 2.419361 2.488609 2.934683 16 C 3.602758 2.338434 3.607021 2.807372 3.151847 17 C 4.703218 1.342615 3.994848 4.134299 4.373531 18 C 5.614567 2.404717 3.562152 5.050070 5.326492 19 C 5.817865 3.585935 2.341109 4.869797 5.122684 20 C 5.120140 4.061384 1.350515 3.804655 4.061240 21 C 2.868782 4.866266 3.246865 2.399962 3.205514 22 C 1.742523 5.005631 4.661613 2.913114 3.869539 23 C 1.714526 5.990619 7.050775 4.523140 5.441017 24 C 2.542846 6.110015 6.627187 4.952302 5.916140 25 C 3.989467 7.099976 7.664060 6.408920 7.374512 26 C 4.706027 8.062817 9.010715 7.374342 8.331368 27 C 6.081258 9.114414 10.044796 8.708764 9.670903 28 C 6.767042 9.315507 9.914325 9.180213 10.145694 29 C 6.299631 8.506634 8.714306 8.433879 9.385726 30 C 4.982980 7.370646 7.506917 7.048779 7.999737 31 C 8.198037 10.560786 11.166557 10.608407 11.573450 32 H 7.361096 6.764477 5.441379 4.592287 3.648919 33 H 7.420948 7.282005 2.761483 4.940040 4.601727 34 H 3.020915 2.591968 4.485393 2.428895 2.780232 35 H 6.241946 2.669731 4.491319 6.024023 6.347780 36 H 3.734609 5.610697 3.030641 3.326957 4.057060 37 H 2.446277 6.588357 8.087919 5.294067 6.157610 38 H 4.433332 8.166278 9.363985 7.229415 8.159337 39 H 6.778409 9.926419 11.065470 9.500544 10.452924 40 H 7.123323 8.915544 8.841430 9.050101 9.981228 41 H 4.919311 6.875119 6.569954 6.601845 7.521216 42 H 5.274615 6.506249 2.259317 3.352478 3.524231 43 H 4.702352 6.971453 3.832246 2.599079 2.703595 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181987 6.620937 6.150789 0.000000 10 N 15.678315 14.237926 13.681786 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410897 12 C 1.322655 2.200078 1.340549 7.194395 14.602515 13 C 3.609829 2.432717 1.452929 4.912335 12.370989 14 C 4.480622 2.871163 2.438414 3.779514 11.382499 15 C 4.923502 3.735781 3.286257 3.585346 10.939864 16 C 5.545499 4.219102 4.204078 3.989355 11.057367 17 C 6.140350 5.177275 5.143630 4.763462 11.238131 18 C 6.414919 5.851364 5.517210 5.014599 11.064555 19 C 5.670249 5.359336 4.752773 4.981004 11.298239 20 C 4.764356 4.266123 3.537182 4.479208 11.388751 21 C 5.778411 4.332117 3.760720 2.408606 9.954182 22 C 7.084287 5.394089 5.047188 1.301525 8.877407 23 C 9.193507 7.256050 7.183714 2.306980 7.768294 24 C 9.300251 7.567235 7.257601 1.376982 6.865846 25 C 10.626948 8.980617 8.586865 2.459327 5.390087 26 C 11.805652 10.039958 9.744847 3.737047 4.831788 27 C 13.039104 11.342127 10.982057 4.876593 3.509242 28 C 13.212415 11.691301 11.193849 5.074559 2.595220 29 C 12.178948 10.804415 10.209476 4.229191 3.510289 30 C 10.852777 9.431023 8.869510 2.845662 4.833026 31 C 14.570683 13.097427 12.564498 6.476492 1.159833 32 H 2.150652 2.100279 3.131275 8.562966 16.160902 33 H 2.150385 3.228120 2.128975 7.341935 14.525104 34 H 5.852852 4.200537 4.460025 4.096882 11.170288 35 H 7.452098 6.933215 6.600128 5.442072 10.772104 36 H 6.027941 4.878731 4.035733 2.571403 9.727542 37 H 10.054194 8.034313 8.076755 3.349824 7.731177 38 H 11.849552 9.953462 9.787606 4.091064 5.633148 39 H 13.949266 12.179286 11.880672 5.839038 3.491191 40 H 12.494389 11.279027 10.588690 4.862115 3.493132 41 H 10.075944 8.806492 8.150538 2.479007 5.649359 42 H 3.933459 3.307650 2.068635 4.962793 12.160922 43 H 4.155119 2.793255 2.085096 5.134247 12.484727 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056600 3.614559 1.517768 0.000000 15 C 4.658315 4.122781 2.692128 1.572101 0.000000 16 C 5.043892 5.040786 3.893801 2.590433 1.479085 17 C 5.771212 5.741006 4.991033 3.827763 2.451106 18 C 6.345637 5.883202 5.310166 4.373756 2.813112 19 C 5.827592 4.972164 4.517279 3.896146 2.435377 20 C 4.883514 3.909802 3.185584 2.686997 1.469433 21 C 5.477262 4.792693 2.598770 1.469024 1.584591 22 C 6.610915 6.176936 3.886067 2.620847 2.680469 23 C 8.506919 8.407929 6.088530 4.794251 4.887765 24 C 8.796813 8.380958 6.046685 4.835977 4.718610 25 C 10.195677 9.652202 7.329821 6.190554 5.946510 26 C 11.283945 10.869287 8.494517 7.334191 7.186322 27 C 12.574848 12.062250 9.703790 8.585243 8.353582 28 C 12.881634 12.172036 9.897571 8.852865 8.474852 29 C 11.949169 11.105988 8.924936 7.939433 7.460811 30 C 10.585365 9.802737 7.597391 6.570193 6.130743 31 C 14.277585 13.508687 11.258778 10.247894 9.829901 32 H 1.080214 3.136532 4.463221 4.873031 5.426498 33 H 3.150503 1.079563 2.876452 4.063522 4.430818 34 H 5.115705 5.456991 4.160560 2.759297 2.219280 35 H 7.404690 6.933277 6.349493 5.375716 3.807096 36 H 5.950308 4.890339 2.756747 2.177707 2.211852 37 H 9.280716 9.331922 7.031395 5.735401 5.865090 38 H 11.217489 10.981416 8.580632 7.388317 7.382914 39 H 13.427808 12.997896 10.609364 9.477102 9.302788 40 H 12.372921 11.386718 9.318750 8.419670 7.841486 41 H 9.908131 8.997591 6.901936 5.948634 5.402154 42 H 4.145740 2.666378 1.086333 2.176649 2.907515 43 H 3.904298 3.175111 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729900 2.349677 1.336453 0.000000 21 C 2.639515 3.734477 4.059051 3.642749 2.644892 22 C 3.100363 4.137609 4.645966 4.582740 3.860397 23 C 4.748865 5.594376 6.315853 6.620396 6.126068 24 C 4.818027 5.538998 5.952697 6.136298 5.728099 25 C 6.054257 6.589454 6.809255 7.017288 6.771098 26 C 7.169435 7.705088 8.034716 8.338891 8.098530 27 C 8.358048 8.781929 8.976274 9.282898 9.144488 28 C 8.590026 8.895833 8.862480 9.090414 9.059044 29 C 7.693805 7.958924 7.776742 7.902312 7.901630 30 C 6.385614 6.755664 6.674013 6.776167 6.670605 31 C 9.946613 10.176138 10.057217 10.289146 10.331890 32 H 5.571643 6.224323 6.926060 6.563648 5.725624 33 H 5.521561 6.133478 6.029409 4.941110 3.929297 34 H 1.082038 2.111833 3.397737 3.856982 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478726 4.387720 4.375364 3.699587 2.711162 37 H 5.577786 6.368264 7.177175 7.587438 7.136487 38 H 7.268685 7.894778 8.405339 8.762438 8.441844 39 H 9.242484 9.676316 9.941822 10.298896 10.152363 40 H 8.153957 8.315954 7.947132 7.997363 8.091905 41 H 5.794638 6.125498 5.889228 5.866534 5.780879 42 H 4.305707 5.247927 5.271399 4.269419 2.964861 43 H 4.680009 5.878806 6.294715 5.551955 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217240 1.367388 0.000000 25 C 4.864041 3.588688 2.539835 1.475911 0.000000 26 C 6.093606 4.721435 3.029358 2.508522 1.400482 27 C 7.279004 5.973961 4.410656 3.779733 2.421918 28 C 7.450541 6.309413 5.210179 4.270646 2.794868 29 C 6.490759 5.521083 4.950599 3.765181 2.421881 30 C 5.131199 4.136218 3.768389 2.486044 1.399935 31 C 8.828707 7.727474 6.621497 5.706019 4.230254 32 H 6.302773 7.324386 9.050045 9.460064 10.887564 33 H 5.009484 6.461459 8.796815 8.608593 9.784773 34 H 2.960617 3.076391 4.312599 4.685088 6.013765 35 H 4.893733 5.287777 6.708864 6.258252 6.923968 36 H 1.085133 2.128779 4.479196 3.910629 4.947742 37 H 4.931998 3.482963 1.080081 2.211013 2.943515 38 H 6.288623 4.840910 2.738270 2.738072 2.162428 39 H 8.220252 6.865734 5.072243 4.653622 3.404636 40 H 6.951546 6.156805 5.889977 4.632703 3.404676 41 H 4.481575 3.742415 4.034326 2.678142 2.147181 42 H 2.758270 4.153797 6.487360 6.216880 7.367802 43 H 3.078042 4.113090 6.091154 6.147154 7.433774 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435387 2.454557 3.720984 32 H 11.918116 13.235184 13.610267 12.727622 11.354123 33 H 11.055598 12.180029 12.174877 11.039774 9.791905 34 H 6.984624 8.246213 8.652000 7.899955 6.573098 35 H 8.102912 8.923350 8.717269 7.641321 6.671239 36 H 6.251249 7.320116 7.320577 6.249454 4.962148 37 H 2.923502 4.253716 5.283551 5.303802 4.304200 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145007 1.083332 42 H 8.610082 9.730566 9.775290 8.706465 7.439690 43 H 8.502353 9.727598 10.008371 9.124648 7.809193 31 32 33 34 35 31 C 0.000000 32 H 15.019081 0.000000 33 H 13.463587 4.165985 0.000000 34 H 10.039980 5.510463 6.080534 0.000000 35 H 9.822147 7.950821 7.025792 4.190722 0.000000 36 H 8.638331 6.873441 4.873709 3.970072 5.143685 37 H 6.623475 9.745321 9.774916 5.015283 7.510516 38 H 4.583318 11.782591 11.261560 6.924078 8.544049 39 H 2.675138 14.051049 13.152242 9.050222 9.876264 40 H 2.676101 13.192892 11.226406 8.483303 7.734708 41 H 4.596811 10.721465 8.920132 6.136534 5.917571 42 H 11.083072 5.194896 2.573190 4.782275 6.256883 43 H 11.371436 4.811156 3.529802 4.757747 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589651 2.280487 0.000000 39 H 8.309991 4.707683 2.454499 0.000000 40 H 6.579976 6.321469 4.956013 4.302101 0.000000 41 H 4.182955 4.775441 4.295504 4.955130 2.476303 42 H 2.492783 7.493905 8.823849 10.686078 8.984435 43 H 3.219974 6.969491 8.507350 10.579525 9.580730 41 42 43 41 H 0.000000 42 H 6.645293 0.000000 43 H 7.209490 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251310 0.0642735 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1518746748 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1177488689 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000006 0.000005 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3337 1233. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1955 1832. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001668 -0.000000224 0.000000134 2 9 -0.000000214 -0.000002585 -0.000000222 3 9 -0.000001227 0.000001156 -0.000000136 4 8 0.000001467 0.000000544 0.000000182 5 1 0.000001739 0.000000663 0.000000227 6 7 0.000000441 0.000001808 0.000000270 7 7 0.000001314 0.000001276 0.000000183 8 7 0.000000683 0.000001817 0.000000226 9 7 0.000000139 0.000000049 0.000000071 10 7 -0.000001768 -0.000001370 -0.000000182 11 6 0.000001228 0.000001375 0.000000095 12 6 -0.000000055 0.000002280 0.000000051 13 6 0.000000447 0.000001866 0.000000234 14 6 0.000000784 0.000001218 0.000000200 15 6 -0.000000452 -0.000000377 -0.000000156 16 6 0.000000277 -0.000000958 -0.000000036 17 6 -0.000000386 -0.000001606 -0.000000140 18 6 -0.000001673 -0.000001491 -0.000000261 19 6 -0.000002024 -0.000000273 -0.000000239 20 6 -0.000001119 -0.000000050 0.000000177 21 6 -0.000000076 0.000000680 0.000000006 22 6 0.000000571 0.000000139 -0.000000038 23 6 0.000001309 -0.000000799 0.000000103 24 6 0.000000540 -0.000000454 -0.000000016 25 6 -0.000000004 -0.000000741 -0.000000034 26 6 0.000000505 -0.000001050 0.000000072 27 6 0.000000080 -0.000001202 -0.000000099 28 6 -0.000000902 -0.000000917 -0.000000064 29 6 -0.000001435 -0.000000738 -0.000000121 30 6 -0.000000970 -0.000000334 -0.000000065 31 6 -0.000001337 -0.000001387 -0.000000500 32 1 0.000001764 0.000001048 0.000000269 33 1 -0.000000665 0.000002457 0.000000123 34 1 0.000000946 -0.000001011 -0.000000013 35 1 -0.000001958 -0.000002124 -0.000000351 36 1 -0.000000571 0.000001150 0.000000008 37 1 0.000002017 -0.000001049 0.000000099 38 1 0.000001321 -0.000001028 0.000000031 39 1 0.000000512 -0.000001426 -0.000000094 40 1 -0.000002193 -0.000000641 -0.000000251 41 1 -0.000001379 -0.000000271 -0.000000118 42 1 -0.000000274 0.000002149 0.000000132 43 1 0.000000934 0.000002432 0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002585 RMS 0.000001011 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 0.000000076 Search for a local minimum. Step number 108 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 108 DE= 1.14D-11 DEPred=-1.78D-11 R=-6.38D-01 Trust test=-6.38D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 Eigenvalues --- 0.00169 0.00189 0.00321 0.00942 0.01112 Eigenvalues --- 0.01246 0.01543 0.01571 0.01598 0.01812 Eigenvalues --- 0.01879 0.01971 0.02000 0.02065 0.02098 Eigenvalues --- 0.02118 0.02152 0.02156 0.02164 0.02199 Eigenvalues --- 0.02213 0.02229 0.02238 0.02263 0.02387 Eigenvalues --- 0.02457 0.02544 0.02558 0.02604 0.02787 Eigenvalues --- 0.02919 0.03404 0.05079 0.05367 0.05551 Eigenvalues --- 0.05795 0.06059 0.06563 0.07025 0.07363 Eigenvalues --- 0.07700 0.08286 0.09188 0.10241 0.12257 Eigenvalues --- 0.13080 0.14937 0.15746 0.15868 0.15961 Eigenvalues --- 0.16000 0.16002 0.16010 0.16038 0.16126 Eigenvalues --- 0.16834 0.17882 0.19576 0.20416 0.20897 Eigenvalues --- 0.21991 0.22474 0.22825 0.22948 0.23810 Eigenvalues --- 0.24001 0.24435 0.24618 0.24828 0.25002 Eigenvalues --- 0.25061 0.25463 0.25791 0.26030 0.27992 Eigenvalues --- 0.29243 0.30015 0.30586 0.30797 0.32311 Eigenvalues --- 0.33174 0.34084 0.34400 0.34790 0.34942 Eigenvalues --- 0.35055 0.35184 0.35273 0.35344 0.35409 Eigenvalues --- 0.35422 0.35458 0.35617 0.35680 0.35786 Eigenvalues --- 0.36000 0.36213 0.36892 0.40790 0.41779 Eigenvalues --- 0.42459 0.42579 0.44007 0.45833 0.46644 Eigenvalues --- 0.46813 0.47943 0.48544 0.49186 0.50607 Eigenvalues --- 0.50957 0.51430 0.52341 0.52883 0.53197 Eigenvalues --- 0.54999 0.56221 0.56920 0.58535 0.61164 Eigenvalues --- 0.64820 0.68551 1.28473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.29869506D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.33142 0.66858 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002716 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 0.00000 -0.00000 3.29289 R2 3.23998 0.00000 -0.00000 0.00000 -0.00000 3.23998 R3 2.53717 0.00000 -0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 -0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60039 0.00000 0.00000 -0.00000 0.00000 2.60039 R7 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 0.00000 2.45953 R14 2.60212 0.00000 0.00000 -0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 -0.00000 0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 -0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 -0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 -0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 -0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 -0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 -0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 -0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54456 0.00000 0.00000 -0.00000 0.00000 2.54457 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 -0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 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-0.00000 -3.13238 D90 0.02164 -0.00000 -0.00000 0.00000 -0.00000 0.02164 D91 0.00882 0.00000 -0.00000 0.00000 -0.00000 0.00882 D92 -3.12035 -0.00000 -0.00000 0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 0.00000 -0.00000 0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 -0.00000 0.00000 -0.00685 D96 3.13578 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 -0.00000 0.00000 3.12459 D100 -0.01075 0.00000 0.00000 -0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 -0.00000 0.00000 -3.13955 D103 3.13403 0.00000 0.00000 -0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 -0.00000 0.00000 -0.00419 D105 0.00326 0.00000 -0.00000 0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 -0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.061570D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702897 5.253418 7.299992 2 9 0 -1.095072 8.018778 3.886663 3 9 0 3.921159 9.708282 4.018133 4 8 0 3.114593 5.637898 4.848975 5 1 0 3.291233 5.419319 3.912285 6 7 0 5.238988 7.464276 0.932065 7 7 0 4.373465 6.037473 2.444562 8 7 0 4.968078 7.082784 3.068142 9 7 0 2.058796 7.509272 8.470582 10 7 0 -0.511733 9.399507 15.388676 11 6 0 4.559864 6.315734 1.166684 12 6 0 5.473091 7.920339 2.151335 13 6 0 4.956317 7.167501 4.518552 14 6 0 3.554949 6.926143 5.049150 15 6 0 2.442643 8.032173 4.944392 16 6 0 1.083260 7.559965 4.602651 17 6 0 0.139098 8.436387 4.210765 18 6 0 0.379454 9.855988 4.369463 19 6 0 1.668215 10.259575 4.336114 20 6 0 2.682310 9.397535 4.456972 21 6 0 3.103888 7.548830 6.300883 22 6 0 2.323027 6.880680 7.361970 23 6 0 1.047590 5.474330 8.868868 24 6 0 1.335564 6.724872 9.341060 25 6 0 0.939870 7.282834 10.648889 26 6 0 0.403886 6.470875 11.656259 27 6 0 0.026679 7.010266 12.875428 28 6 0 0.187866 8.381327 13.106344 29 6 0 0.728843 9.202115 12.110851 30 6 0 1.100474 8.651707 10.894267 31 6 0 -0.199031 8.944596 14.368634 32 1 0 4.193046 5.666428 0.385207 33 1 0 5.989598 8.831723 2.412210 34 1 0 0.852067 6.506213 4.686098 35 1 0 -0.453314 10.488415 4.671837 36 1 0 3.744891 8.323839 6.708299 37 1 0 0.485878 4.683646 9.344129 38 1 0 0.287523 5.404398 11.498605 39 1 0 -0.386089 6.374511 13.650277 40 1 0 0.854281 10.263552 12.292000 41 1 0 1.519910 9.281018 10.118606 42 1 0 5.344818 8.140560 4.805505 43 1 0 5.602129 6.386917 4.928620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208326 0.000000 3 F 5.961301 5.294741 0.000000 4 O 2.854505 4.931116 4.231887 0.000000 5 H 3.745250 5.098776 4.336267 0.977940 0.000000 6 N 7.611986 7.011236 4.036837 4.815692 4.105765 7 N 5.596595 5.992505 4.019396 2.743286 1.925500 8 N 5.649473 6.189333 2.981906 2.948638 2.508286 9 N 2.566286 5.587378 5.303616 4.211032 5.163805 10 N 9.355290 11.599267 12.207994 11.763726 12.728393 11 C 6.848960 6.502072 4.477509 4.013419 3.154569 12 C 6.916322 6.794249 3.014991 4.248448 3.757199 13 C 4.688803 6.143555 2.788824 2.416777 2.489217 14 C 3.360714 4.916088 2.989549 1.376066 1.905919 15 C 3.717198 3.692479 2.419361 2.488608 2.934681 16 C 3.602744 2.338434 3.607021 2.807371 3.151844 17 C 4.703200 1.342615 3.994848 4.134298 4.373528 18 C 5.614549 2.404717 3.562152 5.050069 5.326491 19 C 5.817851 3.585935 2.341109 4.869798 5.122685 20 C 5.120130 4.061384 1.350515 3.804655 4.061241 21 C 2.868783 4.866268 3.246862 2.399961 3.205513 22 C 1.742523 5.005639 4.661610 2.913113 3.869538 23 C 1.714526 5.990624 7.050771 4.523140 5.441018 24 C 2.542846 6.110043 6.627186 4.952301 5.916140 25 C 3.989467 7.100021 7.664059 6.408919 7.374512 26 C 4.706027 8.062847 9.010714 7.374341 8.331367 27 C 6.081258 9.114456 10.044796 8.708763 9.670902 28 C 6.767042 9.315573 9.914326 9.180212 10.145694 29 C 6.299631 8.506716 8.714308 8.433878 9.385727 30 C 4.982980 7.370721 7.506918 7.048778 7.999739 31 C 8.198037 10.560859 11.166559 10.608405 11.573450 32 H 7.361092 6.764462 5.441384 4.592287 3.648919 33 H 7.420949 7.281994 2.761482 4.940039 4.601727 34 H 3.020903 2.591968 4.485393 2.428894 2.780227 35 H 6.241926 2.669730 4.491319 6.024023 6.347778 36 H 3.734613 5.610698 3.030634 3.326957 4.057060 37 H 2.446277 6.588357 8.087914 5.294068 6.157610 38 H 4.433331 8.166285 9.363983 7.229414 8.159335 39 H 6.778409 9.926451 11.065469 9.500542 10.452922 40 H 7.123324 8.915642 8.841433 9.050100 9.981230 41 H 4.919312 6.875209 6.569956 6.601844 7.521218 42 H 5.274623 6.506249 2.259317 3.352478 3.524231 43 H 4.702366 6.971452 3.832246 2.599078 2.703594 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181986 6.620937 6.150787 0.000000 10 N 15.678313 14.237925 13.681779 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811965 15.410899 12 C 1.322655 2.200078 1.340549 7.194392 14.602509 13 C 3.609829 2.432717 1.452929 4.912330 12.370975 14 C 4.480621 2.871163 2.438414 3.779513 11.382497 15 C 4.923496 3.735779 3.286255 3.585357 10.939882 16 C 5.545488 4.219097 4.204073 3.989377 11.057407 17 C 6.140338 5.177269 5.143625 4.763489 11.238189 18 C 6.414909 5.851361 5.517207 5.014623 11.064612 19 C 5.670244 5.359336 4.752773 4.981019 11.298275 20 C 4.764353 4.266124 3.537182 4.479216 11.388770 21 C 5.778408 4.332116 3.760720 2.408605 9.954180 22 C 7.084285 5.394089 5.047187 1.301525 8.877407 23 C 9.193505 7.256051 7.183716 2.306981 7.768295 24 C 9.300249 7.567235 7.257600 1.376982 6.865846 25 C 10.626947 8.980617 8.586862 2.459327 5.390087 26 C 11.805651 10.039958 9.744846 3.737048 4.831788 27 C 13.039103 11.342126 10.982055 4.876594 3.509242 28 C 13.212414 11.691300 11.193844 5.074559 2.595220 29 C 12.178947 10.804414 10.209469 4.229190 3.510289 30 C 10.852776 9.431023 8.869504 2.845660 4.833025 31 C 14.570682 13.097426 12.564492 6.476492 1.159833 32 H 2.150652 2.100279 3.131275 8.562967 16.160907 33 H 2.150385 3.228120 2.128975 7.341931 14.525094 34 H 5.852839 4.200529 4.460019 4.096907 11.170330 35 H 7.452088 6.933212 6.600125 5.442100 10.772176 36 H 6.027939 4.878732 4.035733 2.571397 9.727531 37 H 10.054192 8.034314 8.076757 3.349824 7.731178 38 H 11.849551 9.953462 9.787608 4.091066 5.633148 39 H 13.949265 12.179286 11.880671 5.839040 3.491191 40 H 12.494388 11.279026 10.588681 4.862113 3.493132 41 H 10.075943 8.806492 8.150530 2.479004 5.649358 42 H 3.933459 3.307651 2.068636 4.962787 12.160906 43 H 4.155120 2.793254 2.085096 5.134237 12.484702 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056599 3.614557 1.517768 0.000000 15 C 4.658311 4.122777 2.692128 1.572101 0.000000 16 C 5.043883 5.040778 3.893800 2.590433 1.479084 17 C 5.771201 5.740996 4.991032 3.827763 2.451106 18 C 6.345630 5.883194 5.310166 4.373756 2.813112 19 C 5.827589 4.972159 4.517280 3.896146 2.435377 20 C 4.883513 3.909799 3.185585 2.686997 1.469433 21 C 5.477261 4.792691 2.598771 1.469024 1.584592 22 C 6.610913 6.176934 3.886067 2.620847 2.680472 23 C 8.506918 8.407929 6.088533 4.794252 4.887765 24 C 8.796813 8.380956 6.046682 4.835977 4.718618 25 C 10.195678 9.652198 7.329815 6.190553 5.946522 26 C 11.283944 10.869285 8.494515 7.334191 7.186330 27 C 12.574848 12.062247 9.703784 8.585243 8.353593 28 C 12.881635 12.172031 9.897560 8.852864 8.474869 29 C 11.949172 11.105981 8.924920 7.939430 7.460832 30 C 10.585367 9.802731 7.597377 6.570191 6.130763 31 C 14.277586 13.508681 11.258765 10.247892 9.829918 32 H 1.080213 3.136533 4.463221 4.873029 5.426493 33 H 3.150503 1.079563 2.876452 4.063521 4.430814 34 H 5.115693 5.456981 4.160559 2.759298 2.219280 35 H 7.404682 6.933269 6.349494 5.375716 3.807096 36 H 5.950307 4.890338 2.756749 2.177707 2.211852 37 H 9.280716 9.331922 7.031399 5.735402 5.865088 38 H 11.217487 10.981418 8.580636 7.388319 7.382916 39 H 13.427807 12.997894 10.609361 9.477102 9.302796 40 H 12.372925 11.386709 9.318730 8.419667 7.841511 41 H 9.908135 8.997583 6.901917 5.948631 5.402180 42 H 4.145740 2.666378 1.086333 2.176649 2.907517 43 H 3.904298 3.175113 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448525 0.000000 19 C 2.775087 2.382840 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639517 3.734478 4.059051 3.642748 2.644890 22 C 3.100370 4.137616 4.645970 4.582741 3.860396 23 C 4.748868 5.594378 6.315851 6.620393 6.126065 24 C 4.818045 5.539020 5.952715 6.136308 5.728104 25 C 6.054284 6.589489 6.809286 7.017308 6.771108 26 C 7.169452 7.705111 8.034736 8.338903 8.098536 27 C 8.358072 8.781961 8.976303 9.282916 9.144497 28 C 8.590062 8.895884 8.862529 9.090445 9.059060 29 C 7.693851 7.958989 7.776806 7.902353 7.901651 30 C 6.385658 6.755724 6.674071 6.776204 6.670624 31 C 9.946652 10.176193 10.057270 10.289180 10.331908 32 H 5.571633 6.224312 6.926052 6.563645 5.725623 33 H 5.521553 6.133468 6.029401 4.941105 3.929293 34 H 1.082038 2.111833 3.397737 3.856982 3.429582 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478727 4.387720 4.375363 3.699584 2.711158 37 H 5.577786 6.368262 7.177169 7.587432 7.136482 38 H 7.268689 7.894783 8.405342 8.762439 8.441845 39 H 9.242501 9.676340 9.941844 10.298909 10.152370 40 H 8.154011 8.316032 7.947211 7.997414 8.091931 41 H 5.794691 6.125572 5.889302 5.866582 5.780904 42 H 4.305708 5.247928 5.271401 4.269422 2.964863 43 H 4.680008 5.878805 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093607 4.721436 3.029358 2.508522 1.400482 27 C 7.279004 5.973962 4.410655 3.779733 2.421918 28 C 7.450540 6.309413 5.210179 4.270647 2.794868 29 C 6.490757 5.521083 4.950600 3.765181 2.421881 30 C 5.131197 4.136217 3.768390 2.486044 1.399935 31 C 8.828705 7.727474 6.621498 5.706019 4.230254 32 H 6.302771 7.324385 9.050044 9.460064 10.887566 33 H 5.009482 6.461458 8.796815 8.608590 9.784768 34 H 2.960621 3.076401 4.312606 4.685109 6.013795 35 H 4.893734 5.287782 6.708862 6.258273 6.924007 36 H 1.085133 2.128778 4.479196 3.910625 4.947736 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288626 4.840912 2.738268 2.738072 2.162428 39 H 8.220253 6.865735 5.072242 4.653622 3.404636 40 H 6.951542 6.156804 5.889979 4.632703 3.404676 41 H 4.481570 3.742414 4.034328 2.678142 2.147181 42 H 2.758272 4.153797 6.487362 6.216876 7.367794 43 H 3.078044 4.113090 6.091157 6.147148 7.433761 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399684 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435387 2.454557 3.720984 32 H 11.918116 13.235185 13.610271 12.727628 11.354128 33 H 11.055597 12.180026 12.174870 11.039763 9.791896 34 H 6.984644 8.246239 8.652038 7.900002 6.573143 35 H 8.102936 8.923386 8.717330 7.641400 6.671311 36 H 6.251248 7.320113 7.320568 6.249439 4.962133 37 H 2.923501 4.253715 5.283552 5.303805 4.304203 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407089 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610080 9.730561 9.775277 8.706446 7.439673 43 H 8.502347 9.727588 10.008351 9.124621 7.809169 31 32 33 34 35 31 C 0.000000 32 H 15.019086 0.000000 33 H 13.463578 4.165985 0.000000 34 H 10.040020 5.510449 6.080525 0.000000 35 H 9.822215 7.950813 7.025785 4.190722 0.000000 36 H 8.638321 6.873440 4.873708 3.970075 5.143685 37 H 6.623476 9.745319 9.774916 5.015287 7.510509 38 H 4.583317 11.782588 11.261562 6.924085 8.544052 39 H 2.675138 14.051048 13.152240 9.050242 9.876291 40 H 2.676101 13.192901 11.226392 8.483357 7.734808 41 H 4.596811 10.721473 8.920119 6.136587 5.917661 42 H 11.083057 5.194896 2.573191 4.782276 6.256886 43 H 11.371413 4.811155 3.529805 4.757745 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589656 2.280481 0.000000 39 H 8.309991 4.707681 2.454499 0.000000 40 H 6.579957 6.321473 4.956013 4.302101 0.000000 41 H 4.182933 4.775444 4.295504 4.955130 2.476303 42 H 2.492785 7.493908 8.823854 10.686076 8.984410 43 H 3.219978 6.969497 8.507355 10.579519 9.580696 41 42 43 41 H 0.000000 42 H 6.645269 0.000000 43 H 7.209459 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251301 0.0642733 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1513446637 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1172188690 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000005 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2046 765. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1806 1313. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001749 -0.000000339 0.000000173 2 9 -0.000000070 -0.000002556 -0.000000143 3 9 -0.000001510 0.000001030 -0.000000061 4 8 0.000001497 0.000000486 0.000000159 5 1 0.000001724 0.000000671 0.000000234 6 7 0.000000416 0.000001861 0.000000148 7 7 0.000001343 0.000001407 0.000000242 8 7 0.000000593 0.000001764 0.000000143 9 7 -0.000000094 0.000000101 0.000000041 10 7 -0.000001856 -0.000001332 -0.000000145 11 6 0.000001199 0.000001383 0.000000199 12 6 0.000000025 0.000002093 0.000000221 13 6 0.000000464 0.000001885 0.000000143 14 6 0.000000701 0.000000973 0.000000076 15 6 -0.000000107 0.000000047 0.000000011 16 6 0.000000112 -0.000000979 -0.000000093 17 6 -0.000000702 -0.000001684 -0.000000222 18 6 -0.000001441 -0.000001388 -0.000000245 19 6 -0.000001754 -0.000000713 -0.000000162 20 6 -0.000001172 0.000000455 -0.000000165 21 6 -0.000000002 0.000000675 0.000000061 22 6 0.000000514 0.000000091 0.000000026 23 6 0.000001463 -0.000000690 0.000000101 24 6 0.000000500 -0.000000504 -0.000000015 25 6 0.000000049 -0.000000655 -0.000000065 26 6 0.000000597 -0.000001012 0.000000064 27 6 0.000000162 -0.000000980 0.000000000 28 6 -0.000000981 -0.000000966 0.000000017 29 6 -0.000001603 -0.000000808 -0.000000048 30 6 -0.000001024 -0.000000444 -0.000000103 31 6 -0.000001210 -0.000001480 -0.000000699 32 1 0.000001733 0.000001066 0.000000225 33 1 -0.000000646 0.000002499 0.000000114 34 1 0.000000905 -0.000001175 0.000000007 35 1 -0.000002038 -0.000002070 -0.000000280 36 1 -0.000000519 0.000001159 0.000000033 37 1 0.000002028 -0.000001061 0.000000098 38 1 0.000001424 -0.000001095 0.000000056 39 1 0.000000596 -0.000001434 -0.000000085 40 1 -0.000002299 -0.000000623 -0.000000299 41 1 -0.000001443 -0.000000254 -0.000000168 42 1 -0.000000291 0.000002190 0.000000137 43 1 0.000000972 0.000002405 0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002556 RMS 0.000001015 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 0.000000095 Search for a local minimum. Step number 109 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 109 DE= -1.68D-11 DEPred=-4.06D-11 R= 4.14D-01 Trust test= 4.14D-01 RLast= 7.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 Eigenvalues --- 0.00184 0.00212 0.00558 0.00942 0.01112 Eigenvalues --- 0.01241 0.01541 0.01572 0.01601 0.01814 Eigenvalues --- 0.01879 0.01948 0.01970 0.02056 0.02098 Eigenvalues --- 0.02126 0.02147 0.02155 0.02163 0.02199 Eigenvalues --- 0.02213 0.02228 0.02241 0.02263 0.02377 Eigenvalues --- 0.02470 0.02549 0.02581 0.02600 0.02833 Eigenvalues --- 0.02907 0.03413 0.05021 0.05388 0.05490 Eigenvalues --- 0.05702 0.05971 0.06518 0.06861 0.07344 Eigenvalues --- 0.07646 0.08279 0.09123 0.10109 0.12233 Eigenvalues --- 0.13113 0.14439 0.15733 0.15862 0.15950 Eigenvalues --- 0.16000 0.16004 0.16010 0.16030 0.16128 Eigenvalues --- 0.16725 0.17799 0.19568 0.20439 0.20892 Eigenvalues --- 0.21977 0.22166 0.22818 0.22958 0.23828 Eigenvalues --- 0.23987 0.24427 0.24580 0.24784 0.25011 Eigenvalues --- 0.25062 0.25364 0.25906 0.26037 0.27935 Eigenvalues --- 0.29245 0.29692 0.30405 0.30714 0.32319 Eigenvalues --- 0.33209 0.34057 0.34361 0.34746 0.34945 Eigenvalues --- 0.35059 0.35183 0.35269 0.35343 0.35413 Eigenvalues --- 0.35422 0.35457 0.35620 0.35684 0.35784 Eigenvalues --- 0.36001 0.36215 0.36866 0.40775 0.41705 Eigenvalues --- 0.42487 0.42570 0.43820 0.45827 0.46604 Eigenvalues --- 0.46675 0.47866 0.48290 0.49089 0.50531 Eigenvalues --- 0.50743 0.51353 0.52217 0.52847 0.53253 Eigenvalues --- 0.55021 0.56248 0.56919 0.58425 0.61148 Eigenvalues --- 0.64807 0.68486 1.28458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-2.02188282D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83871047D-03 Quartic linear search produced a step of -0.28732. Iteration 1 RMS(Cart)= 0.00001162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 -0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 -0.00000 0.00000 0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56015 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 -0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 -0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 -0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 -0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 -0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 -0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 -0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 -0.00000 -0.00000 0.00000 -0.00000 2.99444 R26 2.54457 0.00000 -0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73731 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 -0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 -0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 -0.00000 0.00000 2.79147 R33 2.05060 0.00000 0.00000 -0.00000 0.00000 2.05060 R34 2.58399 -0.00000 -0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 0.00000 2.04106 R36 2.78907 0.00000 -0.00000 0.00000 0.00000 2.78907 R37 2.64653 0.00000 -0.00000 0.00000 -0.00000 2.64653 R38 2.64549 0.00000 -0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 -0.00000 0.00000 -0.00000 0.00000 2.61821 R40 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 -0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 0.00000 -0.00000 0.00000 0.00000 1.55395 A2 1.86583 -0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 -0.00000 -0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 0.00000 -0.00000 0.00000 0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 -0.00000 -0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 -0.00000 -0.00000 0.00000 0.00000 1.94977 A9 2.00075 -0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 -0.00000 0.00000 -0.00000 2.15859 A11 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 -0.00000 -0.00000 0.00000 -0.00000 2.21247 A14 2.14412 0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 -0.00000 -0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 0.00000 -0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 -0.00000 0.00000 -0.00000 1.96091 A19 1.87636 -0.00000 0.00000 -0.00000 0.00000 1.87636 A20 1.90636 -0.00000 -0.00000 0.00000 0.00000 1.90636 A21 1.97522 -0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 0.00000 0.00000 -0.00000 0.00000 2.00703 A23 2.00702 -0.00000 0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 0.00000 -0.00000 0.00000 0.00000 2.11542 A25 2.11061 0.00000 -0.00000 -0.00000 -0.00000 2.11061 A26 2.02757 -0.00000 -0.00000 0.00000 0.00000 2.02757 A27 2.16568 0.00000 0.00000 0.00000 0.00000 2.16568 A28 1.94971 0.00000 -0.00000 -0.00000 -0.00000 1.94970 A29 2.07594 -0.00000 -0.00000 -0.00000 -0.00000 2.07594 A30 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A31 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A32 2.08227 0.00000 -0.00000 -0.00000 -0.00000 2.08227 A33 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A34 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A35 2.07580 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A36 2.08248 -0.00000 -0.00000 -0.00000 -0.00000 2.08248 A37 2.03576 0.00000 -0.00000 -0.00000 -0.00000 2.03575 A38 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A39 2.16897 -0.00000 0.00000 0.00000 0.00000 2.16898 A40 2.12817 0.00000 0.00000 0.00000 0.00000 2.12818 A41 2.06145 -0.00000 0.00000 0.00000 0.00000 2.06145 A42 2.11560 0.00000 0.00000 0.00000 0.00000 2.11561 A43 2.10084 0.00000 -0.00000 -0.00000 -0.00000 2.10084 A44 2.19278 -0.00000 -0.00000 -0.00000 -0.00000 2.19278 A45 2.02782 0.00000 0.00000 0.00000 0.00000 2.02782 A46 2.13211 0.00000 -0.00000 0.00000 0.00000 2.13211 A47 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A48 1.94509 0.00000 0.00000 -0.00000 0.00000 1.94509 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19564 -0.00000 -0.00000 0.00000 -0.00000 2.19564 A51 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A52 1.93193 0.00000 0.00000 0.00000 0.00000 1.93193 A53 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A54 2.24859 -0.00000 -0.00000 0.00000 -0.00000 2.24859 A55 1.99686 0.00000 0.00000 -0.00000 -0.00000 1.99686 A56 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A57 2.20841 -0.00000 -0.00000 -0.00000 -0.00000 2.20841 A58 2.11860 -0.00000 -0.00000 0.00000 0.00000 2.11860 A59 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A60 2.07686 -0.00000 0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 -0.00000 -0.00000 0.00000 -0.00000 2.10765 A62 2.10217 -0.00000 -0.00000 0.00000 -0.00000 2.10217 A63 2.07330 0.00000 0.00000 -0.00000 0.00000 2.07330 A64 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 0.00000 -0.00000 0.00000 -0.00000 2.09491 A67 2.09649 0.00000 -0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 -0.00000 -0.00000 0.00000 0.00000 2.09259 A69 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 0.00000 -0.00000 0.00000 0.00000 2.08892 A71 2.09471 0.00000 -0.00000 0.00000 0.00000 2.09471 A72 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09956 A73 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A74 2.07937 0.00000 -0.00000 -0.00000 -0.00000 2.07937 A75 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A76 3.14138 0.00000 -0.00000 -0.00000 -0.00000 3.14138 A77 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D1 0.00733 -0.00000 -0.00000 -0.00000 -0.00000 0.00733 D2 3.13355 -0.00000 -0.00000 -0.00000 -0.00000 3.13355 D3 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00838 D4 3.12251 -0.00000 -0.00000 0.00000 -0.00000 3.12251 D5 -0.85005 -0.00000 0.00000 -0.00001 -0.00001 -0.85006 D6 1.68446 0.00000 0.00000 -0.00001 -0.00001 1.68446 D7 2.90724 -0.00000 0.00000 -0.00001 -0.00001 2.90723 D8 -0.00806 -0.00000 0.00000 0.00000 0.00000 -0.00806 D9 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D10 0.00716 0.00000 -0.00000 -0.00000 -0.00000 0.00716 D11 -3.13134 -0.00000 0.00000 0.00000 0.00000 -3.13134 D12 -0.00068 -0.00000 -0.00000 -0.00000 -0.00000 -0.00068 D13 3.11911 -0.00000 0.00000 0.00000 0.00000 3.11911 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13676 0.00000 0.00000 0.00000 0.00000 -3.13676 D16 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D17 3.13432 0.00000 -0.00000 0.00000 -0.00000 3.13432 D18 -3.12111 0.00000 -0.00000 -0.00000 -0.00000 -3.12111 D19 0.01754 0.00000 -0.00000 -0.00000 -0.00000 0.01753 D20 -0.84123 0.00000 0.00000 0.00001 0.00001 -0.84122 D21 -2.99319 0.00000 0.00000 0.00001 0.00001 -2.99318 D22 1.21680 0.00000 0.00000 0.00001 0.00001 1.21681 D23 2.27332 0.00000 0.00000 0.00002 0.00002 2.27334 D24 0.12137 0.00000 0.00000 0.00002 0.00002 0.12138 D25 -1.95183 0.00000 0.00000 0.00002 0.00002 -1.95181 D26 -0.00409 0.00000 0.00000 -0.00000 0.00000 -0.00409 D27 -3.13128 0.00000 0.00000 -0.00000 0.00000 -3.13128 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D30 1.17320 0.00000 -0.00000 0.00000 0.00000 1.17320 D31 -1.31925 0.00000 -0.00000 0.00000 0.00000 -1.31925 D32 -2.62473 0.00000 -0.00000 0.00000 0.00000 -2.62472 D33 -3.00036 0.00000 -0.00000 0.00000 0.00000 -3.00036 D34 0.79037 0.00000 -0.00000 0.00000 0.00000 0.79037 D35 -0.51510 0.00000 -0.00000 0.00000 0.00000 -0.51510 D36 -0.90243 0.00000 -0.00000 0.00000 0.00000 -0.90243 D37 2.88831 0.00000 -0.00000 0.00000 0.00000 2.88831 D38 1.58283 0.00000 -0.00000 0.00000 0.00000 1.58283 D39 -0.03395 -0.00000 0.00000 0.00000 0.00000 -0.03395 D40 -2.58419 -0.00000 0.00000 -0.00000 -0.00000 -2.58419 D41 2.44759 -0.00000 0.00000 0.00000 0.00000 2.44759 D42 -0.10265 -0.00000 0.00000 -0.00000 -0.00000 -0.10265 D43 0.07933 0.00000 -0.00000 0.00000 -0.00000 0.07933 D44 2.67346 0.00000 -0.00000 0.00000 0.00000 2.67346 D45 -2.39486 0.00000 -0.00000 0.00000 0.00000 -2.39486 D46 0.19927 0.00000 -0.00000 0.00000 0.00000 0.19927 D47 -2.89189 -0.00000 0.00000 -0.00001 -0.00001 -2.89190 D48 0.26652 -0.00000 0.00000 -0.00001 -0.00001 0.26651 D49 -0.27040 -0.00000 -0.00000 -0.00001 -0.00001 -0.27041 D50 2.88801 0.00000 0.00000 -0.00001 -0.00001 2.88800 D51 2.28730 -0.00000 0.00000 -0.00001 -0.00001 2.28728 D52 -0.83748 -0.00000 0.00000 -0.00001 -0.00001 -0.83749 D53 0.05085 0.00000 -0.00000 0.00002 0.00002 0.05087 D54 3.08344 0.00000 -0.00000 0.00001 0.00001 3.08345 D55 -2.52205 0.00000 0.00000 0.00001 0.00001 -2.52204 D56 0.51053 0.00000 0.00000 0.00001 0.00001 0.51054 D57 1.21008 0.00000 0.00000 0.00002 0.00002 1.21010 D58 -2.04052 0.00000 0.00000 0.00001 0.00001 -2.04051 D59 -0.22674 0.00000 0.00000 0.00001 0.00001 -0.22673 D60 -2.56738 0.00000 0.00000 0.00001 0.00001 -2.56738 D61 2.28238 0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 0.00000 0.00000 -0.00000 -0.00000 -0.05827 D63 3.13135 0.00000 0.00000 0.00000 0.00000 3.13135 D64 -0.20466 0.00000 0.00000 0.00000 0.00000 -0.20465 D65 -0.02725 0.00000 -0.00000 0.00000 0.00000 -0.02725 D66 2.91993 -0.00000 -0.00000 0.00000 0.00000 2.91993 D67 -2.84012 -0.00000 0.00000 0.00000 0.00000 -2.84012 D68 0.47926 0.00000 0.00000 0.00000 0.00000 0.47926 D69 0.49219 0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47161 0.00000 0.00000 0.00000 0.00000 -2.47161 D71 -0.25770 -0.00000 -0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 -0.00000 -0.00000 -0.00000 2.69418 D73 2.77576 0.00000 -0.00000 -0.00001 -0.00001 2.77575 D74 -0.25339 0.00000 0.00000 -0.00000 -0.00000 -0.25340 D75 -0.06645 0.00000 0.00001 -0.00001 0.00000 -0.06644 D76 3.05894 0.00000 0.00001 -0.00001 0.00000 3.05894 D77 1.26687 0.00000 0.00001 -0.00001 -0.00000 1.26687 D78 -1.89093 0.00000 0.00001 -0.00001 -0.00000 -1.89093 D79 -2.68230 0.00000 0.00001 -0.00001 0.00000 -2.68230 D80 0.44309 0.00000 0.00001 -0.00001 -0.00000 0.44309 D81 0.00812 -0.00000 -0.00000 -0.00000 -0.00000 0.00812 D82 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D83 -3.12163 0.00000 0.00000 -0.00000 0.00000 -3.12163 D84 0.00999 -0.00000 0.00000 -0.00000 -0.00000 0.00998 D85 -2.95341 0.00000 0.00000 -0.00000 0.00000 -2.95341 D86 0.18858 0.00000 0.00000 -0.00000 0.00000 0.18859 D87 0.19858 0.00000 0.00000 -0.00000 0.00000 0.19858 D88 -2.94261 0.00000 0.00000 -0.00000 0.00000 -2.94261 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02164 0.00000 0.00000 0.00000 0.00000 0.02164 D91 0.00882 -0.00000 0.00000 -0.00000 -0.00000 0.00882 D92 -3.12035 0.00000 0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 -0.00000 -0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 -0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 -0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00478 0.00000 -0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D99 3.12459 0.00000 -0.00000 0.00000 0.00000 3.12459 D100 -0.01075 -0.00000 -0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 -0.00000 -0.00000 0.00000 0.00000 3.13403 D104 -0.00419 -0.00000 -0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D108 -0.00183 -0.00000 -0.00000 0.00000 0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.904937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702904 5.253416 7.299993 2 9 0 -1.095079 8.018785 3.886690 3 9 0 3.921154 9.708276 4.018110 4 8 0 3.114594 5.637896 4.848975 5 1 0 3.291227 5.419319 3.912283 6 7 0 5.238999 7.464272 0.932063 7 7 0 4.373450 6.037482 2.444557 8 7 0 4.968078 7.082783 3.068139 9 7 0 2.058799 7.509272 8.470581 10 7 0 -0.511754 9.399511 15.388665 11 6 0 4.559857 6.315741 1.166680 12 6 0 5.473107 7.920330 2.151333 13 6 0 4.956318 7.167499 4.518548 14 6 0 3.554950 6.926142 5.049148 15 6 0 2.442646 8.032170 4.944389 16 6 0 1.083259 7.559965 4.602655 17 6 0 0.139095 8.436390 4.210782 18 6 0 0.379454 9.855991 4.369487 19 6 0 1.668216 10.259573 4.336125 20 6 0 2.682311 9.397532 4.456968 21 6 0 3.103890 7.548830 6.300881 22 6 0 2.323031 6.880680 7.361969 23 6 0 1.047599 5.474327 8.868869 24 6 0 1.335570 6.724870 9.341060 25 6 0 0.939874 7.282833 10.648888 26 6 0 0.403892 6.470875 11.656259 27 6 0 0.026681 7.010266 12.875426 28 6 0 0.187859 8.381330 13.106339 29 6 0 0.728832 9.202117 12.110844 30 6 0 1.100470 8.651708 10.894262 31 6 0 -0.199045 8.944599 14.368625 32 1 0 4.193030 5.666441 0.385201 33 1 0 5.989627 8.831706 2.412210 34 1 0 0.852065 6.506213 4.686098 35 1 0 -0.453308 10.488417 4.671875 36 1 0 3.744893 8.323841 6.708296 37 1 0 0.485889 4.683642 9.344132 38 1 0 0.287536 5.404396 11.498608 39 1 0 -0.386085 6.374511 13.650277 40 1 0 0.854263 10.263556 12.291990 41 1 0 1.519902 9.281019 10.118600 42 1 0 5.344820 8.140558 4.805502 43 1 0 5.602129 6.386914 4.928616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208322 0.000000 3 F 5.961306 5.294737 0.000000 4 O 2.854503 4.931123 4.231887 0.000000 5 H 3.745246 5.098780 4.336261 0.977940 0.000000 6 N 7.611990 7.011266 4.036825 4.815698 4.105772 7 N 5.596592 5.992505 4.019374 2.743285 1.925501 8 N 5.649472 6.189346 2.981897 2.948640 2.508290 9 N 2.566286 5.587362 5.303629 4.211031 5.163803 10 N 9.355289 11.599229 12.208011 11.763725 12.728391 11 C 6.848960 6.502085 4.477487 4.013422 3.154573 12 C 6.916325 6.794278 3.014990 4.248453 3.757206 13 C 4.688801 6.143561 2.788826 2.416777 2.489220 14 C 3.360713 4.916091 2.989551 1.376067 1.905918 15 C 3.717198 3.692479 2.419362 2.488607 2.934676 16 C 3.602744 2.338435 3.607018 2.807373 3.151841 17 C 4.703196 1.342615 3.994845 4.134302 4.373529 18 C 5.614542 2.404718 3.562151 5.050071 5.326491 19 C 5.817846 3.585934 2.341109 4.869797 5.122682 20 C 5.120130 4.061383 1.350514 3.804655 4.061236 21 C 2.868783 4.866263 3.246870 2.399961 3.205513 22 C 1.742523 5.005630 4.661619 2.913113 3.869536 23 C 1.714526 5.990614 7.050780 4.523138 5.441014 24 C 2.542846 6.110027 6.627198 4.952300 5.916137 25 C 3.989467 7.099999 7.664073 6.408917 7.374510 26 C 4.706027 8.062826 9.010728 7.374339 8.331365 27 C 6.081258 9.114430 10.044811 8.708762 9.670900 28 C 6.767042 9.315541 9.914342 9.180211 10.145692 29 C 6.299631 8.506683 8.714325 8.433877 9.385725 30 C 4.982980 7.370692 7.506934 7.048777 7.999737 31 C 8.198037 10.560823 11.166575 10.608404 11.573447 32 H 7.361092 6.764470 5.441358 4.592289 3.648922 33 H 7.420955 7.282031 2.761497 4.940046 4.601735 34 H 3.020906 2.591968 4.485390 2.428896 2.780222 35 H 6.241914 2.669732 4.491320 6.024022 6.347778 36 H 3.734613 5.610690 3.030648 3.326958 4.057061 37 H 2.446277 6.588347 8.087923 5.294065 6.157607 38 H 4.433332 8.166269 9.363995 7.229413 8.159333 39 H 6.778409 9.926427 11.065484 9.500541 10.452920 40 H 7.123323 8.915605 8.841451 9.050100 9.981228 41 H 4.919312 6.875178 6.569973 6.601844 7.521216 42 H 5.274620 6.506254 2.259325 3.352478 3.524233 43 H 4.702362 6.971457 3.832250 2.599077 2.703598 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181990 6.620932 6.150787 0.000000 10 N 15.678318 14.237921 13.681782 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811964 15.410897 12 C 1.322655 2.200077 1.340549 7.194398 14.602516 13 C 3.609829 2.432717 1.452929 4.912330 12.370979 14 C 4.480624 2.871159 2.438414 3.779513 11.382498 15 C 4.923501 3.735766 3.286253 3.585358 10.939881 16 C 5.545501 4.219088 4.204077 3.989374 11.057396 17 C 6.140361 5.177266 5.143634 4.763476 11.238161 18 C 6.414934 5.851356 5.517215 5.014605 11.064579 19 C 5.670260 5.359327 4.752776 4.981008 11.298257 20 C 4.764358 4.266109 3.537180 4.479218 11.388769 21 C 5.778412 4.332112 3.760720 2.408605 9.954181 22 C 7.084289 5.394084 5.047187 1.301525 8.877407 23 C 9.193509 7.256047 7.183715 2.306980 7.768294 24 C 9.300253 7.567231 7.257600 1.376982 6.865846 25 C 10.626951 8.980612 8.586863 2.459327 5.390087 26 C 11.805655 10.039954 9.744846 3.737048 4.831788 27 C 13.039107 11.342123 10.982056 4.876594 3.509241 28 C 13.212419 11.691296 11.193846 5.074559 2.595220 29 C 12.178952 10.804410 10.209471 4.229191 3.510289 30 C 10.852781 9.431018 8.869505 2.845661 4.833025 31 C 14.570686 13.097421 12.564494 6.476492 1.159833 32 H 2.150652 2.100279 3.131275 8.562964 16.160902 33 H 2.150385 3.228120 2.128975 7.341941 14.525107 34 H 5.852849 4.200520 4.460021 4.096908 11.170324 35 H 7.452115 6.933208 6.600132 5.442073 10.772127 36 H 6.027942 4.878729 4.035734 2.571397 9.727534 37 H 10.054196 8.034311 8.076755 3.349824 7.731177 38 H 11.849555 9.953459 9.787608 4.091066 5.633147 39 H 13.949269 12.179282 11.880671 5.839040 3.491191 40 H 12.494393 11.279021 10.588684 4.862114 3.493132 41 H 10.075948 8.806487 8.150532 2.479005 5.649358 42 H 3.933458 3.307650 2.068635 4.962787 12.160911 43 H 4.155117 2.793260 2.085096 5.134238 12.484708 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056598 3.614562 1.517768 0.000000 15 C 4.658304 4.122786 2.692126 1.572099 0.000000 16 C 5.043883 5.040794 3.893802 2.590434 1.479085 17 C 5.771209 5.741022 4.991037 3.827764 2.451106 18 C 6.345637 5.883220 5.310168 4.373755 2.813111 19 C 5.827589 4.972180 4.517280 3.896144 2.435375 20 C 4.883504 3.909810 3.185585 2.686996 1.469433 21 C 5.477259 4.792697 2.598771 1.469024 1.584592 22 C 6.610912 6.176939 3.886066 2.620846 2.680472 23 C 8.506918 8.407933 6.088531 4.794252 4.887766 24 C 8.796813 8.380961 6.046681 4.835977 4.718619 25 C 10.195677 9.652204 7.329815 6.190553 5.946523 26 C 11.283944 10.869290 8.494515 7.334191 7.186331 27 C 12.574848 12.062252 9.703785 8.585243 8.353593 28 C 12.881634 12.172038 9.897562 8.852864 8.474869 29 C 11.949170 11.105988 8.924924 7.939431 7.460832 30 C 10.585366 9.802738 7.597379 6.570192 6.130763 31 C 14.277584 13.508688 11.258768 10.247893 9.829918 32 H 1.080214 3.136533 4.463221 4.873027 5.426483 33 H 3.150503 1.079563 2.876451 4.063528 4.430831 34 H 5.115691 5.456994 4.160560 2.759299 2.219280 35 H 7.404691 6.933296 6.349493 5.375712 3.807094 36 H 5.950306 4.890343 2.756750 2.177709 2.211851 37 H 9.280716 9.331925 7.031396 5.735401 5.865089 38 H 11.217488 10.981421 8.580635 7.388318 7.382918 39 H 13.427807 12.997899 10.609362 9.477103 9.302797 40 H 12.372922 11.386718 9.318735 8.419668 7.841510 41 H 9.908132 8.997591 6.901920 5.948632 5.402179 42 H 4.145739 2.666378 1.086333 2.176649 2.907516 43 H 3.904300 3.175107 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775085 2.382838 1.350888 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639517 3.734473 4.059042 3.642740 2.644890 22 C 3.100368 4.137607 4.645957 4.582733 3.860397 23 C 4.748867 5.594370 6.315840 6.620386 6.126067 24 C 4.818042 5.539008 5.952698 6.136298 5.728106 25 C 6.054280 6.589473 6.809265 7.017296 6.771109 26 C 7.169449 7.705096 8.034716 8.338892 8.098538 27 C 8.358066 8.781943 8.976280 9.282903 9.144499 28 C 8.590054 8.895861 8.862501 9.090429 9.059061 29 C 7.693841 7.958964 7.776775 7.902336 7.901651 30 C 6.385650 6.755702 6.674043 6.776188 6.670625 31 C 9.946642 10.176167 10.057239 10.289163 10.331908 32 H 5.571627 6.224314 6.926054 6.563639 5.725609 33 H 5.521578 6.133503 6.029438 4.941138 3.929316 34 H 1.082038 2.111833 3.397737 3.856980 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478725 4.387713 4.375350 3.699573 2.711157 37 H 5.577785 6.368255 7.177159 7.587426 7.136484 38 H 7.268688 7.894772 8.405327 8.762430 8.441847 39 H 9.242496 9.676323 9.941822 10.298897 10.152371 40 H 8.154000 8.316004 7.947176 7.997395 8.091930 41 H 5.794682 6.125549 5.889272 5.866565 5.780904 42 H 4.305710 5.247931 5.271401 4.269421 2.964863 43 H 4.680010 5.878808 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093608 4.721436 3.029358 2.508522 1.400482 27 C 7.279005 5.973962 4.410655 3.779733 2.421918 28 C 7.450541 6.309413 5.210179 4.270647 2.794868 29 C 6.490758 5.521083 4.950599 3.765181 2.421881 30 C 5.131197 4.136217 3.768390 2.486044 1.399935 31 C 8.828706 7.727474 6.621497 5.706019 4.230254 32 H 6.302768 7.324382 9.050043 9.460062 10.887563 33 H 5.009491 6.461466 8.796822 8.608598 9.784778 34 H 2.960623 3.076403 4.312609 4.685111 6.013794 35 H 4.893720 5.287763 6.708843 6.258247 6.923974 36 H 1.085133 2.128778 4.479196 3.910625 4.947736 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288626 4.840913 2.738268 2.738072 2.162428 39 H 8.220254 6.865736 5.072242 4.653622 3.404636 40 H 6.951543 6.156804 5.889978 4.632703 3.404676 41 H 4.481571 3.742414 4.034328 2.678142 2.147181 42 H 2.758272 4.153796 6.487360 6.216875 7.367794 43 H 3.078045 4.113089 6.091154 6.147147 7.433762 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918114 13.235183 13.610267 12.727623 11.354124 33 H 11.055605 12.180035 12.174881 11.039776 9.791908 34 H 6.984645 8.246237 8.652034 7.899997 6.573140 35 H 8.102905 8.923350 8.717287 7.641354 6.671269 36 H 6.251248 7.320114 7.320570 6.249441 4.962135 37 H 2.923501 4.253715 5.283551 5.303804 4.304203 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145007 1.083332 42 H 8.610080 9.730562 9.775280 8.706450 7.439676 43 H 8.502347 9.727589 10.008355 9.124626 7.809172 31 32 33 34 35 31 C 0.000000 32 H 15.019081 0.000000 33 H 13.463590 4.165985 0.000000 34 H 10.040015 5.510443 6.080544 0.000000 35 H 9.822168 7.950818 7.025823 4.190723 0.000000 36 H 8.638323 6.873437 4.873716 3.970077 5.143665 37 H 6.623475 9.745319 9.774922 5.015290 7.510492 38 H 4.583317 11.782588 11.261568 6.924088 8.544027 39 H 2.675138 14.051046 13.152248 9.050242 9.876256 40 H 2.676101 13.192895 11.226406 8.483350 7.734756 41 H 4.596811 10.721467 8.920133 6.136583 5.917617 42 H 11.083061 5.194895 2.573190 4.782278 6.256883 43 H 11.371418 4.811160 3.529795 4.757747 7.318235 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589656 2.280482 0.000000 39 H 8.309991 4.707681 2.454499 0.000000 40 H 6.579960 6.321472 4.956013 4.302101 0.000000 41 H 4.182935 4.775443 4.295504 4.955130 2.476303 42 H 2.492786 7.493906 8.823852 10.686076 8.984415 43 H 3.219981 6.969493 8.507353 10.579520 9.580703 41 42 43 41 H 0.000000 42 H 6.645273 0.000000 43 H 7.209463 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251306 0.0642733 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1516958397 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1175700328 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000006 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3278 1791. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2268 2151. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001779 -0.000000301 0.000000171 2 9 -0.000000251 -0.000002621 -0.000000268 3 9 -0.000001333 0.000001127 -0.000000041 4 8 0.000001501 0.000000573 0.000000219 5 1 0.000001763 0.000000685 0.000000209 6 7 0.000000387 0.000001840 0.000000214 7 7 0.000001388 0.000001235 0.000000188 8 7 0.000000627 0.000001830 0.000000193 9 7 0.000000026 0.000000033 -0.000000042 10 7 -0.000001738 -0.000001399 -0.000000235 11 6 0.000001246 0.000001399 0.000000154 12 6 -0.000000045 0.000002199 0.000000080 13 6 0.000000424 0.000001840 0.000000223 14 6 0.000000692 0.000001107 0.000000070 15 6 -0.000000495 -0.000000069 -0.000000014 16 6 0.000000221 -0.000000920 -0.000000033 17 6 -0.000000289 -0.000001581 -0.000000084 18 6 -0.000001678 -0.000001623 -0.000000222 19 6 -0.000001907 -0.000000335 -0.000000303 20 6 -0.000001111 0.000000017 0.000000069 21 6 0.000000027 0.000000566 0.000000020 22 6 0.000000478 0.000000205 0.000000037 23 6 0.000001293 -0.000000743 0.000000045 24 6 0.000000571 -0.000000411 0.000000018 25 6 -0.000000045 -0.000000688 -0.000000051 26 6 0.000000580 -0.000001063 0.000000062 27 6 0.000000044 -0.000001280 -0.000000121 28 6 -0.000000881 -0.000000984 -0.000000122 29 6 -0.000001366 -0.000000680 -0.000000226 30 6 -0.000001044 -0.000000370 -0.000000135 31 6 -0.000001425 -0.000001268 -0.000000238 32 1 0.000001787 0.000001058 0.000000265 33 1 -0.000000690 0.000002498 0.000000120 34 1 0.000000927 -0.000001021 0.000000012 35 1 -0.000001983 -0.000002079 -0.000000374 36 1 -0.000000454 0.000001022 0.000000010 37 1 0.000001997 -0.000001060 0.000000110 38 1 0.000001357 -0.000001047 0.000000041 39 1 0.000000527 -0.000001437 -0.000000072 40 1 -0.000002199 -0.000000611 -0.000000246 41 1 -0.000001375 -0.000000278 -0.000000104 42 1 -0.000000304 0.000002191 0.000000120 43 1 0.000000971 0.000002444 0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002621 RMS 0.000001010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000064 Search for a local minimum. Step number 110 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 110 DE= -1.55D-11 DEPred=-1.90D-11 R= 8.12D-01 Trust test= 8.12D-01 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00167 0.00196 0.00323 0.00974 0.01112 Eigenvalues --- 0.01243 0.01546 0.01561 0.01590 0.01813 Eigenvalues --- 0.01879 0.01965 0.01989 0.02063 0.02098 Eigenvalues --- 0.02116 0.02149 0.02155 0.02163 0.02199 Eigenvalues --- 0.02213 0.02228 0.02239 0.02266 0.02384 Eigenvalues --- 0.02459 0.02544 0.02565 0.02603 0.02785 Eigenvalues --- 0.02953 0.03407 0.05081 0.05346 0.05566 Eigenvalues --- 0.05781 0.06089 0.06547 0.07155 0.07370 Eigenvalues --- 0.07706 0.08281 0.09187 0.10239 0.12260 Eigenvalues --- 0.13037 0.14892 0.15721 0.15869 0.15959 Eigenvalues --- 0.16000 0.16002 0.16010 0.16033 0.16130 Eigenvalues --- 0.16851 0.17854 0.19573 0.20388 0.20894 Eigenvalues --- 0.21979 0.22448 0.22840 0.22928 0.23797 Eigenvalues --- 0.23995 0.24432 0.24591 0.24831 0.25005 Eigenvalues --- 0.25066 0.25448 0.25839 0.26030 0.27885 Eigenvalues --- 0.29079 0.30070 0.30357 0.30748 0.32254 Eigenvalues --- 0.33134 0.33770 0.34419 0.34784 0.34934 Eigenvalues --- 0.35068 0.35195 0.35271 0.35336 0.35403 Eigenvalues --- 0.35421 0.35457 0.35601 0.35682 0.35785 Eigenvalues --- 0.36000 0.36182 0.36796 0.40825 0.41772 Eigenvalues --- 0.42468 0.42560 0.43628 0.45833 0.46648 Eigenvalues --- 0.46860 0.47965 0.48574 0.49117 0.50569 Eigenvalues --- 0.51024 0.51349 0.52312 0.52829 0.53096 Eigenvalues --- 0.54939 0.56286 0.56931 0.58451 0.61157 Eigenvalues --- 0.64832 0.68114 1.28506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-8.08794744D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.68715 0.31285 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 -0.00000 -0.00000 -0.00000 2.60039 R7 2.56015 -0.00000 -0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 -0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 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-0.00000 -0.00000 -0.00000 -0.00000 0.02164 D91 0.00882 0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12035 0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 -0.00000 -0.00000 -0.00000 3.13578 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 -0.00000 -0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 -0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 -0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 0.00000 -0.00000 0.00000 -0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.639073D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702904 5.253414 7.299995 2 9 0 -1.095072 8.018786 3.886676 3 9 0 3.921162 9.708279 4.018132 4 8 0 3.114592 5.637897 4.848973 5 1 0 3.291229 5.419319 3.912283 6 7 0 5.238985 7.464276 0.932062 7 7 0 4.373458 6.037475 2.444558 8 7 0 4.968077 7.082782 3.068139 9 7 0 2.058798 7.509271 8.470582 10 7 0 -0.511747 9.399510 15.388668 11 6 0 4.559857 6.315738 1.166681 12 6 0 5.473093 7.920336 2.151333 13 6 0 4.956318 7.167497 4.518549 14 6 0 3.554951 6.926141 5.049149 15 6 0 2.442646 8.032172 4.944394 16 6 0 1.083261 7.559967 4.602656 17 6 0 0.139100 8.436392 4.210774 18 6 0 0.379459 9.855992 4.369474 19 6 0 1.668220 10.259576 4.336121 20 6 0 2.682314 9.397535 4.456975 21 6 0 3.103892 7.548827 6.300883 22 6 0 2.323031 6.880677 7.361971 23 6 0 1.047596 5.474327 8.868870 24 6 0 1.335567 6.724870 9.341060 25 6 0 0.939871 7.282833 10.648888 26 6 0 0.403894 6.470874 11.656261 27 6 0 0.026683 7.010265 12.875428 28 6 0 0.187860 8.381329 13.106340 29 6 0 0.728830 9.202118 12.110844 30 6 0 1.100465 8.651709 10.894261 31 6 0 -0.199042 8.944599 14.368627 32 1 0 4.193035 5.666434 0.385202 33 1 0 5.989604 8.831717 2.412208 34 1 0 0.852066 6.506216 4.686102 35 1 0 -0.453307 10.488420 4.671852 36 1 0 3.744898 8.323835 6.708299 37 1 0 0.485885 4.683643 9.344132 38 1 0 0.287540 5.404395 11.498611 39 1 0 -0.386079 6.374510 13.650280 40 1 0 0.854259 10.263556 12.291989 41 1 0 1.519895 9.281020 10.118598 42 1 0 5.344821 8.140555 4.805503 43 1 0 5.602129 6.386911 4.928615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208330 0.000000 3 F 5.961302 5.294740 0.000000 4 O 2.854505 4.931117 4.231886 0.000000 5 H 3.745250 5.098776 4.336265 0.977940 0.000000 6 N 7.611987 7.011241 4.036834 4.815693 4.105766 7 N 5.596595 5.992505 4.019391 2.743286 1.925500 8 N 5.649473 6.189336 2.981904 2.948638 2.508287 9 N 2.566286 5.587370 5.303617 4.211032 5.163804 10 N 9.355289 11.599246 12.207994 11.763726 12.728392 11 C 6.848960 6.502074 4.477504 4.013420 3.154570 12 C 6.916322 6.794254 3.014991 4.248449 3.757201 13 C 4.688802 6.143556 2.788824 2.416777 2.489218 14 C 3.360714 4.916089 2.989549 1.376066 1.905919 15 C 3.717200 3.692479 2.419361 2.488608 2.934680 16 C 3.602747 2.338435 3.607021 2.807371 3.151843 17 C 4.703203 1.342615 3.994848 4.134299 4.373528 18 C 5.614552 2.404717 3.562152 5.050069 5.326490 19 C 5.817853 3.585935 2.341109 4.869797 5.122683 20 C 5.120131 4.061384 1.350515 3.804655 4.061239 21 C 2.868783 4.866267 3.246863 2.399961 3.205513 22 C 1.742523 5.005637 4.661611 2.913113 3.869538 23 C 1.714526 5.990622 7.050772 4.523140 5.441017 24 C 2.542846 6.110036 6.627187 4.952301 5.916139 25 C 3.989467 7.100010 7.664060 6.408919 7.374512 26 C 4.706027 8.062840 9.010715 7.374341 8.331367 27 C 6.081258 9.114446 10.044797 8.708763 9.670902 28 C 6.767042 9.315555 9.914327 9.180212 10.145693 29 C 6.299631 8.506694 8.714309 8.433878 9.385727 30 C 4.982980 7.370701 7.506919 7.048778 7.999738 31 C 8.198036 10.560838 11.166559 10.608405 11.573449 32 H 7.361093 6.764462 5.441379 4.592287 3.648920 33 H 7.420950 7.282001 2.761485 4.940040 4.601729 34 H 3.020906 2.591968 4.485393 2.428894 2.780226 35 H 6.241929 2.669730 4.491319 6.024022 6.347777 36 H 3.734612 5.610697 3.030636 3.326957 4.057060 37 H 2.446277 6.588356 8.087916 5.294068 6.157610 38 H 4.433331 8.166285 9.363984 7.229414 8.159335 39 H 6.778409 9.926444 11.065470 9.500542 10.452922 40 H 7.123323 8.915615 8.841433 9.050100 9.981229 41 H 4.919312 6.875184 6.569956 6.601845 7.521217 42 H 5.274621 6.506250 2.259318 3.352478 3.524231 43 H 4.702363 6.971453 3.832246 2.599078 2.703595 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181986 6.620936 6.150787 0.000000 10 N 15.678313 14.237924 13.681781 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811965 15.410897 12 C 1.322655 2.200078 1.340549 7.194393 14.602511 13 C 3.609829 2.432717 1.452929 4.912331 12.370979 14 C 4.480621 2.871162 2.438414 3.779513 11.382497 15 C 4.923497 3.735776 3.286255 3.585355 10.939878 16 C 5.545490 4.219095 4.204074 3.989373 11.057397 17 C 6.140342 5.177268 5.143627 4.763482 11.238172 18 C 6.414913 5.851359 5.517208 5.014616 11.064595 19 C 5.670245 5.359334 4.752773 4.981014 11.298264 20 C 4.764353 4.266121 3.537182 4.479214 11.388765 21 C 5.778409 4.332115 3.760720 2.408605 9.954181 22 C 7.084286 5.394088 5.047188 1.301525 8.877407 23 C 9.193506 7.256051 7.183716 2.306981 7.768294 24 C 9.300250 7.567234 7.257601 1.376982 6.865845 25 C 10.626947 8.980616 8.586863 2.459327 5.390086 26 C 11.805651 10.039957 9.744846 3.737048 4.831788 27 C 13.039103 11.342126 10.982055 4.876594 3.509241 28 C 13.212415 11.691299 11.193845 5.074559 2.595220 29 C 12.178947 10.804414 10.209472 4.229191 3.510289 30 C 10.852776 9.431022 8.869506 2.845661 4.833025 31 C 14.570682 13.097425 12.564494 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562966 16.160904 33 H 2.150385 3.228120 2.128975 7.341933 14.525098 34 H 5.852842 4.200528 4.460020 4.096903 11.170321 35 H 7.452091 6.933210 6.600126 5.442091 10.772154 36 H 6.027939 4.878731 4.035733 2.571398 9.727534 37 H 10.054193 8.034314 8.076757 3.349824 7.731177 38 H 11.849552 9.953461 9.787607 4.091065 5.633148 39 H 13.949265 12.179285 11.880671 5.839039 3.491191 40 H 12.494388 11.279026 10.588684 4.862114 3.493132 41 H 10.075943 8.806492 8.150533 2.479006 5.649358 42 H 3.933459 3.307651 2.068636 4.962788 12.160910 43 H 4.155120 2.793255 2.085096 5.134240 12.484709 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056598 3.614558 1.517768 0.000000 15 C 4.658309 4.122778 2.692128 1.572100 0.000000 16 C 5.043883 5.040781 3.893800 2.590433 1.479085 17 C 5.771202 5.741001 4.991033 3.827763 2.451106 18 C 6.345630 5.883198 5.310167 4.373755 2.813111 19 C 5.827588 4.972162 4.517280 3.896146 2.435377 20 C 4.883510 3.909801 3.185585 2.686997 1.469433 21 C 5.477260 4.792692 2.598771 1.469024 1.584592 22 C 6.610913 6.176935 3.886067 2.620847 2.680472 23 C 8.506919 8.407930 6.088532 4.794252 4.887765 24 C 8.796813 8.380957 6.046683 4.835977 4.718616 25 C 10.195677 9.652200 7.329817 6.190553 5.946520 26 C 11.283944 10.869286 8.494515 7.334191 7.186329 27 C 12.574848 12.062248 9.703786 8.585243 8.353591 28 C 12.881634 12.172033 9.897563 8.852864 8.474865 29 C 11.949170 11.105983 8.924925 7.939431 7.460828 30 C 10.585366 9.802733 7.597381 6.570192 6.130759 31 C 14.277584 13.508683 11.258768 10.247893 9.829914 32 H 1.080213 3.136533 4.463221 4.873029 5.426491 33 H 3.150503 1.079563 2.876452 4.063522 4.430817 34 H 5.115694 5.456984 4.160559 2.759298 2.219280 35 H 7.404682 6.933274 6.349494 5.375715 3.807096 36 H 5.950307 4.890339 2.756749 2.177707 2.211852 37 H 9.280716 9.331923 7.031398 5.735402 5.865088 38 H 11.217487 10.981417 8.580634 7.388318 7.382917 39 H 13.427807 12.997894 10.609362 9.477102 9.302795 40 H 12.372923 11.386712 9.318736 8.419668 7.841506 41 H 9.908133 8.997586 6.901923 5.948632 5.402174 42 H 4.145740 2.666378 1.086333 2.176649 2.907517 43 H 3.904298 3.175112 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448525 0.000000 19 C 2.775087 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639517 3.734477 4.059050 3.642747 2.644890 22 C 3.100369 4.137614 4.645967 4.582740 3.860396 23 C 4.748868 5.594376 6.315850 6.620393 6.126066 24 C 4.818041 5.539014 5.952709 6.136304 5.728103 25 C 6.054279 6.589480 6.809277 7.017302 6.771105 26 C 7.169450 7.705106 8.034730 8.338899 8.098535 27 C 8.358067 8.781953 8.976295 9.282911 9.144495 28 C 8.590054 8.895870 8.862515 9.090436 9.059056 29 C 7.693840 7.958971 7.776787 7.902341 7.901646 30 C 6.385647 6.755708 6.674054 6.776193 6.670619 31 C 9.946643 10.176178 10.057254 10.289170 10.331903 32 H 5.571632 6.224312 6.926051 6.563643 5.725620 33 H 5.521558 6.133475 6.029407 4.941111 3.929298 34 H 1.082038 2.111833 3.397737 3.856982 3.429582 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478726 4.387719 4.375361 3.699582 2.711157 37 H 5.577786 6.368261 7.177169 7.587432 7.136483 38 H 7.268690 7.894783 8.405341 8.762438 8.441845 39 H 9.242498 9.676334 9.941837 10.298905 10.152368 40 H 8.153998 8.316010 7.947188 7.997399 8.091924 41 H 5.794678 6.125552 5.889280 5.866568 5.780898 42 H 4.305708 5.247929 5.271401 4.269422 2.964863 43 H 4.680008 5.878806 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093607 4.721436 3.029358 2.508522 1.400482 27 C 7.279004 5.973962 4.410655 3.779733 2.421918 28 C 7.450540 6.309413 5.210179 4.270646 2.794867 29 C 6.490758 5.521083 4.950599 3.765181 2.421881 30 C 5.131198 4.136217 3.768389 2.486044 1.399935 31 C 8.828705 7.727474 6.621497 5.706019 4.230253 32 H 6.302770 7.324384 9.050044 9.460063 10.887565 33 H 5.009484 6.461459 8.796817 8.608592 9.784771 34 H 2.960621 3.076400 4.312606 4.685106 6.013789 35 H 4.893732 5.287779 6.708860 6.258266 6.923994 36 H 1.085133 2.128778 4.479196 3.910626 4.947737 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288625 4.840911 2.738269 2.738072 2.162428 39 H 8.220253 6.865735 5.072242 4.653621 3.404636 40 H 6.951543 6.156804 5.889978 4.632703 3.404676 41 H 4.481572 3.742415 4.034328 2.678142 2.147181 42 H 2.758272 4.153797 6.487362 6.216877 7.367796 43 H 3.078045 4.113090 6.091157 6.147149 7.433764 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918115 13.235184 13.610269 12.727625 11.354126 33 H 11.055598 12.180028 12.174873 11.039768 9.791900 34 H 6.984642 8.246235 8.652030 7.899992 6.573133 35 H 8.102928 8.923375 8.717312 7.641376 6.671289 36 H 6.251248 7.320114 7.320571 6.249443 4.962137 37 H 2.923501 4.253715 5.283551 5.303804 4.304202 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145007 1.083332 42 H 8.610080 9.730562 9.775281 8.706451 7.439678 43 H 8.502348 9.727590 10.008357 9.124629 7.809176 31 32 33 34 35 31 C 0.000000 32 H 15.019083 0.000000 33 H 13.463581 4.165985 0.000000 34 H 10.040011 5.510449 6.080530 0.000000 35 H 9.822194 7.950812 7.025792 4.190722 0.000000 36 H 8.638323 6.873439 4.873709 3.970075 5.143682 37 H 6.623475 9.745320 9.774917 5.015287 7.510508 38 H 4.583317 11.782589 11.261562 6.924087 8.544051 39 H 2.675138 14.051048 13.152241 9.050240 9.876283 40 H 2.676101 13.192897 11.226397 8.483344 7.734778 41 H 4.596811 10.721469 8.920124 6.136575 5.917634 42 H 11.083061 5.194896 2.573191 4.782277 6.256886 43 H 11.371419 4.811157 3.529803 4.757746 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589654 2.280483 0.000000 39 H 8.309990 4.707682 2.454499 0.000000 40 H 6.579962 6.321471 4.956013 4.302101 0.000000 41 H 4.182939 4.775443 4.295504 4.955130 2.476303 42 H 2.492785 7.493908 8.823851 10.686075 8.984417 43 H 3.219978 6.969496 8.507352 10.579520 9.580706 41 42 43 41 H 0.000000 42 H 6.645276 0.000000 43 H 7.209468 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251304 0.0642733 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1515544126 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1174286117 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000005 0.000006 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1874 1806. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 3427 2684. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001663 -0.000000306 0.000000100 2 9 -0.000000121 -0.000002573 -0.000000180 3 9 -0.000001385 0.000001101 -0.000000102 4 8 0.000001537 0.000000488 0.000000143 5 1 0.000001735 0.000000653 0.000000238 6 7 0.000000502 0.000001817 0.000000210 7 7 0.000001218 0.000001367 0.000000224 8 7 0.000000571 0.000001800 0.000000170 9 7 0.000000022 0.000000038 0.000000099 10 7 -0.000001768 -0.000001424 -0.000000296 11 6 0.000001262 0.000001411 0.000000197 12 6 0.000000037 0.000002127 0.000000090 13 6 0.000000431 0.000001878 0.000000214 14 6 0.000000586 0.000000987 0.000000086 15 6 -0.000000144 -0.000000035 0.000000091 16 6 0.000000094 -0.000000928 -0.000000112 17 6 -0.000000513 -0.000001756 -0.000000200 18 6 -0.000001459 -0.000001270 -0.000000240 19 6 -0.000001890 -0.000000722 -0.000000145 20 6 -0.000001239 0.000000341 -0.000000142 21 6 0.000000052 0.000000679 0.000000025 22 6 0.000000467 0.000000132 0.000000016 23 6 0.000001451 -0.000000687 0.000000110 24 6 0.000000492 -0.000000458 -0.000000002 25 6 0.000000047 -0.000000668 -0.000000053 26 6 0.000000546 -0.000000979 -0.000000058 27 6 0.000000088 -0.000001296 -0.000000101 28 6 -0.000000883 -0.000001060 -0.000000206 29 6 -0.000001390 -0.000000654 -0.000000263 30 6 -0.000000953 -0.000000538 -0.000000130 31 6 -0.000001441 -0.000001164 -0.000000031 32 1 0.000001741 0.000001062 0.000000249 33 1 -0.000000649 0.000002479 0.000000126 34 1 0.000000919 -0.000001136 -0.000000013 35 1 -0.000002006 -0.000002098 -0.000000278 36 1 -0.000000540 0.000001165 0.000000047 37 1 0.000002016 -0.000001053 0.000000093 38 1 0.000001335 -0.000001050 0.000000039 39 1 0.000000502 -0.000001421 -0.000000050 40 1 -0.000002225 -0.000000597 -0.000000223 41 1 -0.000001401 -0.000000269 -0.000000125 42 1 -0.000000289 0.000002201 0.000000128 43 1 0.000000982 0.000002413 0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002573 RMS 0.000001006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000054 Search for a local minimum. Step number 111 out of a maximum of 246 All quantities 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 17 18 19 20 21 111 DE= 8.64D-12 DEPred=-7.64D-12 R=-1.13D+00 Trust test=-1.13D+00 RLast= 5.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00173 0.00231 0.00283 0.00943 0.01112 Eigenvalues --- 0.01246 0.01543 0.01576 0.01590 0.01814 Eigenvalues --- 0.01879 0.01970 0.01990 0.02066 0.02098 Eigenvalues --- 0.02126 0.02152 0.02154 0.02164 0.02199 Eigenvalues --- 0.02213 0.02229 0.02243 0.02261 0.02382 Eigenvalues --- 0.02461 0.02547 0.02574 0.02609 0.02808 Eigenvalues --- 0.02913 0.03408 0.05065 0.05354 0.05586 Eigenvalues --- 0.05783 0.06072 0.06539 0.06998 0.07364 Eigenvalues --- 0.07659 0.08287 0.09186 0.10235 0.12224 Eigenvalues --- 0.13106 0.14932 0.15771 0.15867 0.15961 Eigenvalues --- 0.16001 0.16004 0.16010 0.16035 0.16125 Eigenvalues --- 0.16806 0.17887 0.19573 0.20439 0.20897 Eigenvalues --- 0.22002 0.22449 0.22828 0.22941 0.23829 Eigenvalues --- 0.24002 0.24435 0.24604 0.24817 0.25001 Eigenvalues --- 0.25044 0.25487 0.25848 0.26039 0.27975 Eigenvalues --- 0.29093 0.29951 0.30464 0.30828 0.32384 Eigenvalues --- 0.33221 0.34009 0.34403 0.34765 0.34966 Eigenvalues --- 0.35056 0.35190 0.35273 0.35341 0.35414 Eigenvalues --- 0.35424 0.35462 0.35608 0.35691 0.35783 Eigenvalues --- 0.36001 0.36210 0.36986 0.40770 0.41818 Eigenvalues --- 0.42466 0.42571 0.44124 0.45836 0.46637 Eigenvalues --- 0.46818 0.47875 0.48332 0.49133 0.50561 Eigenvalues --- 0.50964 0.51305 0.52322 0.52867 0.53341 Eigenvalues --- 0.54869 0.56265 0.56917 0.58486 0.61153 Eigenvalues --- 0.64840 0.68594 1.28565 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-6.10981566D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73425018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 -0.00000 -0.00000 2.86816 R19 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 -0.00001 -0.00001 2.97083 R22 2.77605 -0.00000 0.00000 0.00000 0.00000 2.77606 R23 2.79506 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 -0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73731 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 -0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 -0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86583 -0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 -0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 -0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 -0.00000 0.00000 0.00000 0.00000 1.94978 A9 2.00075 0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 -0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 -0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 -0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 -0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 -0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 -0.00000 0.00000 -0.00000 -0.00000 2.00703 A23 2.00702 0.00000 0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 0.00000 0.00000 -0.00000 -0.00000 2.11061 A26 2.02757 -0.00000 0.00000 0.00001 0.00001 2.02758 A27 2.16568 0.00000 0.00000 -0.00000 -0.00000 2.16568 A28 1.94971 -0.00000 0.00000 -0.00000 -0.00000 1.94970 A29 2.07594 -0.00000 0.00000 0.00000 0.00000 2.07594 A30 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A31 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A32 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A33 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A34 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A35 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A36 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A37 2.03576 -0.00000 0.00000 -0.00001 -0.00001 2.03575 A38 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06336 A39 2.16897 0.00000 0.00000 0.00000 0.00000 2.16898 A40 2.12817 0.00000 0.00000 0.00001 0.00001 2.12818 A41 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 A42 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A43 2.10084 -0.00000 0.00000 -0.00001 -0.00001 2.10084 A44 2.19278 -0.00000 0.00000 0.00000 0.00000 2.19278 A45 2.02782 0.00000 0.00000 0.00000 0.00000 2.02782 A46 2.13211 -0.00000 0.00000 0.00000 0.00000 2.13211 A47 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A48 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94508 A49 1.99223 0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19564 0.00000 0.00000 0.00000 0.00000 2.19564 A51 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A52 1.93193 0.00000 0.00000 0.00000 0.00000 1.93193 A53 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A54 2.24859 -0.00000 0.00000 0.00000 0.00000 2.24860 A55 1.99686 0.00000 0.00000 -0.00000 -0.00000 1.99686 A56 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A57 2.20841 0.00000 0.00000 0.00000 0.00000 2.20841 A58 2.11860 -0.00000 0.00000 0.00000 0.00000 2.11860 A59 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 0.00000 0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A62 2.10217 -0.00000 0.00000 0.00000 0.00000 2.10217 A63 2.07330 -0.00000 0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 -0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 0.00000 0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A67 2.09649 -0.00000 0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 -0.00000 0.00000 0.00000 0.00000 2.08892 A71 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A72 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09956 A73 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A74 2.07937 -0.00000 0.00000 0.00000 0.00000 2.07937 A75 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 -0.00000 0.00000 0.00000 0.00000 3.14138 A77 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D1 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D2 3.13355 0.00000 0.00000 0.00001 0.00001 3.13356 D3 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D4 3.12251 -0.00000 0.00000 0.00000 0.00000 3.12251 D5 -0.85005 -0.00000 0.00000 -0.00003 -0.00003 -0.85009 D6 1.68446 0.00000 0.00000 -0.00003 -0.00003 1.68443 D7 2.90724 -0.00000 0.00000 -0.00003 -0.00003 2.90721 D8 -0.00806 -0.00000 0.00000 0.00000 0.00000 -0.00806 D9 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D10 0.00716 0.00000 0.00000 -0.00000 -0.00000 0.00716 D11 -3.13134 -0.00000 0.00000 0.00000 0.00000 -3.13134 D12 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D13 3.11911 0.00000 0.00000 0.00001 0.00001 3.11912 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13676 -0.00000 0.00000 0.00000 0.00000 -3.13676 D16 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D17 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D18 -3.12111 -0.00000 0.00000 -0.00001 -0.00001 -3.12112 D19 0.01754 0.00000 0.00000 -0.00001 -0.00001 0.01752 D20 -0.84123 0.00000 0.00000 0.00004 0.00004 -0.84119 D21 -2.99319 0.00000 0.00000 0.00004 0.00004 -2.99315 D22 1.21680 0.00000 0.00000 0.00004 0.00004 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0.00000 0.00000 0.00000 0.00000 2.44759 D42 -0.10265 0.00000 0.00000 -0.00000 -0.00000 -0.10266 D43 0.07933 -0.00000 0.00000 0.00000 0.00000 0.07933 D44 2.67346 -0.00000 0.00000 0.00000 0.00000 2.67346 D45 -2.39486 0.00000 0.00000 0.00001 0.00001 -2.39485 D46 0.19927 0.00000 0.00000 0.00001 0.00001 0.19928 D47 -2.89189 -0.00000 0.00000 -0.00002 -0.00002 -2.89192 D48 0.26652 -0.00000 0.00000 -0.00002 -0.00002 0.26649 D49 -0.27040 -0.00000 0.00000 -0.00002 -0.00002 -0.27042 D50 2.88801 -0.00000 0.00000 -0.00002 -0.00002 2.88799 D51 2.28729 -0.00000 0.00000 -0.00003 -0.00003 2.28726 D52 -0.83748 -0.00000 0.00000 -0.00003 -0.00003 -0.83751 D53 0.05086 0.00000 0.00000 0.00004 0.00004 0.05089 D54 3.08344 0.00000 0.00000 0.00003 0.00003 3.08347 D55 -2.52205 0.00000 0.00000 0.00003 0.00003 -2.52202 D56 0.51053 0.00000 0.00000 0.00002 0.00002 0.51056 D57 1.21008 0.00000 0.00000 0.00004 0.00004 1.21012 D58 -2.04052 0.00000 0.00000 0.00003 0.00003 -2.04049 D59 -0.22674 -0.00000 0.00000 0.00001 0.00001 -0.22673 D60 -2.56738 -0.00000 0.00000 0.00001 0.00001 -2.56737 D61 2.28238 -0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 -0.00000 0.00000 -0.00000 -0.00000 -0.05827 D63 3.13135 0.00000 0.00000 0.00000 0.00000 3.13135 D64 -0.20466 -0.00000 0.00000 0.00001 0.00001 -0.20465 D65 -0.02725 0.00000 0.00000 0.00000 0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 0.00000 0.00000 2.91993 D67 -2.84012 -0.00000 0.00000 0.00001 0.00001 -2.84012 D68 0.47926 0.00000 0.00000 0.00001 0.00001 0.47927 D69 0.49219 0.00000 0.00000 0.00001 0.00001 0.49219 D70 -2.47161 0.00000 0.00000 0.00001 0.00001 -2.47160 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 0.00000 -0.00001 -0.00001 2.69417 D73 2.77576 -0.00000 0.00000 -0.00002 -0.00002 2.77574 D74 -0.25339 -0.00000 0.00000 -0.00001 -0.00001 -0.25340 D75 -0.06644 -0.00000 0.00000 -0.00004 -0.00004 -0.06648 D76 3.05895 -0.00000 0.00000 -0.00003 -0.00003 3.05891 D77 1.26687 -0.00000 0.00000 -0.00004 -0.00004 1.26683 D78 -1.89092 -0.00000 0.00000 -0.00004 -0.00004 -1.89096 D79 -2.68230 -0.00000 0.00000 -0.00004 -0.00004 -2.68234 D80 0.44309 -0.00000 0.00000 -0.00003 -0.00003 0.44306 D81 0.00812 0.00000 0.00000 0.00000 0.00000 0.00812 D82 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13973 D83 -3.12163 -0.00000 0.00000 -0.00000 -0.00000 -3.12163 D84 0.00999 -0.00000 0.00000 -0.00000 -0.00000 0.00998 D85 -2.95341 -0.00000 0.00000 -0.00004 -0.00004 -2.95345 D86 0.18859 -0.00000 0.00000 -0.00004 -0.00004 0.18855 D87 0.19858 -0.00000 0.00000 -0.00004 -0.00004 0.19854 D88 -2.94260 -0.00000 0.00000 -0.00004 -0.00004 -2.94265 D89 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02164 -0.00000 0.00000 -0.00000 -0.00000 0.02164 D91 0.00882 0.00000 0.00000 -0.00000 -0.00000 0.00882 D92 -3.12035 -0.00000 0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 0.00000 0.00000 0.00000 0.00000 3.12460 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.332166D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702867 5.253433 7.299981 2 9 0 -1.095094 8.018731 3.886656 3 9 0 3.921113 9.708276 4.018072 4 8 0 3.114607 5.637897 4.848984 5 1 0 3.291231 5.419326 3.912290 6 7 0 5.239061 7.464270 0.932079 7 7 0 4.373449 6.037509 2.444564 8 7 0 4.968089 7.082799 3.068152 9 7 0 2.058790 7.509278 8.470581 10 7 0 -0.511695 9.399505 15.388693 11 6 0 4.559887 6.315757 1.166689 12 6 0 5.473157 7.920329 2.151352 13 6 0 4.956314 7.167521 4.518561 14 6 0 3.554944 6.926152 5.049149 15 6 0 2.442627 8.032160 4.944371 16 6 0 1.083247 7.559937 4.602627 17 6 0 0.139073 8.436351 4.210756 18 6 0 0.379414 9.855955 4.369466 19 6 0 1.668170 10.259549 4.336104 20 6 0 2.682278 9.397524 4.456943 21 6 0 3.103864 7.548843 6.300874 22 6 0 2.323010 6.880690 7.361964 23 6 0 1.047569 5.474342 8.868860 24 6 0 1.335556 6.724878 9.341058 25 6 0 0.939874 7.282838 10.648892 26 6 0 0.403847 6.470887 11.656246 27 6 0 0.026649 7.010276 12.875418 28 6 0 0.187889 8.381328 13.106356 29 6 0 0.728908 9.202107 12.110879 30 6 0 1.100529 8.651701 10.894290 31 6 0 -0.199000 8.944595 14.368648 32 1 0 4.193060 5.666462 0.385206 33 1 0 5.989693 8.831694 2.412234 34 1 0 0.852068 6.506181 4.686064 35 1 0 -0.453355 10.488370 4.671861 36 1 0 3.744853 8.323866 6.708288 37 1 0 0.485856 4.683658 9.344121 38 1 0 0.287440 5.404417 11.498576 39 1 0 -0.386153 6.374527 13.650254 40 1 0 0.854386 10.263537 12.292043 41 1 0 1.519997 9.281007 10.118642 42 1 0 5.344802 8.140586 4.805513 43 1 0 5.602130 6.386947 4.928640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208286 0.000000 3 F 5.961306 5.294730 0.000000 4 O 2.854507 4.931129 4.231885 0.000000 5 H 3.745247 5.098766 4.336247 0.977940 0.000000 6 N 7.612006 7.011310 4.036818 4.815712 4.105788 7 N 5.596593 5.992482 4.019336 2.743284 1.925504 8 N 5.649481 6.189355 2.981885 2.948644 2.508299 9 N 2.566286 5.587387 5.303648 4.211031 5.163800 10 N 9.355291 11.599299 12.208036 11.763725 12.728390 11 C 6.848968 6.502089 4.477455 4.013431 3.154584 12 C 6.916342 6.794327 3.015002 4.248466 3.757222 13 C 4.688811 6.143566 2.788829 2.416777 2.489228 14 C 3.360718 4.916094 2.989551 1.376068 1.905917 15 C 3.717185 3.692480 2.419363 2.488604 2.934659 16 C 3.602722 2.338435 3.607014 2.807374 3.151821 17 C 4.703162 1.342615 3.994840 4.134306 4.373515 18 C 5.614504 2.404718 3.562150 5.050072 5.326479 19 C 5.817815 3.585931 2.341110 4.869794 5.122667 20 C 5.120117 4.061383 1.350513 3.804654 4.061223 21 C 2.868783 4.866261 3.246880 2.399961 3.205509 22 C 1.742522 5.005630 4.661629 2.913113 3.869533 23 C 1.714526 5.990599 7.050787 4.523141 5.441015 24 C 2.542846 6.110042 6.627213 4.952301 5.916136 25 C 3.989468 7.100033 7.664093 6.408918 7.374508 26 C 4.706027 8.062826 9.010746 7.374341 8.331364 27 C 6.081259 9.114446 10.044831 8.708763 9.670899 28 C 6.767043 9.315598 9.914366 9.180211 10.145691 29 C 6.299632 8.506774 8.714350 8.433876 9.385723 30 C 4.982981 7.370776 7.506958 7.048777 7.999735 31 C 8.198038 10.560888 11.166600 10.608404 11.573447 32 H 7.361098 6.764458 5.441317 4.592297 3.648930 33 H 7.420977 7.282104 2.761546 4.940062 4.601752 34 H 3.020893 2.591969 4.485383 2.428898 2.780198 35 H 6.241864 2.669736 4.491320 6.024019 6.347762 36 H 3.734618 5.610686 3.030664 3.326958 4.057060 37 H 2.446276 6.588326 8.087928 5.294068 6.157607 38 H 4.433332 8.166232 9.364012 7.229416 8.159333 39 H 6.778409 9.926422 11.065503 9.500542 10.452919 40 H 7.123324 8.915725 8.841478 9.050098 9.981226 41 H 4.919314 6.875296 6.569998 6.601843 7.521214 42 H 5.274629 6.506259 2.259337 3.352478 3.524239 43 H 4.702379 6.971461 3.832256 2.599075 2.703611 6 7 8 9 10 6 N 0.000000 7 N 2.252230 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.182002 6.620924 6.150784 0.000000 10 N 15.678329 14.237911 13.681772 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410900 12 C 1.322655 2.200077 1.340549 7.194409 14.602520 13 C 3.609828 2.432720 1.452929 4.912322 12.370959 14 C 4.480634 2.871149 2.438414 3.779513 11.382496 15 C 4.923518 3.735738 3.286251 3.585372 10.939904 16 C 5.545527 4.219058 4.204078 3.989401 11.057444 17 C 6.140402 5.177240 5.143642 4.763496 11.238214 18 C 6.414979 5.851333 5.517223 5.014613 11.064618 19 C 5.670293 5.359298 4.752779 4.981012 11.298284 20 C 4.764375 4.266078 3.537177 4.479230 11.388794 21 C 5.778424 4.332102 3.760721 2.408604 9.954178 22 C 7.084302 5.394078 5.047189 1.301525 8.877407 23 C 9.193526 7.256047 7.183720 2.306980 7.768296 24 C 9.300268 7.567226 7.257600 1.376982 6.865846 25 C 10.626965 8.980606 8.586860 2.459327 5.390087 26 C 11.805670 10.039952 9.744850 3.737051 4.831788 27 C 13.039122 11.342119 10.982056 4.876596 3.509242 28 C 13.212431 11.691287 11.193839 5.074559 2.595220 29 C 12.178962 10.804397 10.209458 4.229187 3.510289 30 C 10.852792 9.431006 8.869493 2.845656 4.833025 31 C 14.570698 13.097412 12.564486 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562965 16.160908 33 H 2.150385 3.228120 2.128975 7.341959 14.525114 34 H 5.852867 4.200488 4.460018 4.096944 11.170382 35 H 7.452164 6.933185 6.600141 5.442071 10.772164 36 H 6.027948 4.878720 4.035734 2.571389 9.727519 37 H 10.054213 8.034312 8.076761 3.349824 7.731182 38 H 11.849574 9.953462 9.787619 4.091072 5.633148 39 H 13.949285 12.179281 11.880675 5.839043 3.491192 40 H 12.494401 11.279005 10.588665 4.862109 3.493132 41 H 10.075957 8.806472 8.150514 2.478997 5.649358 42 H 3.933456 3.307649 2.068635 4.962776 12.160885 43 H 4.155110 2.793277 2.085098 5.134222 12.484674 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481050 2.537228 0.000000 14 C 4.056598 3.614574 1.517767 0.000000 15 C 4.658295 4.122811 2.692125 1.572095 0.000000 16 C 5.043876 5.040827 3.893803 2.590435 1.479086 17 C 5.771210 5.741069 4.991041 3.827765 2.451107 18 C 6.345639 5.883272 5.310171 4.373752 2.813111 19 C 5.827582 4.972224 4.517280 3.896138 2.435372 20 C 4.883490 3.909841 3.185584 2.686993 1.469435 21 C 5.477259 4.792711 2.598772 1.469025 1.584592 22 C 6.610915 6.176953 3.886065 2.620848 2.680475 23 C 8.506927 8.407948 6.088534 4.794255 4.887763 24 C 8.796818 8.380973 6.046677 4.835978 4.718628 25 C 10.195682 9.652214 7.329805 6.190553 5.946538 26 C 11.283951 10.869305 8.494516 7.334195 7.186338 27 C 12.574854 12.062265 9.703781 8.585245 8.353604 28 C 12.881638 12.172045 9.897546 8.852863 8.474889 29 C 11.949172 11.105990 8.924897 7.939426 7.460861 30 C 10.585368 9.802741 7.597354 6.570187 6.130791 31 C 14.277588 13.508693 11.258750 10.247891 9.829940 32 H 1.080214 3.136533 4.463223 4.873025 5.426466 33 H 3.150503 1.079563 2.876449 4.063547 4.430875 34 H 5.115681 5.457018 4.160561 2.759302 2.219282 35 H 7.404696 6.933350 6.349492 5.375705 3.807091 36 H 5.950303 4.890352 2.756751 2.177709 2.211852 37 H 9.280726 9.331941 7.031401 5.735405 5.865084 38 H 11.217497 10.981441 8.580648 7.388327 7.382917 39 H 13.427813 12.997914 10.609364 9.477107 9.302803 40 H 12.372923 11.386715 9.318699 8.419660 7.841546 41 H 9.908134 8.997590 6.901884 5.948623 5.402217 42 H 4.145737 2.666376 1.086333 2.176648 2.907517 43 H 3.904307 3.175094 1.092950 2.120433 3.562224 16 17 18 19 20 16 C 0.000000 17 C 1.346525 0.000000 18 C 2.412767 1.448526 0.000000 19 C 2.775082 2.382835 1.350886 0.000000 20 C 2.440256 2.729900 2.349680 1.336452 0.000000 21 C 2.639519 3.734469 4.059031 3.642728 2.644889 22 C 3.100375 4.137605 4.645945 4.582721 3.860398 23 C 4.748865 5.594355 6.315815 6.620366 6.126063 24 C 4.818061 5.539018 5.952695 6.136294 5.728113 25 C 6.054309 6.589498 6.809276 7.017302 6.771123 26 C 7.169459 7.705094 8.034702 8.338882 8.098544 27 C 8.358085 8.781954 8.976277 9.282902 9.144509 28 C 8.590096 8.895904 8.862530 9.090449 9.059082 29 C 7.693902 7.959035 7.776833 7.902375 7.901682 30 C 6.385708 6.755769 6.674097 6.776223 6.670654 31 C 9.946688 10.176217 10.057275 10.289187 10.331931 32 H 5.571609 6.224301 6.926043 6.563621 5.725585 33 H 5.521631 6.133575 6.029519 4.941215 3.929376 34 H 1.082038 2.111833 3.397738 3.856977 3.429581 35 H 3.307818 2.185033 1.088529 2.160084 3.326910 36 H 3.478727 4.387707 4.375336 3.699559 2.711155 37 H 5.577779 6.368234 7.177129 7.587402 7.136477 38 H 7.268678 7.894742 8.405287 8.762404 8.441845 39 H 9.242504 9.676318 9.941804 10.298886 10.152377 40 H 8.154076 8.316098 7.947261 7.997452 8.091969 41 H 5.794761 6.125645 5.889357 5.866622 5.780944 42 H 4.305713 5.247936 5.271404 4.269422 2.964865 43 H 4.680010 5.878811 6.294717 5.551954 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539836 1.475911 0.000000 26 C 6.093610 4.721439 3.029356 2.508523 1.400482 27 C 7.279006 5.973964 4.410655 3.779734 2.421918 28 C 7.450538 6.309413 5.210181 4.270647 2.794868 29 C 6.490751 5.521081 4.950602 3.765181 2.421881 30 C 5.131191 4.136215 3.768393 2.486044 1.399935 31 C 8.828703 7.727474 6.621499 5.706020 4.230254 32 H 6.302764 7.324383 9.050050 9.460067 10.887568 33 H 5.009515 6.461487 8.796842 8.608616 9.784793 34 H 2.960632 3.076421 4.312621 4.685142 6.013836 35 H 4.893701 5.287741 6.708804 6.258233 6.923974 36 H 1.085133 2.128776 4.479196 3.910620 4.947728 37 H 4.931998 3.482963 1.080081 2.211014 2.943518 38 H 6.288633 4.840918 2.738264 2.738073 2.162428 39 H 8.220257 6.865738 5.072240 4.653622 3.404637 40 H 6.951534 6.156801 5.889982 4.632703 3.404676 41 H 4.481560 3.742409 4.034332 2.678142 2.147181 42 H 2.758272 4.153794 6.487361 6.216868 7.367781 43 H 3.078046 4.113087 6.091159 6.147137 7.433744 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918119 13.235188 13.610273 12.727629 11.354129 33 H 11.055625 12.180053 12.174892 11.039782 9.791915 34 H 6.984667 8.246269 8.652087 7.900067 6.573208 35 H 8.102875 8.923334 8.717311 7.641414 6.671322 36 H 6.251251 7.320113 7.320557 6.249417 4.962110 37 H 2.923497 4.253714 5.283556 5.303811 4.304209 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084066 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610079 9.730556 9.775259 8.706415 7.439643 43 H 8.502346 9.727580 10.008327 9.124581 7.809130 31 32 33 34 35 31 C 0.000000 32 H 15.019087 0.000000 33 H 13.463599 4.165985 0.000000 34 H 10.040071 5.510421 6.080585 0.000000 35 H 9.822200 7.950810 7.025907 4.190723 0.000000 36 H 8.638309 6.873431 4.873734 3.970085 5.143642 37 H 6.623480 9.745328 9.774941 5.015296 7.510447 38 H 4.583317 11.782594 11.261595 6.924088 8.543968 39 H 2.675138 14.051051 13.152269 9.050261 9.876222 40 H 2.676101 13.192900 11.226406 8.483434 7.734850 41 H 4.596811 10.721473 8.920135 6.136668 5.917708 42 H 11.083037 5.194893 2.573189 4.782281 6.256882 43 H 11.371387 4.811171 3.529772 4.757747 7.318231 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589669 2.280469 0.000000 39 H 8.309996 4.707677 2.454498 0.000000 40 H 6.579927 6.321480 4.956013 4.302101 0.000000 41 H 4.182896 4.775453 4.295504 4.955130 2.476303 42 H 2.492786 7.493909 8.823866 10.686078 8.984369 43 H 3.219982 6.969500 8.507371 10.579520 9.580644 41 42 43 41 H 0.000000 42 H 6.645226 0.000000 43 H 7.209405 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251296 0.0642731 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1509974966 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1168717035 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000027 -0.000034 0.000022 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1806 1313. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2511 859. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 4 cycles NFock= 4 Conv=0.94D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001695 -0.000000357 0.000000165 2 9 -0.000000074 -0.000002540 -0.000000219 3 9 -0.000001211 0.000001159 -0.000000063 4 8 0.000001591 0.000000828 0.000000029 5 1 0.000001829 0.000000533 0.000000303 6 7 0.000000428 0.000002027 0.000000164 7 7 0.000001456 0.000001152 0.000000168 8 7 0.000000740 0.000001859 0.000000378 9 7 -0.000000084 0.000000093 -0.000000166 10 7 -0.000001770 -0.000001379 -0.000000164 11 6 0.000001230 0.000001372 0.000000385 12 6 -0.000000210 0.000002157 -0.000000183 13 6 0.000000470 0.000002017 0.000000033 14 6 0.000000218 0.000000129 0.000000221 15 6 -0.000000122 0.000000766 -0.000000120 16 6 0.000000160 -0.000000913 0.000000067 17 6 -0.000000627 -0.000001828 -0.000000110 18 6 -0.000001591 -0.000001510 -0.000000216 19 6 -0.000001618 -0.000000256 -0.000000290 20 6 -0.000001579 -0.000000255 0.000000047 21 6 0.000000461 0.000000674 -0.000000156 22 6 0.000000383 0.000000222 0.000000163 23 6 0.000001443 -0.000000768 -0.000000001 24 6 0.000000509 -0.000000484 0.000000073 25 6 -0.000000016 -0.000000671 -0.000000038 26 6 0.000000571 -0.000001044 -0.000000038 27 6 0.000000064 -0.000001200 0.000000017 28 6 -0.000000887 -0.000001072 -0.000000185 29 6 -0.000001419 -0.000000609 -0.000000231 30 6 -0.000001017 -0.000000477 -0.000000083 31 6 -0.000001380 -0.000001295 -0.000000333 32 1 0.000001771 0.000001067 0.000000287 33 1 -0.000000697 0.000002531 0.000000199 34 1 0.000000932 -0.000001063 0.000000035 35 1 -0.000002048 -0.000002086 -0.000000411 36 1 -0.000000509 0.000001043 0.000000092 37 1 0.000001993 -0.000001032 0.000000124 38 1 0.000001392 -0.000001045 0.000000067 39 1 0.000000570 -0.000001417 -0.000000071 40 1 -0.000002250 -0.000000642 -0.000000246 41 1 -0.000001425 -0.000000267 -0.000000135 42 1 -0.000000308 0.000002187 0.000000133 43 1 0.000000936 0.000002395 0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002540 RMS 0.000001020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000081 Search for a local minimum. Step number 112 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 112 DE= 9.41D-11 DEPred=-4.33D-11 R=-2.17D+00 Trust test=-2.17D+00 RLast= 2.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00194 0.00264 0.00301 0.00952 0.01113 Eigenvalues --- 0.01245 0.01543 0.01545 0.01589 0.01813 Eigenvalues --- 0.01879 0.01959 0.01984 0.02064 0.02098 Eigenvalues --- 0.02119 0.02146 0.02154 0.02163 0.02199 Eigenvalues --- 0.02213 0.02229 0.02241 0.02261 0.02386 Eigenvalues --- 0.02460 0.02548 0.02567 0.02600 0.02792 Eigenvalues --- 0.02943 0.03404 0.05062 0.05349 0.05586 Eigenvalues --- 0.05764 0.06072 0.06540 0.07044 0.07348 Eigenvalues --- 0.07681 0.08281 0.09183 0.10230 0.12250 Eigenvalues --- 0.13075 0.14824 0.15746 0.15867 0.15958 Eigenvalues --- 0.16000 0.16003 0.16010 0.16030 0.16124 Eigenvalues --- 0.16803 0.17838 0.19563 0.20420 0.20896 Eigenvalues --- 0.22001 0.22430 0.22829 0.22939 0.23821 Eigenvalues --- 0.23987 0.24423 0.24582 0.24813 0.25005 Eigenvalues --- 0.25062 0.25465 0.25809 0.26034 0.27978 Eigenvalues --- 0.29196 0.29855 0.30385 0.30754 0.32264 Eigenvalues --- 0.33208 0.34046 0.34383 0.34762 0.34953 Eigenvalues --- 0.35060 0.35189 0.35271 0.35341 0.35411 Eigenvalues --- 0.35423 0.35459 0.35612 0.35688 0.35784 Eigenvalues --- 0.36001 0.36209 0.36961 0.40753 0.41782 Eigenvalues --- 0.42461 0.42568 0.43843 0.45837 0.46640 Eigenvalues --- 0.46772 0.47892 0.48360 0.49103 0.50520 Eigenvalues --- 0.50901 0.51337 0.52325 0.52836 0.53209 Eigenvalues --- 0.54956 0.56252 0.56912 0.58461 0.61160 Eigenvalues --- 0.64848 0.68534 1.28504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.17748774D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.41980 0.58020 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 -0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 -0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 -0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 -0.00000 0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86816 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 -0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97083 0.00000 0.00001 0.00000 0.00001 2.97084 R22 2.77606 -0.00000 -0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 -0.00000 0.00000 -0.00000 2.79507 R24 2.77683 -0.00000 -0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54456 -0.00000 0.00000 -0.00000 0.00000 2.54456 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 0.00000 -0.00000 0.00000 -0.00000 2.73732 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 0.00000 2.05702 R31 2.52553 0.00000 0.00000 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0.00000 -0.00000 0.00000 0.02164 D91 0.00882 -0.00000 0.00000 -0.00000 0.00000 0.00882 D92 -3.12035 0.00000 0.00000 -0.00000 0.00000 -3.12035 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 0.00000 -0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 -0.00000 0.00000 -0.00000 -0.00685 D96 3.13579 -0.00000 -0.00000 0.00000 -0.00000 3.13579 D97 -0.00478 0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D99 3.12460 -0.00000 -0.00000 0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 -0.00000 0.00000 -0.00000 -0.01075 D101 -0.00133 0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 -0.00000 0.00000 -0.00000 3.13403 D104 -0.00419 0.00000 -0.00000 0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 -0.00000 0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 -0.00000 0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 -0.00000 0.00000 0.00088 D110 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 -0.00000 0.00000 0.00155 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 0.000020 0.000004 NO Predicted change in Energy=-4.577167D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702874 5.253429 7.299983 2 9 0 -1.095082 8.018753 3.886652 3 9 0 3.921135 9.708281 4.018105 4 8 0 3.114600 5.637899 4.848980 5 1 0 3.291237 5.419321 3.912290 6 7 0 5.239022 7.464272 0.932074 7 7 0 4.373466 6.037486 2.444567 8 7 0 4.968086 7.082791 3.068150 9 7 0 2.058792 7.509276 8.470582 10 7 0 -0.511705 9.399502 15.388689 11 6 0 4.559881 6.315740 1.166690 12 6 0 5.473119 7.920336 2.151344 13 6 0 4.956316 7.167513 4.518559 14 6 0 3.554946 6.926149 5.049150 15 6 0 2.442634 8.032167 4.944380 16 6 0 1.083253 7.559951 4.602636 17 6 0 0.139085 8.436368 4.210755 18 6 0 0.379433 9.855971 4.369458 19 6 0 1.668191 10.259563 4.336105 20 6 0 2.682292 9.397530 4.456956 21 6 0 3.103873 7.548838 6.300878 22 6 0 2.323015 6.880687 7.361966 23 6 0 1.047573 5.474339 8.868861 24 6 0 1.335557 6.724877 9.341058 25 6 0 0.939871 7.282836 10.648891 26 6 0 0.403865 6.470881 11.656252 27 6 0 0.026665 7.010270 12.875424 28 6 0 0.187882 8.381326 13.106353 29 6 0 0.728881 9.202110 12.110869 30 6 0 1.100504 8.651704 10.894281 31 6 0 -0.199009 8.944592 14.368645 32 1 0 4.193063 5.666435 0.385211 33 1 0 5.989635 8.831714 2.412222 34 1 0 0.852067 6.506197 4.686078 35 1 0 -0.453337 10.488392 4.671840 36 1 0 3.744869 8.323855 6.708293 37 1 0 0.485858 4.683656 9.344121 38 1 0 0.287478 5.404408 11.498589 39 1 0 -0.386120 6.374517 13.650266 40 1 0 0.854341 10.263543 12.292027 41 1 0 1.519957 9.281012 10.118627 42 1 0 5.344809 8.140576 4.805511 43 1 0 5.602129 6.386935 4.928634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208302 0.000000 3 F 5.961302 5.294736 0.000000 4 O 2.854506 4.931122 4.231886 0.000000 5 H 3.745249 5.098775 4.336259 0.977940 0.000000 6 N 7.611993 7.011267 4.036829 4.815699 4.105774 7 N 5.596595 5.992499 4.019373 2.743285 1.925501 8 N 5.649477 6.189344 2.981898 2.948640 2.508291 9 N 2.566286 5.587388 5.303631 4.211031 5.163803 10 N 9.355290 11.599296 12.208015 11.763725 12.728392 11 C 6.848962 6.502081 4.477487 4.013423 3.154575 12 C 6.916330 6.794280 3.014995 4.248455 3.757208 13 C 4.688808 6.143560 2.788827 2.416777 2.489221 14 C 3.360716 4.916091 2.989550 1.376067 1.905918 15 C 3.717190 3.692479 2.419362 2.488606 2.934673 16 C 3.602729 2.338435 3.607018 2.807372 3.151836 17 C 4.703177 1.342615 3.994844 4.134302 4.373525 18 C 5.614523 2.404718 3.562151 5.050071 5.326488 19 C 5.817831 3.585933 2.341110 4.869796 5.122679 20 C 5.120121 4.061383 1.350514 3.804655 4.061234 21 C 2.868783 4.866265 3.246870 2.399961 3.205511 22 C 1.742523 5.005636 4.661618 2.913113 3.869536 23 C 1.714526 5.990611 7.050778 4.523141 5.441017 24 C 2.542846 6.110047 6.627198 4.952301 5.916138 25 C 3.989467 7.100034 7.664075 6.408918 7.374511 26 C 4.706027 8.062843 9.010729 7.374340 8.331365 27 C 6.081258 9.114460 10.044813 8.708762 9.670901 28 C 6.767043 9.315596 9.914345 9.180211 10.145693 29 C 6.299632 8.506757 8.714329 8.433877 9.385727 30 C 4.982981 7.370759 7.506938 7.048778 7.999738 31 C 8.198037 10.560885 11.166579 10.608404 11.573449 32 H 7.361093 6.764464 5.441358 4.592290 3.648923 33 H 7.420961 7.282037 2.761507 4.940048 4.601737 34 H 3.020894 2.591968 4.485388 2.428895 2.780216 35 H 6.241892 2.669732 4.491320 6.024021 6.347774 36 H 3.734616 5.610693 3.030647 3.326957 4.057060 37 H 2.446277 6.588340 8.087919 5.294068 6.157609 38 H 4.433331 8.166263 9.363996 7.229414 8.159334 39 H 6.778409 9.926444 11.065485 9.500541 10.452920 40 H 7.123324 8.915697 8.841455 9.050099 9.981229 41 H 4.919313 6.875263 6.569977 6.601844 7.521218 42 H 5.274628 6.506254 2.259326 3.352478 3.524234 43 H 4.702375 6.971456 3.832251 2.599077 2.703600 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181992 6.620932 6.150785 0.000000 10 N 15.678320 14.237919 13.681775 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410900 12 C 1.322655 2.200077 1.340549 7.194398 14.602512 13 C 3.609829 2.432718 1.452929 4.912325 12.370965 14 C 4.480625 2.871158 2.438414 3.779512 11.382496 15 C 4.923504 3.735764 3.286254 3.585366 10.939896 16 C 5.545502 4.219083 4.204076 3.989392 11.057432 17 C 6.140364 5.177262 5.143634 4.763497 11.238211 18 C 6.414939 5.851354 5.517216 5.014623 11.064626 19 C 5.670265 5.359325 4.752778 4.981019 11.298286 20 C 4.764362 4.266108 3.537182 4.479224 11.388785 21 C 5.778414 4.332111 3.760721 2.408605 9.954179 22 C 7.084291 5.394085 5.047188 1.301525 8.877407 23 C 9.193513 7.256050 7.183718 2.306980 7.768295 24 C 9.300256 7.567231 7.257600 1.376982 6.865846 25 C 10.626954 8.980612 8.586860 2.459327 5.390087 26 C 11.805658 10.039955 9.744847 3.737050 4.831788 27 C 13.039110 11.342123 10.982055 4.876595 3.509242 28 C 13.212421 11.691295 11.193841 5.074559 2.595220 29 C 12.178953 10.804408 10.209463 4.229189 3.510289 30 C 10.852783 9.431017 8.869499 2.845659 4.833025 31 C 14.570688 13.097420 12.564488 6.476491 1.159833 32 H 2.150652 2.100278 3.131275 8.562966 16.160909 33 H 2.150385 3.228120 2.128975 7.341941 14.525100 34 H 5.852848 4.200513 4.460018 4.096928 11.170362 35 H 7.452121 6.933205 6.600134 5.442092 10.772184 36 H 6.027942 4.878727 4.035734 2.571392 9.727524 37 H 10.054200 8.034314 8.076759 3.349824 7.731180 38 H 11.849560 9.953461 9.787613 4.091069 5.633148 39 H 13.949273 12.179283 11.880672 5.839041 3.491192 40 H 12.494394 11.279018 10.588673 4.862111 3.493132 41 H 10.075949 8.806485 8.150522 2.479001 5.649358 42 H 3.933458 3.307650 2.068635 4.962781 12.160893 43 H 4.155117 2.793263 2.085097 5.134227 12.484683 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537229 0.000000 14 C 4.056598 3.614564 1.517768 0.000000 15 C 4.658304 4.122789 2.692127 1.572098 0.000000 16 C 5.043880 5.040797 3.893802 2.590434 1.479085 17 C 5.771207 5.741026 4.991037 3.827764 2.451106 18 C 6.345637 5.883226 5.310169 4.373754 2.813111 19 C 5.827590 4.972186 4.517281 3.896143 2.435375 20 C 4.883505 3.909816 3.185585 2.686996 1.469433 21 C 5.477260 4.792699 2.598771 1.469024 1.584592 22 C 6.610914 6.176941 3.886066 2.620847 2.680473 23 C 8.506921 8.407936 6.088534 4.794254 4.887764 24 C 8.796815 8.380962 6.046679 4.835978 4.718624 25 C 10.195680 9.652204 7.329809 6.190553 5.946532 26 C 11.283946 10.869293 8.494514 7.334193 7.186336 27 C 12.574850 12.062253 9.703781 8.585244 8.353600 28 C 12.881637 12.172036 9.897551 8.852863 8.474882 29 C 11.949173 11.105983 8.924907 7.939428 7.460850 30 C 10.585369 9.802734 7.597364 6.570189 6.130780 31 C 14.277587 13.508685 11.258755 10.247891 9.829932 32 H 1.080213 3.136533 4.463222 4.873027 5.426482 33 H 3.150503 1.079563 2.876451 4.063530 4.430837 34 H 5.115687 5.456994 4.160559 2.759300 2.219281 35 H 7.404691 6.933303 6.349494 5.375712 3.807094 36 H 5.950306 4.890344 2.756750 2.177708 2.211852 37 H 9.280719 9.331930 7.031400 5.735404 5.865085 38 H 11.217490 10.981427 8.580641 7.388322 7.382917 39 H 13.427809 12.997901 10.609361 9.477104 9.302801 40 H 12.372926 11.386710 9.318712 8.419664 7.841532 41 H 9.908136 8.997585 6.901899 5.948627 5.402202 42 H 4.145739 2.666377 1.086333 2.176649 2.907517 43 H 3.904302 3.175106 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775085 2.382838 1.350887 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639518 3.734474 4.059042 3.642738 2.644889 22 C 3.100373 4.137611 4.645958 4.582732 3.860397 23 C 4.748866 5.594366 6.315832 6.620379 6.126063 24 C 4.818055 5.539022 5.952708 6.136303 5.728109 25 C 6.054300 6.589499 6.809287 7.017309 6.771117 26 C 7.169459 7.705107 8.034724 8.338896 8.098541 27 C 8.358083 8.781964 8.976297 9.282913 9.144505 28 C 8.590084 8.895902 8.862539 9.090453 9.059074 29 C 7.693882 7.959021 7.776830 7.902371 7.901670 30 C 6.385689 6.755755 6.674093 6.776219 6.670642 31 C 9.946676 10.176214 10.057283 10.289190 10.331922 32 H 5.571624 6.224311 6.926053 6.563639 5.725609 33 H 5.521583 6.133511 6.029448 4.941149 3.929326 34 H 1.082038 2.111833 3.397737 3.856980 3.429581 35 H 3.307819 2.185032 1.088529 2.160084 3.326909 36 H 3.478727 4.387714 4.375350 3.699572 2.711156 37 H 5.577781 6.368246 7.177148 7.587416 7.136478 38 H 7.268685 7.894766 8.405318 8.762424 8.441845 39 H 9.242506 9.676335 9.941830 10.298902 10.152375 40 H 8.154051 8.316076 7.947248 7.997441 8.091954 41 H 5.794733 6.125618 5.889339 5.866609 5.780927 42 H 4.305710 5.247932 5.271402 4.269422 2.964864 43 H 4.680009 5.878808 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093609 4.721437 3.029357 2.508522 1.400482 27 C 7.279005 5.973963 4.410655 3.779733 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490754 5.521082 4.950601 3.765181 2.421881 30 C 5.131194 4.136216 3.768391 2.486044 1.399935 31 C 8.828704 7.727474 6.621498 5.706019 4.230254 32 H 6.302768 7.324383 9.050046 9.460065 10.887568 33 H 5.009495 6.461469 8.796826 8.608599 9.784777 34 H 2.960627 3.076411 4.312613 4.685128 6.013819 35 H 4.893719 5.287763 6.708833 6.258258 6.923999 36 H 1.085133 2.128777 4.479196 3.910622 4.947731 37 H 4.931998 3.482963 1.080081 2.211013 2.943517 38 H 6.288629 4.840915 2.738266 2.738073 2.162428 39 H 8.220255 6.865737 5.072241 4.653622 3.404636 40 H 6.951538 6.156802 5.889981 4.632703 3.404676 41 H 4.481566 3.742412 4.034330 2.678142 2.147181 42 H 2.758272 4.153796 6.487362 6.216872 7.367787 43 H 3.078044 4.113088 6.091158 6.147140 7.433750 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918117 13.235187 13.610274 12.727631 11.354131 33 H 11.055607 12.180036 12.174877 11.039768 9.791901 34 H 6.984659 8.246258 8.652068 7.900041 6.573181 35 H 8.102913 8.923370 8.717333 7.641421 6.671328 36 H 6.251249 7.320112 7.320562 6.249427 4.962120 37 H 2.923499 4.253714 5.283553 5.303808 4.304206 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610079 9.730557 9.775266 8.706428 7.439657 43 H 8.502343 9.727580 10.008335 9.124596 7.809145 31 32 33 34 35 31 C 0.000000 32 H 15.019088 0.000000 33 H 13.463584 4.165985 0.000000 34 H 10.040051 5.510436 6.080547 0.000000 35 H 9.822221 7.950816 7.025834 4.190723 0.000000 36 H 8.638314 6.873436 4.873718 3.970080 5.143665 37 H 6.623477 9.745322 9.774926 5.015290 7.510477 38 H 4.583317 11.782589 11.261576 6.924089 8.544015 39 H 2.675138 14.051049 13.152251 9.050255 9.876266 40 H 2.676101 13.192904 11.226394 8.483402 7.734845 41 H 4.596811 10.721476 8.920122 6.136633 5.917698 42 H 11.083045 5.194895 2.573190 4.782278 6.256884 43 H 11.371395 4.811162 3.529793 4.757746 7.318235 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589662 2.280475 0.000000 39 H 8.309992 4.707679 2.454498 0.000000 40 H 6.579940 6.321476 4.956013 4.302101 0.000000 41 H 4.182913 4.775448 4.295504 4.955130 2.476303 42 H 2.492786 7.493909 8.823859 10.686075 8.984387 43 H 3.219979 6.969499 8.507360 10.579516 9.580665 41 42 43 41 H 0.000000 42 H 6.645246 0.000000 43 H 7.209428 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251297 0.0642732 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1510783948 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1169526042 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000020 0.000021 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2343 1474. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3403 2646. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001671 -0.000000280 0.000000122 2 9 -0.000000220 -0.000002605 -0.000000217 3 9 -0.000001194 0.000001164 -0.000000150 4 8 0.000001606 0.000000655 0.000000181 5 1 0.000001752 0.000000576 0.000000156 6 7 0.000000589 0.000001817 0.000000256 7 7 0.000001075 0.000001391 0.000000193 8 7 0.000000628 0.000001923 0.000000159 9 7 0.000000036 0.000000001 -0.000000124 10 7 -0.000001789 -0.000001367 -0.000000146 11 6 0.000001230 0.000001359 0.000000205 12 6 0.000000097 0.000002068 0.000000081 13 6 0.000000324 0.000001901 0.000000267 14 6 0.000000381 0.000000837 0.000000103 15 6 -0.000000128 0.000000009 0.000000176 16 6 0.000000103 -0.000000893 -0.000000091 17 6 -0.000000291 -0.000001724 -0.000000181 18 6 -0.000001474 -0.000001292 -0.000000218 19 6 -0.000002083 -0.000000630 -0.000000220 20 6 -0.000001354 0.000000177 -0.000000033 21 6 0.000000151 0.000000641 -0.000000024 22 6 0.000000475 0.000000226 0.000000082 23 6 0.000001454 -0.000000746 0.000000059 24 6 0.000000477 -0.000000447 0.000000025 25 6 0.000000030 -0.000000648 -0.000000040 26 6 0.000000485 -0.000000991 0.000000027 27 6 0.000000083 -0.000000909 -0.000000032 28 6 -0.000000945 -0.000000983 -0.000000005 29 6 -0.000001497 -0.000000844 0.000000061 30 6 -0.000000945 -0.000000484 -0.000000082 31 6 -0.000001252 -0.000001436 -0.000000671 32 1 0.000001732 0.000001070 0.000000234 33 1 -0.000000647 0.000002454 0.000000130 34 1 0.000000918 -0.000001063 -0.000000021 35 1 -0.000001946 -0.000002115 -0.000000285 36 1 -0.000000523 0.000001121 0.000000055 37 1 0.000001981 -0.000001082 0.000000120 38 1 0.000001294 -0.000001085 0.000000002 39 1 0.000000488 -0.000001416 -0.000000119 40 1 -0.000002166 -0.000000662 -0.000000246 41 1 -0.000001342 -0.000000270 -0.000000156 42 1 -0.000000297 0.000002203 0.000000115 43 1 0.000001032 0.000002380 0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002605 RMS 0.000001003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000107 Search for a local minimum. Step number 113 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 113 DE= -6.78D-11 DEPred=-4.58D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00105 0.00214 0.00287 0.00953 0.01115 Eigenvalues --- 0.01257 0.01541 0.01580 0.01594 0.01814 Eigenvalues --- 0.01880 0.01973 0.02014 0.02079 0.02099 Eigenvalues --- 0.02125 0.02153 0.02160 0.02166 0.02199 Eigenvalues --- 0.02213 0.02230 0.02243 0.02265 0.02385 Eigenvalues --- 0.02462 0.02549 0.02588 0.02607 0.02831 Eigenvalues --- 0.02924 0.03410 0.05077 0.05322 0.05621 Eigenvalues --- 0.05846 0.06208 0.06561 0.07131 0.07369 Eigenvalues --- 0.07705 0.08283 0.09228 0.10293 0.12206 Eigenvalues --- 0.13144 0.15259 0.15814 0.15883 0.15975 Eigenvalues --- 0.16002 0.16007 0.16010 0.16056 0.16140 Eigenvalues --- 0.16883 0.17941 0.19578 0.20603 0.20912 Eigenvalues --- 0.22011 0.22677 0.22836 0.22947 0.23830 Eigenvalues --- 0.24019 0.24438 0.24608 0.24893 0.25001 Eigenvalues --- 0.25062 0.25621 0.25863 0.26067 0.28000 Eigenvalues --- 0.29197 0.30294 0.30579 0.31133 0.32405 Eigenvalues --- 0.33257 0.34101 0.34479 0.34790 0.34988 Eigenvalues --- 0.35070 0.35208 0.35276 0.35343 0.35417 Eigenvalues --- 0.35425 0.35464 0.35614 0.35688 0.35785 Eigenvalues --- 0.36003 0.36219 0.37022 0.40950 0.41858 Eigenvalues --- 0.42523 0.42613 0.43979 0.45836 0.46656 Eigenvalues --- 0.46887 0.48009 0.48560 0.49192 0.50654 Eigenvalues --- 0.51222 0.51447 0.52494 0.52921 0.53347 Eigenvalues --- 0.54984 0.56383 0.56924 0.58522 0.61189 Eigenvalues --- 0.64838 0.68788 1.28729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-2.33519186D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.38283 0.61717 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002905 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 -0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 -0.00000 0.00000 -0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 0.00000 2.60039 R7 2.56014 0.00000 -0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 0.00000 2.49946 R9 2.55993 0.00000 -0.00000 0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 -0.00000 0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 -0.00000 0.00000 2.74564 R13 2.45953 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0.00882 0.00000 -0.00000 -0.00000 -0.00000 0.00882 D92 -3.12035 -0.00000 -0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 -0.00000 0.00000 0.00000 3.13435 D94 -0.00620 -0.00000 -0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 -0.00000 0.00000 3.12459 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 -0.00000 0.00000 0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 -0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 -0.00000 0.00000 0.00000 -3.14004 D107 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 0.00000 0.00000 -0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-5.314877D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702846 5.253441 7.299976 2 9 0 -1.095082 8.018716 3.886604 3 9 0 3.921121 9.708285 4.018106 4 8 0 3.114606 5.637900 4.848988 5 1 0 3.291245 5.419322 3.912298 6 7 0 5.239042 7.464279 0.932087 7 7 0 4.373472 6.037497 2.444577 8 7 0 4.968092 7.082801 3.068162 9 7 0 2.058784 7.509280 8.470584 10 7 0 -0.511660 9.399493 15.388714 11 6 0 4.559897 6.315749 1.166700 12 6 0 5.473133 7.920343 2.151359 13 6 0 4.956313 7.167525 4.518571 14 6 0 3.554943 6.926154 5.049154 15 6 0 2.442622 8.032163 4.944370 16 6 0 1.083248 7.559935 4.602615 17 6 0 0.139078 8.436343 4.210718 18 6 0 0.379413 9.855949 4.369417 19 6 0 1.668168 10.259551 4.336076 20 6 0 2.682275 9.397526 4.456943 21 6 0 3.103855 7.548847 6.300876 22 6 0 2.322998 6.880694 7.361964 23 6 0 1.047550 5.474349 8.868857 24 6 0 1.335546 6.724882 9.341059 25 6 0 0.939871 7.282838 10.648896 26 6 0 0.403837 6.470888 11.656246 27 6 0 0.026648 7.010274 12.875423 28 6 0 0.187904 8.381322 13.106368 29 6 0 0.728931 9.202102 12.110895 30 6 0 1.100542 8.651699 10.894302 31 6 0 -0.198974 8.944586 14.368665 32 1 0 4.193081 5.666445 0.385220 33 1 0 5.989650 8.831720 2.412238 34 1 0 0.852069 6.506180 4.686059 35 1 0 -0.453366 10.488364 4.671785 36 1 0 3.744841 8.323871 6.708291 37 1 0 0.485833 4.683666 9.344115 38 1 0 0.287418 5.404420 11.498570 39 1 0 -0.386159 6.374524 13.650256 40 1 0 0.854422 10.263529 12.292066 41 1 0 1.520016 9.281004 10.118657 42 1 0 5.344800 8.140590 4.805523 43 1 0 5.602129 6.386951 4.928651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208287 0.000000 3 F 5.961296 5.294736 0.000000 4 O 2.854508 4.931120 4.231886 0.000000 5 H 3.745249 5.098763 4.336258 0.977940 0.000000 6 N 7.611997 7.011255 4.036829 4.815703 4.105779 7 N 5.596596 5.992476 4.019365 2.743286 1.925503 8 N 5.649481 6.189335 2.981897 2.948642 2.508295 9 N 2.566286 5.587421 5.303629 4.211030 5.163802 10 N 9.355291 11.599373 12.208015 11.763724 12.728392 11 C 6.848964 6.502058 4.477482 4.013426 3.154578 12 C 6.916335 6.794277 3.014999 4.248458 3.757213 13 C 4.688815 6.143557 2.788826 2.416777 2.489223 14 C 3.360719 4.916091 2.989548 1.376067 1.905917 15 C 3.717182 3.692479 2.419361 2.488605 2.934668 16 C 3.602717 2.338435 3.607018 2.807371 3.151827 17 C 4.703163 1.342615 3.994844 4.134300 4.373514 18 C 5.614510 2.404717 3.562151 5.050070 5.326479 19 C 5.817821 3.585933 2.341110 4.869796 5.122673 20 C 5.120113 4.061383 1.350514 3.804654 4.061230 21 C 2.868783 4.866268 3.246865 2.399960 3.205510 22 C 1.742522 5.005646 4.661615 2.913113 3.869535 23 C 1.714526 5.990619 7.050773 4.523142 5.441017 24 C 2.542846 6.110077 6.627196 4.952301 5.916138 25 C 3.989468 7.100081 7.664074 6.408918 7.374511 26 C 4.706027 8.062870 9.010728 7.374341 8.331365 27 C 6.081259 9.114500 10.044812 8.708762 9.670901 28 C 6.767043 9.315664 9.914346 9.180211 10.145693 29 C 6.299633 8.506844 8.714330 8.433876 9.385727 30 C 4.982982 7.370839 7.506938 7.048777 7.999739 31 C 8.198038 10.560959 11.166579 10.608403 11.573449 32 H 7.361093 6.764432 5.441350 4.592292 3.648925 33 H 7.420967 7.282044 2.761520 4.940052 4.601742 34 H 3.020883 2.591968 4.485389 2.428894 2.780206 35 H 6.241879 2.669732 4.491320 6.024021 6.347765 36 H 3.734619 5.610695 3.030639 3.326957 4.057059 37 H 2.446276 6.588344 8.087915 5.294070 6.157610 38 H 4.433331 8.166265 9.363995 7.229416 8.159334 39 H 6.778409 9.926472 11.065484 9.500542 10.452920 40 H 7.123325 8.915803 8.841457 9.050098 9.981230 41 H 4.919314 6.875362 6.569978 6.601843 7.521219 42 H 5.274633 6.506255 2.259327 3.352478 3.524235 43 H 4.702386 6.971453 3.832250 2.599075 2.703601 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181993 6.620928 6.150782 0.000000 10 N 15.678319 14.237915 13.681767 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811965 15.410899 12 C 1.322655 2.200077 1.340549 7.194398 14.602507 13 C 3.609829 2.432718 1.452929 4.912319 12.370951 14 C 4.480626 2.871154 2.438414 3.779512 11.382493 15 C 4.923503 3.735753 3.286251 3.585376 10.939912 16 C 5.545498 4.219066 4.204071 3.989413 11.057470 17 C 6.140355 5.177240 5.143626 4.763525 11.238269 18 C 6.414929 5.851333 5.517209 5.014650 11.064686 19 C 5.670258 5.359308 4.752772 4.981036 11.298325 20 C 4.764359 4.266095 3.537178 4.479233 11.388803 21 C 5.778414 4.332107 3.760720 2.408604 9.954177 22 C 7.084292 5.394082 5.047188 1.301525 8.877407 23 C 9.193516 7.256050 7.183720 2.306980 7.768296 24 C 9.300258 7.567230 7.257599 1.376982 6.865846 25 C 10.626955 8.980610 8.586857 2.459327 5.390087 26 C 11.805661 10.039955 9.744848 3.737051 4.831788 27 C 13.039112 11.342122 10.982053 4.876596 3.509242 28 C 13.212421 11.691291 11.193835 5.074558 2.595219 29 C 12.178952 10.804403 10.209454 4.229187 3.510288 30 C 10.852782 9.431012 8.869490 2.845656 4.833025 31 C 14.570688 13.097416 12.564481 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562965 16.160911 33 H 2.150385 3.228120 2.128975 7.341942 14.525093 34 H 5.852845 4.200498 4.460014 4.096949 11.170400 35 H 7.452110 6.933184 6.600127 5.442124 10.772261 36 H 6.027941 4.878724 4.035733 2.571386 9.727513 37 H 10.054204 8.034315 8.076762 3.349824 7.731183 38 H 11.849564 9.953463 9.787618 4.091073 5.633147 39 H 13.949275 12.179283 11.880673 5.839043 3.491192 40 H 12.494391 11.279011 10.588660 4.862108 3.493131 41 H 10.075948 8.806479 8.150510 2.478996 5.649357 42 H 3.933458 3.307650 2.068635 4.962774 12.160875 43 H 4.155116 2.793267 2.085097 5.134219 12.484660 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537229 0.000000 14 C 4.056596 3.614566 1.517768 0.000000 15 C 4.658296 4.122792 2.692127 1.572098 0.000000 16 C 5.043867 5.040798 3.893801 2.590434 1.479085 17 C 5.771187 5.741024 4.991035 3.827764 2.451106 18 C 6.345617 5.883225 5.310168 4.373754 2.813111 19 C 5.827573 4.972186 4.517281 3.896143 2.435376 20 C 4.883494 3.909818 3.185585 2.686995 1.469434 21 C 5.477257 4.792700 2.598772 1.469024 1.584592 22 C 6.610912 6.176943 3.886065 2.620847 2.680475 23 C 8.506923 8.407940 6.088535 4.794255 4.887763 24 C 8.796816 8.380963 6.046675 4.835978 4.718630 25 C 10.195680 9.652203 7.329802 6.190552 5.946542 26 C 11.283948 10.869295 8.494514 7.334194 7.186341 27 C 12.574851 12.062254 9.703778 8.585244 8.353609 28 C 12.881637 12.172032 9.897540 8.852861 8.474896 29 C 11.949173 11.105977 8.924890 7.939425 7.460869 30 C 10.585369 9.802729 7.597348 6.570186 6.130798 31 C 14.277587 13.508680 11.258743 10.247889 9.829947 32 H 1.080213 3.136533 4.463222 4.873025 5.426471 33 H 3.150503 1.079563 2.876451 4.063534 4.430846 34 H 5.115675 5.456995 4.160558 2.759300 2.219281 35 H 7.404670 6.933301 6.349494 5.375712 3.807095 36 H 5.950302 4.890344 2.756751 2.177707 2.211851 37 H 9.280722 9.331933 7.031403 5.735405 5.865084 38 H 11.217492 10.981433 8.580648 7.388326 7.382918 39 H 13.427810 12.997904 10.609361 9.477106 9.302807 40 H 12.372924 11.386701 9.318690 8.419658 7.841556 41 H 9.908135 8.997576 6.901877 5.948622 5.402226 42 H 4.145739 2.666377 1.086333 2.176649 2.907520 43 H 3.904304 3.175104 1.092950 2.120432 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775085 2.382838 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639520 3.734476 4.059044 3.642739 2.644888 22 C 3.100380 4.137620 4.645966 4.582736 3.860397 23 C 4.748870 5.594371 6.315836 6.620379 6.126061 24 C 4.818072 5.539046 5.952730 6.136316 5.728114 25 C 6.054326 6.589536 6.809323 7.017331 6.771127 26 C 7.169473 7.705128 8.034744 8.338908 8.098547 27 C 8.358103 8.781994 8.976327 9.282932 9.144513 28 C 8.590118 8.895954 8.862591 9.090486 9.059090 29 C 7.693928 7.959090 7.776900 7.902416 7.901691 30 C 6.385732 6.755819 6.674157 6.776261 6.670662 31 C 9.946712 10.176270 10.057339 10.289227 10.331939 32 H 5.571605 6.224284 6.926026 6.563617 5.725595 33 H 5.521591 6.133518 6.029457 4.941160 3.929337 34 H 1.082038 2.111833 3.397737 3.856980 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478728 4.387716 4.375352 3.699572 2.711153 37 H 5.577782 6.368248 7.177148 7.587414 7.136475 38 H 7.268686 7.894767 8.405320 8.762425 8.441845 39 H 9.242520 9.676355 9.941851 10.298915 10.152381 40 H 8.154105 8.316159 7.947334 7.997498 8.091981 41 H 5.794788 6.125699 5.889423 5.866664 5.780954 42 H 4.305712 5.247933 5.271406 4.269426 2.964867 43 H 4.680008 5.878806 6.294716 5.551957 4.220382 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093611 4.721439 3.029356 2.508523 1.400482 27 C 7.279006 5.973964 4.410655 3.779734 2.421918 28 C 7.450538 6.309413 5.210181 4.270647 2.794868 29 C 6.490751 5.521081 4.950603 3.765181 2.421881 30 C 5.131190 4.136215 3.768394 2.486044 1.399935 31 C 8.828702 7.727474 6.621499 5.706019 4.230254 32 H 6.302764 7.324381 9.050047 9.460066 10.887569 33 H 5.009499 6.461472 8.796830 8.608601 9.784777 34 H 2.960629 3.076419 4.312619 4.685147 6.013845 35 H 4.893723 5.287773 6.708838 6.258285 6.924043 36 H 1.085133 2.128776 4.479196 3.910619 4.947725 37 H 4.931998 3.482963 1.080081 2.211014 2.943518 38 H 6.288634 4.840918 2.738263 2.738074 2.162428 39 H 8.220257 6.865738 5.072240 4.653622 3.404636 40 H 6.951533 6.156800 5.889983 4.632703 3.404676 41 H 4.481559 3.742409 4.034333 2.678142 2.147181 42 H 2.758273 4.153795 6.487363 6.216867 7.367778 43 H 3.078047 4.113088 6.091162 6.147135 7.433739 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918118 13.235188 13.610276 12.727634 11.354133 33 H 11.055611 12.180037 12.174873 11.039760 9.791895 34 H 6.984673 8.246278 8.652102 7.900085 6.573224 35 H 8.102939 8.923408 8.717399 7.641509 6.671409 36 H 6.251249 7.320110 7.320553 6.249411 4.962104 37 H 2.923497 4.253714 5.283556 5.303812 4.304210 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392692 2.145006 1.083332 42 H 8.610077 9.730551 9.775252 8.706407 7.439636 43 H 8.502342 9.727574 10.008317 9.124569 7.809120 31 32 33 34 35 31 C 0.000000 32 H 15.019090 0.000000 33 H 13.463579 4.165985 0.000000 34 H 10.040088 5.510420 6.080554 0.000000 35 H 9.822294 7.950787 7.025843 4.190723 0.000000 36 H 8.638304 6.873431 4.873720 3.970082 5.143669 37 H 6.623480 9.745324 9.774931 5.015293 7.510478 38 H 4.583316 11.782589 11.261584 6.924089 8.544018 39 H 2.675138 14.051050 13.152255 9.050269 9.876292 40 H 2.676101 13.192907 11.226382 8.483455 7.734956 41 H 4.596810 10.721479 8.920112 6.136686 5.917802 42 H 11.083028 5.194895 2.573190 4.782279 6.256889 43 H 11.371374 4.811165 3.529788 4.757744 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589670 2.280468 0.000000 39 H 8.309994 4.707677 2.454498 0.000000 40 H 6.579919 6.321482 4.956013 4.302101 0.000000 41 H 4.182888 4.775454 4.295504 4.955130 2.476302 42 H 2.492787 7.493910 8.823867 10.686074 8.984358 43 H 3.219984 6.969504 8.507371 10.579515 9.580629 41 42 43 41 H 0.000000 42 H 6.645217 0.000000 43 H 7.209394 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251289 0.0642730 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1505912370 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1164654568 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000008 -0.000011 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1874 1313. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3071 2924. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001681 -0.000000376 0.000000161 2 9 -0.000000101 -0.000002562 -0.000000173 3 9 -0.000001412 0.000001103 -0.000000022 4 8 0.000001620 0.000000649 0.000000053 5 1 0.000001759 0.000000570 0.000000267 6 7 0.000000417 0.000001975 0.000000073 7 7 0.000001466 0.000001333 0.000000180 8 7 0.000000531 0.000001810 0.000000202 9 7 -0.000000080 0.000000048 -0.000000069 10 7 -0.000001785 -0.000001405 -0.000000234 11 6 0.000001207 0.000001273 0.000000389 12 6 -0.000000034 0.000002095 0.000000166 13 6 0.000000477 0.000001990 0.000000109 14 6 0.000000187 0.000000498 0.000000090 15 6 0.000000007 0.000000487 0.000000081 16 6 0.000000092 -0.000000915 -0.000000032 17 6 -0.000000564 -0.000001873 -0.000000237 18 6 -0.000001477 -0.000001314 -0.000000257 19 6 -0.000001702 -0.000000648 -0.000000193 20 6 -0.000001350 0.000000206 -0.000000181 21 6 0.000000333 0.000000688 0.000000018 22 6 0.000000404 0.000000217 0.000000093 23 6 0.000001533 -0.000000665 0.000000058 24 6 0.000000425 -0.000000514 0.000000058 25 6 0.000000053 -0.000000643 -0.000000048 26 6 0.000000598 -0.000000987 -0.000000080 27 6 0.000000126 -0.000001147 -0.000000025 28 6 -0.000000918 -0.000001076 -0.000000159 29 6 -0.000001467 -0.000000669 -0.000000191 30 6 -0.000001004 -0.000000575 -0.000000133 31 6 -0.000001373 -0.000001232 -0.000000211 32 1 0.000001760 0.000001056 0.000000219 33 1 -0.000000691 0.000002553 0.000000147 34 1 0.000000911 -0.000001134 0.000000008 35 1 -0.000002035 -0.000002061 -0.000000300 36 1 -0.000000490 0.000001098 0.000000089 37 1 0.000001990 -0.000001054 0.000000106 38 1 0.000001365 -0.000001074 0.000000050 39 1 0.000000543 -0.000001432 -0.000000054 40 1 -0.000002258 -0.000000615 -0.000000249 41 1 -0.000001427 -0.000000257 -0.000000162 42 1 -0.000000316 0.000002193 0.000000125 43 1 0.000000998 0.000002389 0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002562 RMS 0.000001013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000047 Search for a local minimum. Step number 114 out of a maximum of 246 All quantities 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 17 18 19 20 21 22 114 DE= -4.18D-11 DEPred=-5.31D-11 R= 7.87D-01 Trust test= 7.87D-01 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00196 0.00271 0.00299 0.00919 0.01113 Eigenvalues --- 0.01250 0.01499 0.01544 0.01590 0.01814 Eigenvalues --- 0.01880 0.01942 0.01983 0.02071 0.02098 Eigenvalues --- 0.02117 0.02146 0.02154 0.02163 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02256 0.02381 Eigenvalues --- 0.02462 0.02551 0.02568 0.02604 0.02766 Eigenvalues --- 0.02943 0.03406 0.05059 0.05283 0.05627 Eigenvalues --- 0.05788 0.06118 0.06552 0.06977 0.07344 Eigenvalues --- 0.07649 0.08274 0.09184 0.10231 0.12237 Eigenvalues --- 0.13032 0.14886 0.15815 0.15876 0.15965 Eigenvalues --- 0.16001 0.16009 0.16010 0.16028 0.16130 Eigenvalues --- 0.16791 0.17801 0.19551 0.20477 0.20911 Eigenvalues --- 0.22023 0.22662 0.22830 0.22949 0.23843 Eigenvalues --- 0.23968 0.24402 0.24552 0.24821 0.25004 Eigenvalues --- 0.25072 0.25541 0.25755 0.26037 0.27973 Eigenvalues --- 0.29232 0.29839 0.30381 0.30777 0.32237 Eigenvalues --- 0.33257 0.34283 0.34510 0.34744 0.35016 Eigenvalues --- 0.35087 0.35202 0.35270 0.35343 0.35420 Eigenvalues --- 0.35433 0.35473 0.35632 0.35700 0.35785 Eigenvalues --- 0.36001 0.36261 0.37228 0.40805 0.41711 Eigenvalues --- 0.42476 0.42554 0.43822 0.45838 0.46648 Eigenvalues --- 0.46784 0.47906 0.48314 0.49055 0.50490 Eigenvalues --- 0.51047 0.51336 0.52330 0.52839 0.53378 Eigenvalues --- 0.55096 0.56372 0.56903 0.58454 0.61156 Eigenvalues --- 0.64828 0.69217 1.28711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-3.70549209D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.72049 0.27951 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 -0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 -0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 0.00000 -0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 -0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 -0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 -0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 0.00000 -0.00000 0.00000 0.00000 2.06538 R21 2.97084 -0.00000 -0.00000 -0.00000 -0.00000 2.97083 R22 2.77605 -0.00000 -0.00000 0.00000 0.00000 2.77605 R23 2.79507 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 -0.00000 -0.00000 0.00000 0.00000 2.77683 R25 2.99444 0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 -0.00000 -0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 -0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 -0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 -0.00000 -0.00000 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-0.00183 D109 0.00088 0.00000 0.00000 -0.00000 0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 -0.00000 0.00000 0.00155 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 0.000010 0.000004 NO Predicted change in Energy=-6.481473D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702857 5.253436 7.299979 2 9 0 -1.095084 8.018729 3.886624 3 9 0 3.921123 9.708283 4.018100 4 8 0 3.114603 5.637900 4.848984 5 1 0 3.291242 5.419322 3.912294 6 7 0 5.239040 7.464275 0.932082 7 7 0 4.373471 6.037494 2.444573 8 7 0 4.968090 7.082798 3.068157 9 7 0 2.058785 7.509279 8.470582 10 7 0 -0.511674 9.399496 15.388705 11 6 0 4.559894 6.315745 1.166696 12 6 0 5.473131 7.920340 2.151354 13 6 0 4.956313 7.167522 4.518566 14 6 0 3.554943 6.926153 5.049152 15 6 0 2.442625 8.032165 4.944374 16 6 0 1.083249 7.559941 4.602623 17 6 0 0.139079 8.436352 4.210733 18 6 0 0.379417 9.855956 4.369434 19 6 0 1.668174 10.259554 4.336087 20 6 0 2.682280 9.397528 4.456946 21 6 0 3.103861 7.548844 6.300876 22 6 0 2.323004 6.880692 7.361964 23 6 0 1.047559 5.474345 8.868859 24 6 0 1.335549 6.724880 9.341058 25 6 0 0.939870 7.282838 10.648894 26 6 0 0.403844 6.470886 11.656247 27 6 0 0.026652 7.010273 12.875422 28 6 0 0.187897 8.381324 13.106362 29 6 0 0.728915 9.202104 12.110886 30 6 0 1.100531 8.651700 10.894295 31 6 0 -0.198985 8.944588 14.368658 32 1 0 4.193079 5.666440 0.385217 33 1 0 5.989648 8.831717 2.412232 34 1 0 0.852068 6.506186 4.686067 35 1 0 -0.453357 10.488373 4.671810 36 1 0 3.744851 8.323865 6.708292 37 1 0 0.485844 4.683662 9.344118 38 1 0 0.287434 5.404417 11.498575 39 1 0 -0.386149 6.374523 13.650258 40 1 0 0.854398 10.263533 12.292053 41 1 0 1.519998 9.281006 10.118648 42 1 0 5.344801 8.140587 4.805518 43 1 0 5.602128 6.386947 4.928646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208293 0.000000 3 F 5.961300 5.294735 0.000000 4 O 2.854508 4.931121 4.231886 0.000000 5 H 3.745249 5.098768 4.336258 0.977940 0.000000 6 N 7.611997 7.011267 4.036828 4.815703 4.105777 7 N 5.596596 5.992487 4.019366 2.743285 1.925503 8 N 5.649480 6.189341 2.981896 2.948641 2.508294 9 N 2.566286 5.587407 5.303633 4.211031 5.163803 10 N 9.355290 11.599343 12.208018 11.763725 12.728392 11 C 6.848965 6.502072 4.477482 4.013425 3.154577 12 C 6.916334 6.794284 3.014998 4.248458 3.757212 13 C 4.688812 6.143559 2.788827 2.416777 2.489223 14 C 3.360718 4.916091 2.989549 1.376067 1.905918 15 C 3.717185 3.692479 2.419362 2.488606 2.934670 16 C 3.602722 2.338435 3.607017 2.807372 3.151831 17 C 4.703169 1.342615 3.994844 4.134301 4.373519 18 C 5.614515 2.404718 3.562151 5.050070 5.326483 19 C 5.817824 3.585933 2.341110 4.869795 5.122674 20 C 5.120117 4.061383 1.350514 3.804655 4.061231 21 C 2.868783 4.866267 3.246869 2.399961 3.205511 22 C 1.742523 5.005641 4.661618 2.913113 3.869536 23 C 1.714526 5.990616 7.050778 4.523142 5.441018 24 C 2.542846 6.110064 6.627200 4.952301 5.916139 25 C 3.989468 7.100062 7.664078 6.408919 7.374511 26 C 4.706027 8.062856 9.010732 7.374341 8.331366 27 C 6.081258 9.114482 10.044816 8.708763 9.670901 28 C 6.767043 9.315637 9.914349 9.180211 10.145694 29 C 6.299633 8.506812 8.714333 8.433877 9.385727 30 C 4.982981 7.370810 7.506941 7.048777 7.999739 31 C 8.198038 10.560930 11.166583 10.608404 11.573449 32 H 7.361095 6.764450 5.441350 4.592292 3.648925 33 H 7.420966 7.282047 2.761517 4.940051 4.601741 34 H 3.020887 2.591968 4.485388 2.428894 2.780210 35 H 6.241883 2.669733 4.491320 6.024020 6.347768 36 H 3.734617 5.610695 3.030646 3.326957 4.057060 37 H 2.446276 6.588342 8.087919 5.294070 6.157610 38 H 4.433331 8.166259 9.363999 7.229416 8.159335 39 H 6.778409 9.926458 11.065488 9.500542 10.452921 40 H 7.123325 8.915765 8.841460 9.050098 9.981230 41 H 4.919314 6.875327 6.569981 6.601844 7.521219 42 H 5.274630 6.506254 2.259327 3.352478 3.524235 43 H 4.702381 6.971455 3.832251 2.599076 2.703602 6 7 8 9 10 6 N 0.000000 7 N 2.252230 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181994 6.620930 6.150784 0.000000 10 N 15.678321 14.237916 13.681769 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410901 12 C 1.322655 2.200077 1.340549 7.194399 14.602509 13 C 3.609828 2.432718 1.452929 4.912321 12.370955 14 C 4.480627 2.871156 2.438414 3.779512 11.382494 15 C 4.923507 3.735758 3.286253 3.585371 10.939906 16 C 5.545505 4.219074 4.204075 3.989404 11.057455 17 C 6.140365 5.177250 5.143631 4.763513 11.238247 18 C 6.414940 5.851343 5.517214 5.014638 11.064662 19 C 5.670266 5.359314 4.752775 4.981029 11.298310 20 C 4.764363 4.266099 3.537180 4.479230 11.388797 21 C 5.778415 4.332108 3.760721 2.408604 9.954178 22 C 7.084293 5.394083 5.047188 1.301525 8.877407 23 C 9.193516 7.256051 7.183719 2.306980 7.768296 24 C 9.300259 7.567231 7.257599 1.376982 6.865846 25 C 10.626956 8.980611 8.586859 2.459327 5.390087 26 C 11.805662 10.039956 9.744848 3.737051 4.831788 27 C 13.039113 11.342123 10.982054 4.876596 3.509241 28 C 13.212423 11.691293 11.193837 5.074558 2.595219 29 C 12.178954 10.804405 10.209457 4.229187 3.510288 30 C 10.852784 9.431014 8.869493 2.845657 4.833025 31 C 14.570689 13.097417 12.564483 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562967 16.160912 33 H 2.150385 3.228120 2.128975 7.341943 14.525096 34 H 5.852850 4.200505 4.460017 4.096941 11.170385 35 H 7.452121 6.933194 6.600131 5.442108 10.772229 36 H 6.027942 4.878725 4.035733 2.571388 9.727516 37 H 10.054204 8.034315 8.076761 3.349824 7.731182 38 H 11.849564 9.953463 9.787617 4.091072 5.633147 39 H 13.949276 12.179284 11.880673 5.839042 3.491192 40 H 12.494393 11.279014 10.588664 4.862109 3.493131 41 H 10.075950 8.806481 8.150514 2.478997 5.649358 42 H 3.933457 3.307650 2.068635 4.962776 12.160880 43 H 4.155116 2.793266 2.085097 5.134221 12.484666 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537229 0.000000 14 C 4.056598 3.614566 1.517768 0.000000 15 C 4.658302 4.122794 2.692127 1.572098 0.000000 16 C 5.043876 5.040801 3.893801 2.590434 1.479086 17 C 5.771199 5.741030 4.991036 3.827764 2.451106 18 C 6.345629 5.883231 5.310169 4.373754 2.813112 19 C 5.827582 4.972190 4.517280 3.896142 2.435375 20 C 4.883499 3.909820 3.185585 2.686995 1.469434 21 C 5.477259 4.792701 2.598771 1.469024 1.584591 22 C 6.610914 6.176943 3.886065 2.620848 2.680474 23 C 8.506924 8.407940 6.088534 4.794255 4.887763 24 C 8.796817 8.380964 6.046676 4.835978 4.718627 25 C 10.195681 9.652205 7.329804 6.190553 5.946538 26 C 11.283949 10.869296 8.494514 7.334194 7.186339 27 C 12.574852 12.062255 9.703779 8.585244 8.353605 28 C 12.881638 12.172034 9.897543 8.852862 8.474890 29 C 11.949174 11.105980 8.924895 7.939426 7.460862 30 C 10.585370 9.802731 7.597352 6.570187 6.130791 31 C 14.277588 13.508682 11.258746 10.247890 9.829941 32 H 1.080213 3.136533 4.463222 4.873026 5.426478 33 H 3.150503 1.079563 2.876451 4.063534 4.430846 34 H 5.115683 5.456998 4.160559 2.759300 2.219281 35 H 7.404683 6.933308 6.349494 5.375711 3.807094 36 H 5.950304 4.890344 2.756749 2.177708 2.211852 37 H 9.280722 9.331933 7.031401 5.735405 5.865084 38 H 11.217493 10.981433 8.580646 7.388325 7.382917 39 H 13.427811 12.997904 10.609361 9.477106 9.302804 40 H 12.372926 11.386704 9.318696 8.419660 7.841547 41 H 9.908137 8.997580 6.901883 5.948624 5.402217 42 H 4.145739 2.666377 1.086333 2.176649 2.907518 43 H 3.904303 3.175104 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448526 0.000000 19 C 2.775084 2.382837 1.350887 0.000000 20 C 2.440256 2.729900 2.349679 1.336453 0.000000 21 C 2.639519 3.734475 4.059043 3.642738 2.644889 22 C 3.100376 4.137616 4.645962 4.582733 3.860398 23 C 4.748868 5.594368 6.315834 6.620378 6.126063 24 C 4.818065 5.539036 5.952720 6.136310 5.728113 25 C 6.054315 6.589521 6.809308 7.017322 6.771124 26 C 7.169466 7.705118 8.034734 8.338902 8.098545 27 C 8.358094 8.781980 8.976313 9.282924 9.144511 28 C 8.590105 8.895934 8.862570 9.090473 9.059085 29 C 7.693911 7.959065 7.776873 7.902399 7.901685 30 C 6.385716 6.755795 6.674133 6.776246 6.670656 31 C 9.946698 10.176248 10.057317 10.289213 10.331934 32 H 5.571616 6.224299 6.926041 6.563628 5.725601 33 H 5.521592 6.133521 6.029460 4.941161 3.929336 34 H 1.082038 2.111833 3.397737 3.856979 3.429581 35 H 3.307818 2.185032 1.088529 2.160084 3.326910 36 H 3.478728 4.387716 4.375352 3.699573 2.711156 37 H 5.577782 6.368247 7.177147 7.587414 7.136477 38 H 7.268683 7.894763 8.405315 8.762422 8.441845 39 H 9.242513 9.676344 9.941839 10.298908 10.152379 40 H 8.154086 8.316129 7.947303 7.997478 8.091972 41 H 5.794768 6.125670 5.889393 5.866645 5.780946 42 H 4.305711 5.247932 5.271404 4.269423 2.964865 43 H 4.680009 5.878807 6.294716 5.551955 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539836 1.475911 0.000000 26 C 6.093610 4.721438 3.029356 2.508523 1.400482 27 C 7.279006 5.973964 4.410655 3.779734 2.421918 28 C 7.450538 6.309413 5.210181 4.270647 2.794868 29 C 6.490752 5.521081 4.950603 3.765181 2.421881 30 C 5.131191 4.136215 3.768393 2.486044 1.399935 31 C 8.828703 7.727474 6.621499 5.706019 4.230254 32 H 6.302766 7.324384 9.050048 9.460067 10.887570 33 H 5.009499 6.461472 8.796830 8.608602 9.784778 34 H 2.960628 3.076416 4.312616 4.685139 6.013835 35 H 4.893720 5.287767 6.708834 6.258271 6.924022 36 H 1.085133 2.128776 4.479196 3.910620 4.947727 37 H 4.931998 3.482963 1.080081 2.211013 2.943518 38 H 6.288633 4.840917 2.738264 2.738073 2.162428 39 H 8.220257 6.865738 5.072240 4.653622 3.404636 40 H 6.951534 6.156801 5.889982 4.632703 3.404676 41 H 4.481561 3.742410 4.034333 2.678142 2.147181 42 H 2.758272 4.153795 6.487362 6.216868 7.367780 43 H 3.078045 4.113087 6.091159 6.147136 7.433742 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918119 13.235189 13.610277 12.727634 11.354134 33 H 11.055611 12.180038 12.174875 11.039764 9.791898 34 H 6.984667 8.246269 8.652089 7.900069 6.573208 35 H 8.102923 8.923388 8.717371 7.641474 6.671376 36 H 6.251250 7.320111 7.320556 6.249416 4.962110 37 H 2.923497 4.253714 5.283556 5.303811 4.304209 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392692 2.145006 1.083332 42 H 8.610078 9.730553 9.775256 8.706413 7.439642 43 H 8.502343 9.727576 10.008321 9.124577 7.809127 31 32 33 34 35 31 C 0.000000 32 H 15.019091 0.000000 33 H 13.463581 4.165985 0.000000 34 H 10.040074 5.510430 6.080555 0.000000 35 H 9.822263 7.950804 7.025846 4.190723 0.000000 36 H 8.638307 6.873434 4.873721 3.970081 5.143667 37 H 6.623480 9.745325 9.774930 5.015292 7.510476 38 H 4.583316 11.782591 11.261583 6.924087 8.544010 39 H 2.675138 14.051051 13.152255 9.050262 9.876276 40 H 2.676101 13.192907 11.226386 8.483436 7.734914 41 H 4.596810 10.721480 8.920116 6.136668 5.917762 42 H 11.083033 5.194895 2.573190 4.782278 6.256886 43 H 11.371380 4.811164 3.529789 4.757745 7.318235 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589668 2.280469 0.000000 39 H 8.309994 4.707677 2.454498 0.000000 40 H 6.579926 6.321480 4.956013 4.302101 0.000000 41 H 4.182896 4.775452 4.295504 4.955130 2.476303 42 H 2.492785 7.493909 8.823865 10.686075 8.984366 43 H 3.219980 6.969501 8.507368 10.579515 9.580639 41 42 43 41 H 0.000000 42 H 6.645225 0.000000 43 H 7.209403 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251291 0.0642731 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1506693759 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1165435958 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000001 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 218. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2032 758. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 38. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2838 1319. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001623 -0.000000349 0.000000105 2 9 -0.000000185 -0.000002615 -0.000000236 3 9 -0.000001276 0.000001154 -0.000000026 4 8 0.000001601 0.000000636 0.000000100 5 1 0.000001773 0.000000583 0.000000236 6 7 0.000000437 0.000001973 0.000000090 7 7 0.000001398 0.000001254 0.000000227 8 7 0.000000580 0.000001861 0.000000173 9 7 -0.000000019 0.000000002 -0.000000041 10 7 -0.000001731 -0.000001438 -0.000000298 11 6 0.000001241 0.000001353 0.000000340 12 6 -0.000000038 0.000002062 0.000000111 13 6 0.000000420 0.000001935 0.000000162 14 6 0.000000363 0.000000688 0.000000161 15 6 -0.000000171 0.000000253 -0.000000082 16 6 0.000000150 -0.000000911 0.000000019 17 6 -0.000000426 -0.000001646 -0.000000129 18 6 -0.000001549 -0.000001548 -0.000000242 19 6 -0.000001822 -0.000000357 -0.000000269 20 6 -0.000001359 0.000000007 0.000000006 21 6 0.000000225 0.000000599 0.000000067 22 6 0.000000459 0.000000212 0.000000095 23 6 0.000001487 -0.000000673 0.000000025 24 6 0.000000508 -0.000000428 0.000000051 25 6 0.000000022 -0.000000625 -0.000000036 26 6 0.000000569 -0.000000972 -0.000000107 27 6 0.000000075 -0.000001229 -0.000000065 28 6 -0.000000870 -0.000001116 -0.000000264 29 6 -0.000001385 -0.000000631 -0.000000214 30 6 -0.000000967 -0.000000619 -0.000000155 31 6 -0.000001478 -0.000001126 0.000000034 32 1 0.000001760 0.000001069 0.000000234 33 1 -0.000000709 0.000002515 0.000000135 34 1 0.000000915 -0.000001082 0.000000006 35 1 -0.000001994 -0.000002067 -0.000000383 36 1 -0.000000529 0.000001133 0.000000046 37 1 0.000001984 -0.000001073 0.000000098 38 1 0.000001315 -0.000001060 0.000000040 39 1 0.000000501 -0.000001425 -0.000000048 40 1 -0.000002208 -0.000000613 -0.000000216 41 1 -0.000001389 -0.000000263 -0.000000138 42 1 -0.000000304 0.000002202 0.000000130 43 1 0.000001002 0.000002377 0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002615 RMS 0.000001007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000064 Search for a local minimum. Step number 115 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 115 DE= -1.96D-11 DEPred=-6.48D-12 R= 3.02D+00 Trust test= 3.02D+00 RLast= 3.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00131 0.00198 0.00329 0.00968 0.01113 Eigenvalues --- 0.01274 0.01537 0.01579 0.01597 0.01814 Eigenvalues --- 0.01879 0.01974 0.02010 0.02070 0.02099 Eigenvalues --- 0.02122 0.02153 0.02161 0.02166 0.02199 Eigenvalues --- 0.02213 0.02229 0.02239 0.02264 0.02396 Eigenvalues --- 0.02462 0.02547 0.02553 0.02611 0.02768 Eigenvalues --- 0.02954 0.03411 0.05085 0.05326 0.05640 Eigenvalues --- 0.05781 0.06169 0.06604 0.07080 0.07352 Eigenvalues --- 0.07755 0.08286 0.09185 0.10306 0.12247 Eigenvalues --- 0.13021 0.15000 0.15814 0.15880 0.15967 Eigenvalues --- 0.16001 0.16006 0.16011 0.16035 0.16122 Eigenvalues --- 0.16868 0.17877 0.19577 0.20606 0.20912 Eigenvalues --- 0.22023 0.22712 0.22840 0.22960 0.23856 Eigenvalues --- 0.24012 0.24440 0.24598 0.24820 0.25001 Eigenvalues --- 0.25070 0.25541 0.25707 0.26037 0.28045 Eigenvalues --- 0.29328 0.29904 0.30541 0.30806 0.32376 Eigenvalues --- 0.33223 0.34296 0.34501 0.34777 0.35014 Eigenvalues --- 0.35069 0.35189 0.35278 0.35345 0.35419 Eigenvalues --- 0.35433 0.35473 0.35631 0.35693 0.35787 Eigenvalues --- 0.36002 0.36260 0.37224 0.40738 0.41905 Eigenvalues --- 0.42477 0.42572 0.44408 0.45840 0.46636 Eigenvalues --- 0.46784 0.47856 0.48320 0.49172 0.50550 Eigenvalues --- 0.50937 0.51337 0.52366 0.52902 0.53470 Eigenvalues --- 0.55082 0.56318 0.56935 0.58494 0.61162 Eigenvalues --- 0.64837 0.69122 1.28616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-9.52516683D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.41276 0.58724 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 -0.00000 0.00000 -0.00000 3.29289 R2 3.23998 0.00000 -0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 -0.00000 0.00000 0.00000 2.56014 R8 2.49946 -0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 -0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 -0.00000 0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 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-0.00000 -0.00000 -0.00000 0.02164 D91 0.00882 -0.00000 0.00000 -0.00000 -0.00000 0.00882 D92 -3.12035 -0.00000 -0.00000 0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 -0.00000 0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 -0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 0.00000 0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 -0.00000 0.00000 0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 -0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 -0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.111345D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702841 5.253442 7.299975 2 9 0 -1.095074 8.018720 3.886583 3 9 0 3.921132 9.708291 4.018131 4 8 0 3.114603 5.637903 4.848987 5 1 0 3.291251 5.419320 3.912300 6 7 0 5.239022 7.464281 0.932087 7 7 0 4.373490 6.037481 2.444583 8 7 0 4.968091 7.082798 3.068164 9 7 0 2.058782 7.509279 8.470585 10 7 0 -0.511650 9.399489 15.388720 11 6 0 4.559902 6.315737 1.166705 12 6 0 5.473109 7.920351 2.151358 13 6 0 4.956313 7.167524 4.518572 14 6 0 3.554942 6.926155 5.049156 15 6 0 2.442622 8.032168 4.944374 16 6 0 1.083251 7.559940 4.602613 17 6 0 0.139084 8.436348 4.210704 18 6 0 0.379419 9.855953 4.369398 19 6 0 1.668175 10.259556 4.336068 20 6 0 2.682279 9.397531 4.456949 21 6 0 3.103855 7.548846 6.300878 22 6 0 2.322996 6.880694 7.361965 23 6 0 1.047545 5.474350 8.868856 24 6 0 1.335543 6.724882 9.341059 25 6 0 0.939869 7.282837 10.648897 26 6 0 0.403839 6.470886 11.656249 27 6 0 0.026654 7.010271 12.875426 28 6 0 0.187908 8.381320 13.106371 29 6 0 0.728929 9.202100 12.110897 30 6 0 1.100538 8.651698 10.894303 31 6 0 -0.198967 8.944582 14.368670 32 1 0 4.193096 5.666424 0.385227 33 1 0 5.989608 8.831739 2.412233 34 1 0 0.852070 6.506186 4.686060 35 1 0 -0.453363 10.488371 4.671754 36 1 0 3.744843 8.323869 6.708294 37 1 0 0.485827 4.683668 9.344113 38 1 0 0.287422 5.404418 11.498573 39 1 0 -0.386150 6.374521 13.650261 40 1 0 0.854419 10.263527 12.292067 41 1 0 1.520008 9.281004 10.118657 42 1 0 5.344800 8.140589 4.805524 43 1 0 5.602128 6.386949 4.928652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208295 0.000000 3 F 5.961291 5.294740 0.000000 4 O 2.854509 4.931115 4.231888 0.000000 5 H 3.745251 5.098763 4.336268 0.977940 0.000000 6 N 7.611989 7.011220 4.036841 4.815695 4.105769 7 N 5.596599 5.992484 4.019394 2.743287 1.925502 8 N 5.649480 6.189323 2.981908 2.948639 2.508289 9 N 2.566286 5.587434 5.303617 4.211031 5.163804 10 N 9.355291 11.599400 12.207998 11.763724 12.728394 11 C 6.848961 6.502048 4.477508 4.013421 3.154573 12 C 6.916328 6.794241 3.014997 4.248450 3.757203 13 C 4.688815 6.143551 2.788824 2.416777 2.489219 14 C 3.360719 4.916088 2.989547 1.376067 1.905918 15 C 3.717183 3.692478 2.419360 2.488607 2.934676 16 C 3.602720 2.338434 3.607021 2.807369 3.151833 17 C 4.703171 1.342615 3.994847 4.134297 4.373517 18 C 5.614520 2.404717 3.562152 5.050068 5.326483 19 C 5.817828 3.585935 2.341109 4.869797 5.122679 20 C 5.120114 4.061383 1.350514 3.804655 4.061237 21 C 2.868783 4.866272 3.246856 2.399960 3.205511 22 C 1.742522 5.005655 4.661606 2.913113 3.869537 23 C 1.714526 5.990633 7.050765 4.523142 5.441019 24 C 2.542847 6.110092 6.627184 4.952301 5.916140 25 C 3.989468 7.100100 7.664060 6.408918 7.374513 26 C 4.706028 8.062893 9.010715 7.374341 8.331367 27 C 6.081259 9.114524 10.044798 8.708763 9.670902 28 C 6.767044 9.315687 9.914330 9.180211 10.145695 29 C 6.299633 8.506863 8.714313 8.433876 9.385729 30 C 4.982982 7.370856 7.506922 7.048777 7.999741 31 C 8.198039 10.560984 11.166563 10.608404 11.573451 32 H 7.361091 6.764431 5.441383 4.592289 3.648922 33 H 7.420957 7.281993 2.761493 4.940042 4.601731 34 H 3.020882 2.591967 4.485393 2.428892 2.780214 35 H 6.241893 2.669731 4.491319 6.024021 6.347769 36 H 3.734619 5.610701 3.030624 3.326956 4.057059 37 H 2.446276 6.588358 8.087907 5.294071 6.157612 38 H 4.433332 8.166289 9.363983 7.229416 8.159335 39 H 6.778409 9.926499 11.065470 9.500542 10.452922 40 H 7.123325 8.915821 8.841439 9.050098 9.981232 41 H 4.919314 6.875374 6.569961 6.601843 7.521221 42 H 5.274634 6.506249 2.259316 3.352478 3.524232 43 H 4.702388 6.971449 3.832246 2.599076 2.703596 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181986 6.620934 6.150782 0.000000 10 N 15.678313 14.237921 13.681766 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811965 15.410901 12 C 1.322655 2.200078 1.340549 7.194390 14.602498 13 C 3.609829 2.432717 1.452929 4.912320 12.370950 14 C 4.480620 2.871161 2.438413 3.779511 11.382492 15 C 4.923494 3.735771 3.286253 3.585374 10.939911 16 C 5.545479 4.219082 4.204067 3.989416 11.057475 17 C 6.140326 5.177252 5.143617 4.763537 11.238289 18 C 6.414900 5.851346 5.517201 5.014666 11.064711 19 C 5.670238 5.359325 4.752770 4.981047 11.298339 20 C 4.764351 4.266116 3.537181 4.479232 11.388802 21 C 5.778408 4.332114 3.760720 2.408604 9.954177 22 C 7.084286 5.394088 5.047187 1.301525 8.877407 23 C 9.193508 7.256053 7.183718 2.306980 7.768297 24 C 9.300251 7.567234 7.257598 1.376982 6.865846 25 C 10.626949 8.980615 8.586857 2.459326 5.390087 26 C 11.805654 10.039958 9.744846 3.737051 4.831788 27 C 13.039105 11.342125 10.982052 4.876595 3.509242 28 C 13.212415 11.691297 11.193834 5.074558 2.595220 29 C 12.178946 10.804410 10.209454 4.229187 3.510288 30 C 10.852776 9.431019 8.869490 2.845656 4.833025 31 C 14.570682 13.097422 12.564480 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562968 16.160916 33 H 2.150385 3.228120 2.128975 7.341929 14.525079 34 H 5.852829 4.200512 4.460011 4.096948 11.170401 35 H 7.452078 6.933197 6.600120 5.442148 10.772299 36 H 6.027937 4.878730 4.035733 2.571386 9.727512 37 H 10.054196 8.034318 8.076760 3.349824 7.731184 38 H 11.849557 9.953465 9.787616 4.091072 5.633147 39 H 13.949268 12.179286 11.880671 5.839042 3.491192 40 H 12.494385 11.279019 10.588660 4.862108 3.493131 41 H 10.075942 8.806487 8.150511 2.478997 5.649358 42 H 3.933458 3.307650 2.068635 4.962775 12.160875 43 H 4.155120 2.793257 2.085097 5.134220 12.484658 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056597 3.614558 1.517768 0.000000 15 C 4.658303 4.122778 2.692129 1.572100 0.000000 16 C 5.043868 5.040774 3.893798 2.590433 1.479085 17 C 5.771182 5.740991 4.991030 3.827762 2.451106 18 C 6.345613 5.883192 5.310166 4.373755 2.813112 19 C 5.827577 4.972160 4.517280 3.896145 2.435377 20 C 4.883506 3.909801 3.185586 2.686996 1.469433 21 C 5.477258 4.792692 2.598773 1.469024 1.584592 22 C 6.610912 6.176935 3.886066 2.620847 2.680475 23 C 8.506921 8.407932 6.088536 4.794255 4.887763 24 C 8.796815 8.380956 6.046676 4.835977 4.718629 25 C 10.195680 9.652195 7.329802 6.190552 5.946541 26 C 11.283946 10.869287 8.494513 7.334193 7.186341 27 C 12.574851 12.062246 9.703777 8.585243 8.353608 28 C 12.881638 12.172024 9.897539 8.852861 8.474895 29 C 11.949175 11.105969 8.924890 7.939424 7.460867 30 C 10.585370 9.802721 7.597349 6.570185 6.130796 31 C 14.277588 13.508672 11.258742 10.247888 9.829946 32 H 1.080214 3.136532 4.463221 4.873027 5.426484 33 H 3.150503 1.079563 2.876452 4.063522 4.430819 34 H 5.115677 5.456976 4.160556 2.759299 2.219280 35 H 7.404665 6.933267 6.349494 5.375716 3.807096 36 H 5.950305 4.890338 2.756751 2.177707 2.211851 37 H 9.280719 9.331926 7.031403 5.735405 5.865084 38 H 11.217490 10.981426 8.580646 7.388325 7.382918 39 H 13.427809 12.997896 10.609359 9.477105 9.302807 40 H 12.372927 11.386693 9.318690 8.419658 7.841553 41 H 9.908138 8.997569 6.901879 5.948622 5.402222 42 H 4.145739 2.666377 1.086333 2.176649 2.907520 43 H 3.904299 3.175112 1.092950 2.120433 3.562228 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775087 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639521 3.734481 4.059053 3.642747 2.644888 22 C 3.100382 4.137629 4.645978 4.582745 3.860397 23 C 4.748873 5.594382 6.315850 6.620388 6.126061 24 C 4.818075 5.539059 5.952747 6.136326 5.728113 25 C 6.054329 6.589551 6.809342 7.017343 6.771126 26 C 7.169478 7.705146 8.034766 8.338921 8.098546 27 C 8.358109 8.782013 8.976351 9.282946 9.144513 28 C 8.590123 8.895972 8.862614 9.090499 9.059088 29 C 7.693930 7.959104 7.776920 7.902427 7.901689 30 C 6.385734 6.755832 6.674176 6.776272 6.670659 31 C 9.946717 10.176289 10.057364 10.289240 10.331938 32 H 5.571614 6.224288 6.926031 6.563630 5.725613 33 H 5.521556 6.133471 6.029406 4.941112 3.929301 34 H 1.082038 2.111832 3.397737 3.856982 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478729 4.387722 4.375363 3.699580 2.711152 37 H 5.577785 6.368259 7.177162 7.587423 7.136475 38 H 7.268692 7.894786 8.405342 8.762438 8.441846 39 H 9.242527 9.676375 9.941876 10.298929 10.152381 40 H 8.154107 8.316172 7.947354 7.997508 8.091977 41 H 5.794787 6.125708 5.889439 5.866673 5.780950 42 H 4.305709 5.247929 5.271403 4.269425 2.964865 43 H 4.680007 5.878803 6.294716 5.551957 4.220382 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093610 4.721438 3.029357 2.508523 1.400482 27 C 7.279006 5.973963 4.410656 3.779734 2.421918 28 C 7.450537 6.309413 5.210182 4.270647 2.794868 29 C 6.490751 5.521081 4.950603 3.765181 2.421881 30 C 5.131190 4.136214 3.768393 2.486044 1.399935 31 C 8.828702 7.727474 6.621500 5.706019 4.230254 32 H 6.302768 7.324384 9.050046 9.460067 10.887571 33 H 5.009485 6.461460 8.796819 8.608589 9.784764 34 H 2.960627 3.076418 4.312618 4.685146 6.013844 35 H 4.893735 5.287791 6.708859 6.258310 6.924072 36 H 1.085133 2.128776 4.479196 3.910619 4.947725 37 H 4.931998 3.482963 1.080081 2.211013 2.943518 38 H 6.288633 4.840917 2.738264 2.738074 2.162428 39 H 8.220256 6.865738 5.072241 4.653622 3.404636 40 H 6.951533 6.156800 5.889983 4.632703 3.404676 41 H 4.481560 3.742409 4.034333 2.678142 2.147181 42 H 2.758274 4.153796 6.487364 6.216868 7.367779 43 H 3.078047 4.113089 6.091163 6.147136 7.433739 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918119 13.235190 13.610279 12.727639 11.354138 33 H 11.055599 12.180024 12.174859 11.039746 9.791880 34 H 6.984675 8.246280 8.652103 7.900083 6.573221 35 H 8.102971 8.923443 8.717434 7.641541 6.671438 36 H 6.251248 7.320109 7.320552 6.249411 4.962105 37 H 2.923498 4.253715 5.283557 5.303812 4.304210 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610077 9.730551 9.775252 8.706408 7.439638 43 H 8.502341 9.727572 10.008316 9.124570 7.809122 31 32 33 34 35 31 C 0.000000 32 H 15.019095 0.000000 33 H 13.463565 4.165985 0.000000 34 H 10.040089 5.510429 6.080525 0.000000 35 H 9.822330 7.950790 7.025791 4.190722 0.000000 36 H 8.638303 6.873436 4.873709 3.970080 5.143685 37 H 6.623481 9.745322 9.774920 5.015293 7.510499 38 H 4.583317 11.782589 11.261573 6.924092 8.544050 39 H 2.675138 14.051051 13.152242 9.050272 9.876329 40 H 2.676101 13.192913 11.226366 8.483452 7.734987 41 H 4.596811 10.721485 8.920097 6.136682 5.917827 42 H 11.083028 5.194895 2.573190 4.782276 6.256889 43 H 11.371373 4.811158 3.529802 4.757743 7.318239 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589668 2.280470 0.000000 39 H 8.309992 4.707679 2.454498 0.000000 40 H 6.579920 6.321481 4.956013 4.302101 0.000000 41 H 4.182890 4.775453 4.295504 4.955130 2.476303 42 H 2.492787 7.493912 8.823866 10.686073 8.984359 43 H 3.219983 6.969505 8.507369 10.579512 9.580630 41 42 43 41 H 0.000000 42 H 6.645220 0.000000 43 H 7.209396 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251285 0.0642730 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1503229904 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1161972203 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000012 0.000010 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2140. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1225 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2140. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1955 1832. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001714 -0.000000325 0.000000210 2 9 -0.000000044 -0.000002510 -0.000000153 3 9 -0.000001232 0.000001130 -0.000000213 4 8 0.000001587 0.000000639 0.000000088 5 1 0.000001748 0.000000597 0.000000245 6 7 0.000000543 0.000001799 0.000000338 7 7 0.000001133 0.000001391 0.000000119 8 7 0.000000578 0.000001888 0.000000232 9 7 -0.000000061 0.000000102 -0.000000087 10 7 -0.000001843 -0.000001357 -0.000000168 11 6 0.000001188 0.000001294 0.000000133 12 6 0.000000112 0.000002227 0.000000017 13 6 0.000000564 0.000001937 0.000000269 14 6 0.000000262 0.000000653 0.000000166 15 6 0.000000062 0.000000140 0.000000054 16 6 0.000000122 -0.000000945 -0.000000111 17 6 -0.000000683 -0.000001814 -0.000000234 18 6 -0.000001361 -0.000001172 -0.000000145 19 6 -0.000001963 -0.000000765 -0.000000156 20 6 -0.000001465 0.000000288 -0.000000117 21 6 0.000000250 0.000000748 -0.000000050 22 6 0.000000463 0.000000211 0.000000038 23 6 0.000001444 -0.000000755 0.000000121 24 6 0.000000458 -0.000000571 0.000000012 25 6 0.000000048 -0.000000713 -0.000000056 26 6 0.000000540 -0.000001037 0.000000063 27 6 0.000000122 -0.000001116 -0.000000052 28 6 -0.000000967 -0.000000954 -0.000000020 29 6 -0.000001502 -0.000000751 -0.000000132 30 6 -0.000000983 -0.000000375 -0.000000055 31 6 -0.000001229 -0.000001415 -0.000000577 32 1 0.000001719 0.000001065 0.000000257 33 1 -0.000000646 0.000002445 0.000000142 34 1 0.000000920 -0.000001130 0.000000010 35 1 -0.000002004 -0.000002129 -0.000000289 36 1 -0.000000514 0.000001108 0.000000087 37 1 0.000002006 -0.000001042 0.000000111 38 1 0.000001362 -0.000001059 0.000000046 39 1 0.000000548 -0.000001432 -0.000000095 40 1 -0.000002250 -0.000000631 -0.000000276 41 1 -0.000001421 -0.000000264 -0.000000139 42 1 -0.000000280 0.000002178 0.000000122 43 1 0.000000954 0.000002420 0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002510 RMS 0.000001010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000083 Search for a local minimum. Step number 116 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 116 DE= 5.55D-11 DEPred=-2.11D-11 R=-2.63D+00 Trust test=-2.63D+00 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00161 0.00246 0.00423 0.00926 0.01112 Eigenvalues --- 0.01246 0.01538 0.01546 0.01590 0.01814 Eigenvalues --- 0.01879 0.01957 0.01980 0.02069 0.02098 Eigenvalues --- 0.02123 0.02147 0.02154 0.02163 0.02198 Eigenvalues --- 0.02213 0.02229 0.02242 0.02255 0.02379 Eigenvalues --- 0.02469 0.02551 0.02579 0.02604 0.02814 Eigenvalues --- 0.02932 0.03414 0.05047 0.05273 0.05630 Eigenvalues --- 0.05734 0.06106 0.06509 0.06933 0.07346 Eigenvalues --- 0.07640 0.08268 0.09151 0.10222 0.12242 Eigenvalues --- 0.13065 0.14756 0.15752 0.15866 0.15957 Eigenvalues --- 0.16000 0.16006 0.16010 0.16031 0.16123 Eigenvalues --- 0.16783 0.17825 0.19556 0.20555 0.20911 Eigenvalues --- 0.22022 0.22459 0.22841 0.22942 0.23838 Eigenvalues --- 0.23989 0.24424 0.24559 0.24788 0.25004 Eigenvalues --- 0.25059 0.25492 0.25753 0.26038 0.28000 Eigenvalues --- 0.29355 0.29793 0.30416 0.30779 0.32261 Eigenvalues --- 0.33216 0.34314 0.34538 0.34747 0.35002 Eigenvalues --- 0.35051 0.35185 0.35273 0.35344 0.35419 Eigenvalues --- 0.35432 0.35468 0.35640 0.35695 0.35787 Eigenvalues --- 0.36001 0.36271 0.37175 0.40769 0.41794 Eigenvalues --- 0.42515 0.42579 0.43907 0.45836 0.46606 Eigenvalues --- 0.46694 0.47856 0.48322 0.49087 0.50500 Eigenvalues --- 0.50783 0.51353 0.52314 0.52874 0.53256 Eigenvalues --- 0.55194 0.56316 0.56895 0.58471 0.61157 Eigenvalues --- 0.64814 0.69095 1.28572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.33973057D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60535074D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 -0.00000 -0.00000 2.86816 R19 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 -0.00001 -0.00001 2.97083 R22 2.77605 -0.00000 0.00000 0.00000 0.00000 2.77606 R23 2.79506 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73731 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86583 0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 -0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 -0.00000 0.00000 0.00000 0.00000 1.94978 A9 2.00075 -0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 -0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 -0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 -0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00702 -0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.19278 A45 2.02782 0.00000 0.00000 0.00000 0.00000 2.02782 A46 2.13211 -0.00000 0.00000 -0.00000 -0.00000 2.13211 A47 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A48 1.94508 0.00000 0.00000 0.00000 0.00000 1.94508 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19564 -0.00000 0.00000 -0.00000 -0.00000 2.19564 A51 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A52 1.93193 -0.00000 0.00000 -0.00000 -0.00000 1.93193 A53 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A54 2.24860 -0.00000 0.00000 0.00000 0.00000 2.24860 A55 1.99686 0.00000 0.00000 0.00000 0.00000 1.99686 A56 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A57 2.20841 -0.00000 0.00000 -0.00000 -0.00000 2.20841 A58 2.11860 -0.00000 0.00000 0.00000 0.00000 2.11860 A59 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A60 2.07686 -0.00000 0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A62 2.10217 0.00000 0.00000 0.00000 0.00000 2.10217 A63 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A67 2.09649 0.00000 0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 -0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A71 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A72 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A74 2.07937 0.00000 0.00000 -0.00000 -0.00000 2.07937 A75 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A76 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A77 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D2 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D3 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00838 D4 3.12251 -0.00000 0.00000 -0.00000 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0.00001 0.00001 2.44759 D42 -0.10266 0.00000 0.00000 0.00001 0.00001 -0.10265 D43 0.07934 0.00000 0.00000 -0.00001 -0.00001 0.07933 D44 2.67346 0.00000 0.00000 -0.00000 -0.00000 2.67346 D45 -2.39485 0.00000 0.00000 -0.00000 -0.00000 -2.39485 D46 0.19927 0.00000 0.00000 0.00000 0.00000 0.19927 D47 -2.89189 -0.00000 0.00000 -0.00002 -0.00002 -2.89191 D48 0.26652 -0.00000 0.00000 -0.00001 -0.00001 0.26650 D49 -0.27040 -0.00000 0.00000 -0.00002 -0.00002 -0.27042 D50 2.88801 0.00000 0.00000 -0.00001 -0.00001 2.88800 D51 2.28730 -0.00000 0.00000 -0.00002 -0.00002 2.28727 D52 -0.83748 -0.00000 0.00000 -0.00002 -0.00002 -0.83750 D53 0.05085 0.00000 0.00000 0.00003 0.00003 0.05088 D54 3.08343 0.00000 0.00000 0.00002 0.00002 3.08346 D55 -2.52205 0.00000 0.00000 0.00003 0.00003 -2.52202 D56 0.51053 0.00000 0.00000 0.00002 0.00002 0.51055 D57 1.21008 0.00000 0.00000 0.00004 0.00004 1.21012 D58 -2.04052 0.00000 0.00000 0.00003 0.00003 -2.04049 D59 -0.22674 0.00000 0.00000 0.00001 0.00001 -0.22673 D60 -2.56738 0.00000 0.00000 0.00001 0.00001 -2.56737 D61 2.28238 -0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 -0.00000 0.00000 -0.00000 -0.00000 -0.05827 D63 3.13134 0.00000 0.00000 0.00000 0.00000 3.13135 D64 -0.20466 0.00000 0.00000 0.00001 0.00001 -0.20465 D65 -0.02725 -0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 0.00000 0.00000 0.00001 0.00001 -2.84012 D68 0.47926 -0.00000 0.00000 0.00001 0.00001 0.47927 D69 0.49219 0.00000 0.00000 0.00001 0.00001 0.49220 D70 -2.47161 0.00000 0.00000 0.00001 0.00001 -2.47160 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 0.00000 -0.00001 -0.00001 2.69417 D73 2.77576 -0.00000 0.00000 -0.00002 -0.00002 2.77574 D74 -0.25339 -0.00000 0.00000 -0.00001 -0.00001 -0.25340 D75 -0.06649 0.00000 0.00000 0.00003 0.00003 -0.06646 D76 3.05890 0.00000 0.00000 0.00003 0.00003 3.05893 D77 1.26683 0.00000 0.00000 0.00002 0.00002 1.26685 D78 -1.89097 0.00000 0.00000 0.00002 0.00002 -1.89095 D79 -2.68234 0.00000 0.00000 0.00002 0.00002 -2.68232 D80 0.44305 0.00000 0.00000 0.00002 0.00002 0.44307 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D83 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12163 D84 0.00998 -0.00000 0.00000 -0.00000 -0.00000 0.00998 D85 -2.95345 -0.00000 0.00000 -0.00001 -0.00001 -2.95345 D86 0.18855 0.00000 0.00000 -0.00000 -0.00000 0.18855 D87 0.19854 0.00000 0.00000 -0.00000 -0.00000 0.19854 D88 -2.94265 0.00000 0.00000 -0.00000 -0.00000 -2.94265 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13238 D90 0.02164 0.00000 0.00000 0.00000 0.00000 0.02164 D91 0.00882 0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12035 -0.00000 0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 0.00000 0.00000 0.00000 0.00000 3.12460 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-5.631920D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702887 5.253423 7.299989 2 9 0 -1.095094 8.018734 3.886675 3 9 0 3.921116 9.708272 4.018073 4 8 0 3.114606 5.637895 4.848980 5 1 0 3.291224 5.419326 3.912284 6 7 0 5.239058 7.464277 0.932075 7 7 0 4.373435 6.037518 2.444555 8 7 0 4.968084 7.082800 3.068147 9 7 0 2.058792 7.509275 8.470581 10 7 0 -0.511711 9.399513 15.388682 11 6 0 4.559875 6.315768 1.166681 12 6 0 5.473159 7.920329 2.151350 13 6 0 4.956314 7.167517 4.518556 14 6 0 3.554946 6.926148 5.049147 15 6 0 2.442630 8.032159 4.944379 16 6 0 1.083248 7.559938 4.602641 17 6 0 0.139074 8.436353 4.210769 18 6 0 0.379418 9.855957 4.369474 19 6 0 1.668175 10.259549 4.336107 20 6 0 2.682282 9.397522 4.456947 21 6 0 3.103873 7.548837 6.300876 22 6 0 2.323019 6.880684 7.361967 23 6 0 1.047585 5.474334 8.868867 24 6 0 1.335561 6.724875 9.341060 25 6 0 0.939873 7.282837 10.648891 26 6 0 0.403846 6.470888 11.656245 27 6 0 0.026644 7.010279 12.875415 28 6 0 0.187879 8.381332 13.106349 29 6 0 0.728899 9.202110 12.110871 30 6 0 1.100525 8.651702 10.894285 31 6 0 -0.199013 8.944602 14.368639 32 1 0 4.193042 5.666479 0.385196 33 1 0 5.989703 8.831689 2.412234 34 1 0 0.852066 6.506183 4.686083 35 1 0 -0.453348 10.488374 4.671869 36 1 0 3.744866 8.323857 6.708290 37 1 0 0.485877 4.683648 9.344130 38 1 0 0.287442 5.404417 11.498578 39 1 0 -0.386158 6.374531 13.650252 40 1 0 0.854374 10.263541 12.292033 41 1 0 1.519992 9.281006 10.118637 42 1 0 5.344804 8.140580 4.805510 43 1 0 5.602131 6.386940 4.928630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208298 0.000000 3 F 5.961308 5.294731 0.000000 4 O 2.854507 4.931126 4.231883 0.000000 5 H 3.745248 5.098761 4.336244 0.977940 0.000000 6 N 7.612011 7.011318 4.036814 4.815715 4.105792 7 N 5.596594 5.992473 4.019326 2.743284 1.925505 8 N 5.649480 6.189354 2.981879 2.948644 2.508301 9 N 2.566286 5.587374 5.303646 4.211033 5.163801 10 N 9.355291 11.599270 12.208032 11.763727 12.728390 11 C 6.848973 6.502087 4.477447 4.013433 3.154587 12 C 6.916345 6.794335 3.015001 4.248469 3.757225 13 C 4.688807 6.143565 2.788826 2.416777 2.489229 14 C 3.360717 4.916092 2.989550 1.376068 1.905917 15 C 3.717189 3.692480 2.419363 2.488605 2.934660 16 C 3.602728 2.338435 3.607015 2.807374 3.151820 17 C 4.703173 1.342615 3.994841 4.134304 4.373510 18 C 5.614518 2.404718 3.562151 5.050072 5.326474 19 C 5.817826 3.585931 2.341110 4.869793 5.122662 20 C 5.120123 4.061384 1.350513 3.804654 4.061220 21 C 2.868783 4.866261 3.246881 2.399962 3.205510 22 C 1.742522 5.005628 4.661630 2.913115 3.869535 23 C 1.714526 5.990600 7.050788 4.523142 5.441016 24 C 2.542846 6.110031 6.627212 4.952303 5.916137 25 C 3.989468 7.100014 7.664091 6.408920 7.374510 26 C 4.706028 8.062808 9.010745 7.374344 8.331367 27 C 6.081259 9.114424 10.044829 8.708766 9.670901 28 C 6.767044 9.315573 9.914363 9.180213 10.145692 29 C 6.299633 8.506747 8.714346 8.433878 9.385723 30 C 4.982981 7.370753 7.506955 7.048778 7.999735 31 C 8.198038 10.560860 11.166596 10.608406 11.573447 32 H 7.361104 6.764454 5.441307 4.592299 3.648932 33 H 7.420979 7.282117 2.761552 4.940065 4.601756 34 H 3.020895 2.591968 4.485385 2.428898 2.780201 35 H 6.241882 2.669736 4.491320 6.024020 6.347759 36 H 3.734615 5.610689 3.030665 3.326959 4.057060 37 H 2.446276 6.588329 8.087929 5.294069 6.157609 38 H 4.433332 8.166219 9.364011 7.229420 8.159338 39 H 6.778409 9.926401 11.065501 9.500546 10.452922 40 H 7.123325 8.915696 8.841473 9.050098 9.981224 41 H 4.919314 6.875271 6.569994 6.601843 7.521213 42 H 5.274624 6.506258 2.259336 3.352478 3.524240 43 H 4.702372 6.971460 3.832254 2.599075 2.703613 6 7 8 9 10 6 N 0.000000 7 N 2.252230 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.182004 6.620923 6.150785 0.000000 10 N 15.678328 14.237910 13.681773 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410898 12 C 1.322655 2.200077 1.340549 7.194411 14.602521 13 C 3.609828 2.432720 1.452929 4.912324 12.370964 14 C 4.480636 2.871147 2.438414 3.779513 11.382496 15 C 4.923523 3.735735 3.286251 3.585365 10.939893 16 C 5.545536 4.219055 4.204080 3.989387 11.057423 17 C 6.140408 5.177232 5.143640 4.763485 11.238191 18 C 6.414978 5.851321 5.517219 5.014607 11.064601 19 C 5.670289 5.359285 4.752773 4.981010 11.298274 20 C 4.764374 4.266069 3.537173 4.479227 11.388786 21 C 5.778425 4.332100 3.760720 2.408605 9.954178 22 C 7.084305 5.394077 5.047189 1.301525 8.877407 23 C 9.193529 7.256048 7.183720 2.306980 7.768296 24 C 9.300270 7.567226 7.257601 1.376982 6.865846 25 C 10.626967 8.980606 8.586861 2.459327 5.390087 26 C 11.805673 10.039954 9.744852 3.737051 4.831788 27 C 13.039124 11.342120 10.982058 4.876596 3.509241 28 C 13.212431 11.691287 11.193840 5.074559 2.595219 29 C 12.178961 10.804395 10.209458 4.229187 3.510289 30 C 10.852791 9.431004 8.869493 2.845656 4.833025 31 C 14.570697 13.097411 12.564486 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562965 16.160904 33 H 2.150385 3.228120 2.128976 7.341962 14.525117 34 H 5.852881 4.200492 4.460024 4.096926 11.170356 35 H 7.452162 6.933173 6.600136 5.442067 10.772145 36 H 6.027947 4.878717 4.035731 2.571392 9.727523 37 H 10.054218 8.034314 8.076762 3.349824 7.731182 38 H 11.849579 9.953466 9.787623 4.091073 5.633147 39 H 13.949288 12.179283 11.880678 5.839043 3.491191 40 H 12.494398 11.279001 10.588663 4.862108 3.493132 41 H 10.075955 8.806467 8.150512 2.478996 5.649358 42 H 3.933455 3.307648 2.068634 4.962778 12.160888 43 H 4.155108 2.793280 2.085098 5.134229 12.484685 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481050 2.537227 0.000000 14 C 4.056598 3.614577 1.517767 0.000000 15 C 4.658296 4.122818 2.692125 1.572096 0.000000 16 C 5.043879 5.040837 3.893803 2.590434 1.479086 17 C 5.771207 5.741076 4.991040 3.827764 2.451107 18 C 6.345631 5.883275 5.310170 4.373753 2.813111 19 C 5.827571 4.972224 4.517278 3.896138 2.435372 20 C 4.883483 3.909843 3.185583 2.686994 1.469435 21 C 5.477259 4.792713 2.598770 1.469025 1.584591 22 C 6.610917 6.176955 3.886065 2.620848 2.680472 23 C 8.506930 8.407951 6.088533 4.794255 4.887763 24 C 8.796820 8.380976 6.046678 4.835979 4.718623 25 C 10.195682 9.652216 7.329808 6.190554 5.946530 26 C 11.283953 10.869308 8.494519 7.334196 7.186332 27 C 12.574855 12.062267 9.703786 8.585247 8.353596 28 C 12.881637 12.172047 9.897550 8.852864 8.474879 29 C 11.949169 11.105991 8.924901 7.939426 7.460850 30 C 10.585366 9.802743 7.597357 6.570187 6.130780 31 C 14.277586 13.508694 11.258754 10.247892 9.829929 32 H 1.080214 3.136533 4.463224 4.873025 5.426466 33 H 3.150503 1.079563 2.876448 4.063550 4.430884 34 H 5.115691 5.457031 4.160562 2.759301 2.219282 35 H 7.404687 6.933352 6.349492 5.375707 3.807092 36 H 5.950302 4.890351 2.756748 2.177708 2.211852 37 H 9.280730 9.331944 7.031399 5.735405 5.865085 38 H 11.217502 10.981446 8.580652 7.388329 7.382912 39 H 13.427816 12.997917 10.609369 9.477109 9.302796 40 H 12.372918 11.386715 9.318702 8.419660 7.841533 41 H 9.908129 8.997590 6.901886 5.948623 5.402205 42 H 4.145737 2.666375 1.086333 2.176648 2.907517 43 H 3.904308 3.175091 1.092950 2.120433 3.562224 16 17 18 19 20 16 C 0.000000 17 C 1.346525 0.000000 18 C 2.412767 1.448526 0.000000 19 C 2.775081 2.382835 1.350886 0.000000 20 C 2.440256 2.729900 2.349680 1.336452 0.000000 21 C 2.639517 3.734470 4.059035 3.642733 2.644891 22 C 3.100370 4.137604 4.645949 4.582726 3.860399 23 C 4.748863 5.594357 6.315822 6.620372 6.126066 24 C 4.818050 5.539010 5.952693 6.136295 5.728112 25 C 6.054294 6.589484 6.809268 7.017299 6.771119 26 C 7.169445 7.705081 8.034695 8.338879 8.098541 27 C 8.358069 8.781937 8.976267 9.282896 9.144504 28 C 8.590077 8.895884 8.862516 9.090441 9.059075 29 C 7.693881 7.959014 7.776817 7.902366 7.901674 30 C 6.385689 6.755750 6.674083 6.776216 6.670647 31 C 9.946667 10.176195 10.057258 10.289178 10.331923 32 H 5.571611 6.224296 6.926032 6.563607 5.725577 33 H 5.521643 6.133586 6.029528 4.941222 3.929383 34 H 1.082038 2.111832 3.397737 3.856977 3.429582 35 H 3.307818 2.185033 1.088529 2.160083 3.326910 36 H 3.478726 4.387710 4.375343 3.699567 2.711159 37 H 5.577778 6.368238 7.177138 7.587410 7.136481 38 H 7.268667 7.894733 8.405283 8.762404 8.441843 39 H 9.242489 9.676302 9.941794 10.298881 10.152372 40 H 8.154054 8.316075 7.947241 7.997440 8.091960 41 H 5.794741 6.125624 5.889342 5.866614 5.780936 42 H 4.305713 5.247935 5.271404 4.269422 2.964865 43 H 4.680010 5.878810 6.294717 5.551954 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093611 4.721439 3.029356 2.508523 1.400482 27 C 7.279007 5.973964 4.410655 3.779734 2.421918 28 C 7.450538 6.309413 5.210181 4.270647 2.794868 29 C 6.490751 5.521081 4.950603 3.765181 2.421881 30 C 5.131191 4.136214 3.768393 2.486044 1.399935 31 C 8.828703 7.727474 6.621499 5.706019 4.230254 32 H 6.302764 7.324384 9.050054 9.460068 10.887568 33 H 5.009517 6.461489 8.796844 8.608619 9.784796 34 H 2.960628 3.076411 4.312612 4.685125 6.013815 35 H 4.893707 5.287747 6.708815 6.258232 6.923968 36 H 1.085133 2.128777 4.479197 3.910623 4.947731 37 H 4.931998 3.482963 1.080081 2.211014 2.943518 38 H 6.288635 4.840919 2.738264 2.738074 2.162428 39 H 8.220258 6.865739 5.072240 4.653622 3.404636 40 H 6.951533 6.156800 5.889983 4.632703 3.404676 41 H 4.481559 3.742409 4.034333 2.678142 2.147181 42 H 2.758270 4.153792 6.487359 6.216869 7.367783 43 H 3.078045 4.113087 6.091158 6.147142 7.433751 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918122 13.235189 13.610271 12.727625 11.354125 33 H 11.055629 12.180056 12.174895 11.039784 9.791918 34 H 6.984648 8.246247 8.652063 7.900042 6.573184 35 H 8.102869 8.923324 8.717296 7.641397 6.671308 36 H 6.251254 7.320116 7.320561 6.249422 4.962115 37 H 2.923497 4.253714 5.283556 5.303812 4.304210 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871190 3.392693 2.145006 1.083332 42 H 8.610082 9.730558 9.775262 8.706418 7.439646 43 H 8.502354 9.727590 10.008337 9.124591 7.809139 31 32 33 34 35 31 C 0.000000 32 H 15.019084 0.000000 33 H 13.463601 4.165985 0.000000 34 H 10.040046 5.510431 6.080599 0.000000 35 H 9.822182 7.950797 7.025914 4.190723 0.000000 36 H 8.638313 6.873429 4.873734 3.970081 5.143651 37 H 6.623480 9.745333 9.774944 5.015289 7.510460 38 H 4.583317 11.782599 11.261599 6.924072 8.543966 39 H 2.675138 14.051054 13.152273 9.050240 9.876213 40 H 2.676101 13.192893 11.226407 8.483408 7.734829 41 H 4.596810 10.721467 8.920136 6.136644 5.917693 42 H 11.083040 5.194893 2.573188 4.782281 6.256882 43 H 11.371397 4.811173 3.529767 4.757747 7.318232 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589672 2.280468 0.000000 39 H 8.309999 4.707677 2.454498 0.000000 40 H 6.579932 6.321481 4.956013 4.302101 0.000000 41 H 4.182901 4.775454 4.295504 4.955130 2.476303 42 H 2.492782 7.493906 8.823869 10.686080 8.984372 43 H 3.219980 6.969498 8.507379 10.579530 9.580654 41 42 43 41 H 0.000000 42 H 6.645229 0.000000 43 H 7.209413 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251300 0.0642731 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1512696788 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1171438815 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000040 -0.000029 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1242 250. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3224 3044. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 5 cycles NFock= 5 Conv=0.22D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001660 -0.000000429 0.000000135 2 9 -0.000000082 -0.000002544 -0.000000186 3 9 -0.000001196 0.000001149 -0.000000109 4 8 0.000001527 0.000000829 0.000000002 5 1 0.000001826 0.000000607 0.000000392 6 7 0.000000571 0.000002074 0.000000068 7 7 0.000001487 0.000001133 0.000000248 8 7 0.000000904 0.000001848 0.000000258 9 7 0.000000022 0.000000111 0.000000043 10 7 -0.000001790 -0.000001357 -0.000000206 11 6 0.000001171 0.000001424 0.000000427 12 6 -0.000000408 0.000002128 -0.000000169 13 6 0.000000402 0.000002044 0.000000024 14 6 0.000000331 0.000000275 0.000000293 15 6 -0.000000110 0.000000504 -0.000000276 16 6 0.000000153 -0.000000906 0.000000046 17 6 -0.000000636 -0.000001790 -0.000000147 18 6 -0.000001617 -0.000001417 -0.000000307 19 6 -0.000001675 -0.000000256 -0.000000247 20 6 -0.000001532 -0.000000235 0.000000225 21 6 0.000000344 0.000000697 -0.000000096 22 6 0.000000344 0.000000180 0.000000110 23 6 0.000001425 -0.000000724 -0.000000041 24 6 0.000000537 -0.000000443 0.000000055 25 6 -0.000000020 -0.000000654 -0.000000073 26 6 0.000000597 -0.000001075 -0.000000074 27 6 0.000000021 -0.000001321 0.000000021 28 6 -0.000000892 -0.000001051 -0.000000228 29 6 -0.000001369 -0.000000523 -0.000000288 30 6 -0.000000996 -0.000000518 -0.000000131 31 6 -0.000001385 -0.000001289 -0.000000137 32 1 0.000001778 0.000001061 0.000000290 33 1 -0.000000695 0.000002444 0.000000181 34 1 0.000000952 -0.000001089 0.000000003 35 1 -0.000002019 -0.000002130 -0.000000372 36 1 -0.000000536 0.000001048 0.000000083 37 1 0.000002017 -0.000001018 0.000000092 38 1 0.000001364 -0.000001014 0.000000070 39 1 0.000000549 -0.000001415 -0.000000076 40 1 -0.000002231 -0.000000631 -0.000000238 41 1 -0.000001413 -0.000000274 -0.000000111 42 1 -0.000000284 0.000002150 0.000000153 43 1 0.000000903 0.000002396 0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002544 RMS 0.000001017 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 0.000000081 Search for a local minimum. Step number 117 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 117 DE= 5.28D-11 DEPred=-5.63D-11 R=-9.37D-01 Trust test=-9.37D-01 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00206 0.00269 0.00325 0.00952 0.01112 Eigenvalues --- 0.01270 0.01537 0.01558 0.01593 0.01814 Eigenvalues --- 0.01879 0.01961 0.01987 0.02071 0.02098 Eigenvalues --- 0.02121 0.02153 0.02161 0.02164 0.02198 Eigenvalues --- 0.02213 0.02229 0.02241 0.02261 0.02387 Eigenvalues --- 0.02465 0.02553 0.02561 0.02602 0.02765 Eigenvalues --- 0.02957 0.03411 0.05081 0.05346 0.05630 Eigenvalues --- 0.05739 0.06123 0.06415 0.06988 0.07324 Eigenvalues --- 0.07758 0.08276 0.09164 0.10245 0.12269 Eigenvalues --- 0.13007 0.14752 0.15827 0.15876 0.15957 Eigenvalues --- 0.16000 0.16007 0.16012 0.16034 0.16122 Eigenvalues --- 0.16843 0.17836 0.19563 0.20506 0.20913 Eigenvalues --- 0.22026 0.22526 0.22836 0.22969 0.23860 Eigenvalues --- 0.23984 0.24433 0.24598 0.24762 0.25003 Eigenvalues --- 0.25054 0.25483 0.25732 0.26035 0.28041 Eigenvalues --- 0.29396 0.29729 0.30590 0.30770 0.32340 Eigenvalues --- 0.33238 0.34331 0.34635 0.34772 0.35047 Eigenvalues --- 0.35073 0.35184 0.35274 0.35348 0.35420 Eigenvalues --- 0.35438 0.35477 0.35658 0.35724 0.35792 Eigenvalues --- 0.36001 0.36312 0.37452 0.40753 0.41896 Eigenvalues --- 0.42484 0.42569 0.44389 0.45839 0.46611 Eigenvalues --- 0.46713 0.47836 0.48386 0.49128 0.50458 Eigenvalues --- 0.50849 0.51362 0.52365 0.52924 0.53625 Eigenvalues --- 0.55398 0.56393 0.56933 0.58492 0.61151 Eigenvalues --- 0.64824 0.69988 1.28622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.05796198D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.56999 0.43001 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 -0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 -0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 -0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 0.00000 2.45953 R14 2.60212 -0.00000 -0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86816 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 -0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97083 0.00000 0.00000 0.00000 0.00000 2.97083 R22 2.77606 -0.00000 -0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 -0.00000 0.00000 -0.00000 2.79507 R24 2.77683 -0.00000 -0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54456 0.00000 0.00000 0.00000 0.00000 2.54456 R27 2.04476 -0.00000 -0.00000 0.00000 -0.00000 2.04476 R28 2.73732 0.00000 -0.00000 0.00000 -0.00000 2.73732 R29 2.55281 0.00000 0.00000 -0.00000 0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 0.00000 2.05702 R31 2.52553 0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 0.00000 -0.00000 0.00000 0.00000 2.79147 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 0.00000 0.00000 -0.00000 0.00000 2.58399 R35 2.04106 -0.00000 -0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 -0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 0.00000 -0.00000 0.00000 -0.00000 2.64653 R38 2.64549 0.00000 -0.00000 0.00000 0.00000 2.64549 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 -0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 -0.00000 -0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 -0.00000 -0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 -0.00000 -0.00000 0.00000 -0.00000 1.55395 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86583 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-0.00000 0.00000 0.00000 0.02164 D91 0.00882 -0.00000 -0.00000 0.00000 0.00000 0.00882 D92 -3.12035 0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 0.00000 0.00000 -0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 -0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00478 -0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12460 -0.00000 -0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 -0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 -0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 -0.00000 0.00000 0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 -0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 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 0.000017 0.000004 NO Predicted change in Energy=-3.367208D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702884 5.253424 7.299987 2 9 0 -1.095087 8.018753 3.886670 3 9 0 3.921131 9.708279 4.018096 4 8 0 3.114601 5.637898 4.848977 5 1 0 3.291236 5.419322 3.912286 6 7 0 5.239027 7.464273 0.932071 7 7 0 4.373460 6.037491 2.444562 8 7 0 4.968085 7.082793 3.068146 9 7 0 2.058793 7.509275 8.470581 10 7 0 -0.511714 9.399507 15.388683 11 6 0 4.559880 6.315744 1.166686 12 6 0 5.473124 7.920335 2.151342 13 6 0 4.956315 7.167513 4.518555 14 6 0 3.554947 6.926147 5.049148 15 6 0 2.442635 8.032166 4.944382 16 6 0 1.083252 7.559950 4.602643 17 6 0 0.139082 8.436368 4.210767 18 6 0 0.379431 9.855971 4.369471 19 6 0 1.668189 10.259561 4.336111 20 6 0 2.682291 9.397529 4.456957 21 6 0 3.103877 7.548836 6.300878 22 6 0 2.323020 6.880684 7.361967 23 6 0 1.047580 5.474335 8.868863 24 6 0 1.335560 6.724875 9.341058 25 6 0 0.939871 7.282836 10.648889 26 6 0 0.403860 6.470883 11.656249 27 6 0 0.026658 7.010273 12.875419 28 6 0 0.187877 8.381329 13.106348 29 6 0 0.728882 9.202111 12.110866 30 6 0 1.100507 8.651703 10.894279 31 6 0 -0.199015 8.944596 14.368639 32 1 0 4.193059 5.666442 0.385206 33 1 0 5.989645 8.831710 2.412221 34 1 0 0.852067 6.506196 4.686086 35 1 0 -0.453337 10.488391 4.671858 36 1 0 3.744874 8.323851 6.708293 37 1 0 0.485868 4.683651 9.344125 38 1 0 0.287469 5.404410 11.498586 39 1 0 -0.386132 6.374522 13.650261 40 1 0 0.854345 10.263543 12.292024 41 1 0 1.519964 9.281010 10.118627 42 1 0 5.344807 8.140576 4.805508 43 1 0 5.602131 6.386935 4.928630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208302 0.000000 3 F 5.961305 5.294734 0.000000 4 O 2.854507 4.931123 4.231886 0.000000 5 H 3.745250 5.098776 4.336256 0.977940 0.000000 6 N 7.611998 7.011283 4.036826 4.815702 4.105776 7 N 5.596596 5.992501 4.019365 2.743285 1.925502 8 N 5.649478 6.189350 2.981894 2.948641 2.508293 9 N 2.566286 5.587376 5.303635 4.211033 5.163804 10 N 9.355290 11.599272 12.208018 11.763726 12.728393 11 C 6.848965 6.502091 4.477480 4.013425 3.154576 12 C 6.916333 6.794295 3.014995 4.248457 3.757210 13 C 4.688807 6.143562 2.788827 2.416778 2.489222 14 C 3.360716 4.916091 2.989551 1.376067 1.905918 15 C 3.717191 3.692480 2.419362 2.488606 2.934673 16 C 3.602730 2.338435 3.607017 2.807373 3.151837 17 C 4.703178 1.342615 3.994844 4.134302 4.373526 18 C 5.614524 2.404718 3.562151 5.050071 5.326489 19 C 5.817832 3.585932 2.341110 4.869796 5.122677 20 C 5.120123 4.061383 1.350514 3.804655 4.061233 21 C 2.868783 4.866263 3.246874 2.399962 3.205512 22 C 1.742523 5.005631 4.661622 2.913114 3.869537 23 C 1.714526 5.990604 7.050781 4.523142 5.441018 24 C 2.542846 6.110034 6.627202 4.952302 5.916139 25 C 3.989467 7.100017 7.664079 6.408920 7.374512 26 C 4.706027 8.062822 9.010733 7.374343 8.331368 27 C 6.081258 9.114437 10.044817 8.708765 9.670903 28 C 6.767043 9.315575 9.914349 9.180213 10.145694 29 C 6.299632 8.506738 8.714332 8.433878 9.385727 30 C 4.982981 7.370743 7.506941 7.048778 7.999738 31 C 8.198037 10.560862 11.166582 10.608405 11.573449 32 H 7.361097 6.764473 5.441349 4.592291 3.648924 33 H 7.420964 7.282054 2.761513 4.940051 4.601739 34 H 3.020895 2.591968 4.485387 2.428896 2.780217 35 H 6.241893 2.669733 4.491320 6.024021 6.347774 36 H 3.734615 5.610692 3.030655 3.326958 4.057060 37 H 2.446277 6.588333 8.087923 5.294070 6.157611 38 H 4.433331 8.166242 9.364001 7.229418 8.159337 39 H 6.778409 9.926420 11.065489 9.500544 10.452923 40 H 7.123324 8.915680 8.841458 9.050099 9.981229 41 H 4.919313 6.875251 6.569980 6.601844 7.521217 42 H 5.274626 6.506254 2.259328 3.352478 3.524235 43 H 4.702372 6.971458 3.832252 2.599078 2.703603 6 7 8 9 10 6 N 0.000000 7 N 2.252230 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181995 6.620931 6.150786 0.000000 10 N 15.678321 14.237918 13.681775 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410900 12 C 1.322655 2.200077 1.340549 7.194401 14.602514 13 C 3.609829 2.432718 1.452929 4.912325 12.370966 14 C 4.480628 2.871156 2.438414 3.779513 11.382496 15 C 4.923510 3.735762 3.286255 3.585363 10.939890 16 C 5.545514 4.219084 4.204080 3.989385 11.057420 17 C 6.140379 5.177262 5.143638 4.763487 11.238193 18 C 6.414952 5.851353 5.517219 5.014613 11.064607 19 C 5.670274 5.359321 4.752779 4.981013 11.298275 20 C 4.764367 4.266103 3.537181 4.479223 11.388780 21 C 5.778417 4.332109 3.760721 2.408605 9.954179 22 C 7.084295 5.394084 5.047188 1.301525 8.877407 23 C 9.193517 7.256050 7.183718 2.306980 7.768295 24 C 9.300260 7.567231 7.257601 1.376982 6.865846 25 C 10.626957 8.980612 8.586861 2.459327 5.390087 26 C 11.805662 10.039957 9.744850 3.737050 4.831788 27 C 13.039113 11.342124 10.982057 4.876595 3.509241 28 C 13.212423 11.691294 11.193841 5.074559 2.595219 29 C 12.178955 10.804406 10.209463 4.229188 3.510288 30 C 10.852784 9.431015 8.869498 2.845658 4.833025 31 C 14.570690 13.097419 12.564488 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562967 16.160909 33 H 2.150385 3.228120 2.128975 7.341945 14.525103 34 H 5.852859 4.200515 4.460022 4.096921 11.170350 35 H 7.452134 6.933205 6.600137 5.442079 10.772159 36 H 6.027944 4.878725 4.035733 2.571393 9.727525 37 H 10.054204 8.034315 8.076760 3.349824 7.731180 38 H 11.849565 9.953464 9.787616 4.091070 5.633147 39 H 13.949277 12.179285 11.880675 5.839041 3.491191 40 H 12.494394 11.279015 10.588671 4.862110 3.493132 41 H 10.075950 8.806482 8.150520 2.479000 5.649358 42 H 3.933458 3.307650 2.068635 4.962781 12.160893 43 H 4.155115 2.793266 2.085097 5.134229 12.484686 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537229 0.000000 14 C 4.056599 3.614567 1.517768 0.000000 15 C 4.658307 4.122796 2.692126 1.572098 0.000000 16 C 5.043887 5.040807 3.893802 2.590434 1.479086 17 C 5.771215 5.741039 4.991038 3.827764 2.451107 18 C 6.345643 5.883239 5.310170 4.373754 2.813111 19 C 5.827591 4.972195 4.517280 3.896142 2.435374 20 C 4.883504 3.909822 3.185585 2.686996 1.469434 21 C 5.477261 4.792702 2.598770 1.469024 1.584591 22 C 6.610915 6.176944 3.886065 2.620847 2.680472 23 C 8.506924 8.407939 6.088533 4.794254 4.887763 24 C 8.796817 8.380965 6.046679 4.835978 4.718621 25 C 10.195681 9.652207 7.329810 6.190553 5.946528 26 C 11.283949 10.869297 8.494517 7.334194 7.186332 27 C 12.574852 12.062257 9.703784 8.585245 8.353596 28 C 12.881638 12.172038 9.897552 8.852863 8.474877 29 C 11.949173 11.105985 8.924907 7.939428 7.460845 30 C 10.585369 9.802736 7.597363 6.570189 6.130775 31 C 14.277587 13.508687 11.258756 10.247891 9.829926 32 H 1.080213 3.136533 4.463222 4.873027 5.426484 33 H 3.150503 1.079563 2.876451 4.063534 4.430846 34 H 5.115694 5.457003 4.160560 2.759299 2.219281 35 H 7.404698 6.933315 6.349494 5.375711 3.807094 36 H 5.950306 4.890345 2.756747 2.177708 2.211852 37 H 9.280722 9.331933 7.031400 5.735404 5.865085 38 H 11.217494 10.981432 8.580645 7.388324 7.382914 39 H 13.427812 12.997906 10.609365 9.477106 9.302796 40 H 12.372924 11.386710 9.318711 8.419662 7.841527 41 H 9.908135 8.997585 6.901897 5.948626 5.402198 42 H 4.145739 2.666377 1.086333 2.176649 2.907515 43 H 3.904302 3.175103 1.092950 2.120433 3.562225 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448526 0.000000 19 C 2.775084 2.382837 1.350887 0.000000 20 C 2.440256 2.729900 2.349679 1.336453 0.000000 21 C 2.639517 3.734473 4.059041 3.642738 2.644891 22 C 3.100369 4.137607 4.645955 4.582730 3.860397 23 C 4.748862 5.594360 6.315828 6.620376 6.126063 24 C 4.818048 5.539012 5.952699 6.136297 5.728108 25 C 6.054291 6.589486 6.809274 7.017301 6.771114 26 C 7.169449 7.705092 8.034709 8.338887 8.098538 27 C 8.358071 8.781947 8.976280 9.282903 9.144501 28 C 8.590073 8.895886 8.862522 9.090442 9.059070 29 C 7.693872 7.959007 7.776814 7.902361 7.901666 30 C 6.385680 6.755742 6.674079 6.776211 6.670639 31 C 9.946664 10.176196 10.057264 10.289179 10.331918 32 H 5.571629 6.224318 6.926058 6.563639 5.725607 33 H 5.521595 6.133526 6.029464 4.941163 3.929336 34 H 1.082038 2.111833 3.397737 3.856979 3.429581 35 H 3.307818 2.185032 1.088529 2.160084 3.326910 36 H 3.478727 4.387714 4.375350 3.699573 2.711159 37 H 5.577778 6.368242 7.177144 7.587414 7.136479 38 H 7.268675 7.894750 8.405303 8.762415 8.441843 39 H 9.242495 9.676316 9.941812 10.298890 10.152371 40 H 8.154041 8.316062 7.947233 7.997431 8.091950 41 H 5.794725 6.125607 5.889328 5.866602 5.780925 42 H 4.305710 5.247931 5.271401 4.269421 2.964863 43 H 4.680010 5.878809 6.294717 5.551955 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093610 4.721438 3.029357 2.508523 1.400482 27 C 7.279006 5.973963 4.410655 3.779734 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490754 5.521081 4.950602 3.765181 2.421881 30 C 5.131193 4.136215 3.768392 2.486044 1.399935 31 C 8.828704 7.727474 6.621498 5.706019 4.230254 32 H 6.302769 7.324385 9.050049 9.460067 10.887569 33 H 5.009498 6.461472 8.796829 8.608603 9.784781 34 H 2.960625 3.076407 4.312608 4.685121 6.013810 35 H 4.893717 5.287758 6.708827 6.258245 6.923981 36 H 1.085133 2.128777 4.479196 3.910623 4.947732 37 H 4.931998 3.482963 1.080081 2.211013 2.943517 38 H 6.288631 4.840916 2.738265 2.738073 2.162428 39 H 8.220256 6.865737 5.072241 4.653622 3.404636 40 H 6.951537 6.156801 5.889981 4.632703 3.404676 41 H 4.481564 3.742411 4.034331 2.678142 2.147181 42 H 2.758270 4.153795 6.487361 6.216872 7.367787 43 H 3.078043 4.113087 6.091158 6.147142 7.433752 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918119 13.235188 13.610274 12.727630 11.354130 33 H 11.055612 12.180040 12.174881 11.039771 9.791904 34 H 6.984648 8.246246 8.652057 7.900031 6.573172 35 H 8.102893 8.923347 8.717310 7.641400 6.671310 36 H 6.251251 7.320114 7.320563 6.249428 4.962121 37 H 2.923498 4.253714 5.283554 5.303809 4.304207 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610081 9.730559 9.775267 8.706427 7.439655 43 H 8.502348 9.727585 10.008338 9.124598 7.809146 31 32 33 34 35 31 C 0.000000 32 H 15.019088 0.000000 33 H 13.463587 4.165985 0.000000 34 H 10.040040 5.510443 6.080558 0.000000 35 H 9.822196 7.950822 7.025850 4.190723 0.000000 36 H 8.638315 6.873436 4.873721 3.970079 5.143664 37 H 6.623478 9.745325 9.774929 5.015286 7.510472 38 H 4.583317 11.782593 11.261581 6.924078 8.543996 39 H 2.675138 14.051051 13.152256 9.050243 9.876241 40 H 2.676101 13.192902 11.226396 8.483393 7.734825 41 H 4.596810 10.721475 8.920124 6.136626 5.917683 42 H 11.083045 5.194895 2.573190 4.782277 6.256882 43 H 11.371398 4.811163 3.529788 4.757747 7.318234 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589665 2.280473 0.000000 39 H 8.309995 4.707678 2.454498 0.000000 40 H 6.579941 6.321478 4.956013 4.302101 0.000000 41 H 4.182913 4.775449 4.295504 4.955130 2.476303 42 H 2.492783 7.493908 8.823863 10.686078 8.984384 43 H 3.219976 6.969499 8.507367 10.579522 9.580664 41 42 43 41 H 0.000000 42 H 6.645243 0.000000 43 H 7.209426 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251299 0.0642732 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1511914944 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1170657036 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000024 0.000021 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2355 1846. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2253 2162. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001719 -0.000000270 0.000000083 2 9 -0.000000338 -0.000002642 -0.000000252 3 9 -0.000001328 0.000001139 -0.000000058 4 8 0.000001562 0.000000589 0.000000192 5 1 0.000001754 0.000000613 0.000000173 6 7 0.000000486 0.000001880 0.000000293 7 7 0.000001191 0.000001219 0.000000257 8 7 0.000000704 0.000001971 0.000000107 9 7 0.000000017 -0.000000058 -0.000000189 10 7 -0.000001754 -0.000001410 -0.000000262 11 6 0.000001297 0.000001458 0.000000176 12 6 -0.000000010 0.000002039 0.000000009 13 6 0.000000323 0.000001875 0.000000261 14 6 0.000000510 0.000001013 0.000000165 15 6 -0.000000346 -0.000000046 0.000000002 16 6 0.000000138 -0.000000868 -0.000000059 17 6 -0.000000084 -0.000001706 -0.000000077 18 6 -0.000001630 -0.000001483 -0.000000268 19 6 -0.000001935 -0.000000381 -0.000000260 20 6 -0.000001147 0.000000027 0.000000018 21 6 0.000000020 0.000000596 0.000000079 22 6 0.000000518 0.000000239 0.000000124 23 6 0.000001447 -0.000000752 0.000000058 24 6 0.000000527 -0.000000335 0.000000042 25 6 0.000000017 -0.000000619 -0.000000037 26 6 0.000000537 -0.000000984 -0.000000018 27 6 0.000000088 -0.000001091 -0.000000046 28 6 -0.000000897 -0.000001060 -0.000000160 29 6 -0.000001462 -0.000000738 -0.000000093 30 6 -0.000000958 -0.000000549 -0.000000138 31 6 -0.000001396 -0.000001255 -0.000000237 32 1 0.000001738 0.000001068 0.000000249 33 1 -0.000000682 0.000002437 0.000000123 34 1 0.000000922 -0.000001002 -0.000000013 35 1 -0.000001966 -0.000002072 -0.000000319 36 1 -0.000000549 0.000001110 0.000000011 37 1 0.000001984 -0.000001109 0.000000123 38 1 0.000001329 -0.000001087 0.000000028 39 1 0.000000513 -0.000001424 -0.000000073 40 1 -0.000002211 -0.000000621 -0.000000238 41 1 -0.000001378 -0.000000268 -0.000000148 42 1 -0.000000294 0.000002195 0.000000121 43 1 0.000001025 0.000002362 0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002642 RMS 0.000001007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000054 Search for a local minimum. Step number 118 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 118 DE= -1.19D-10 DEPred=-3.37D-11 R= 3.54D+00 Trust test= 3.54D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00158 0.00239 0.00349 0.00960 0.01112 Eigenvalues --- 0.01272 0.01546 0.01578 0.01595 0.01814 Eigenvalues --- 0.01879 0.01971 0.02007 0.02076 0.02099 Eigenvalues --- 0.02124 0.02153 0.02161 0.02166 0.02199 Eigenvalues --- 0.02213 0.02229 0.02242 0.02263 0.02392 Eigenvalues --- 0.02466 0.02551 0.02583 0.02607 0.02821 Eigenvalues --- 0.02958 0.03412 0.05086 0.05342 0.05633 Eigenvalues --- 0.05782 0.06154 0.06423 0.07012 0.07339 Eigenvalues --- 0.07737 0.08282 0.09203 0.10319 0.12249 Eigenvalues --- 0.13129 0.15107 0.15816 0.15882 0.15967 Eigenvalues --- 0.16001 0.16007 0.16012 0.16050 0.16125 Eigenvalues --- 0.16874 0.17888 0.19566 0.20592 0.20912 Eigenvalues --- 0.22020 0.22632 0.22838 0.22966 0.23855 Eigenvalues --- 0.24002 0.24432 0.24610 0.24802 0.25004 Eigenvalues --- 0.25043 0.25594 0.25809 0.26041 0.28059 Eigenvalues --- 0.29598 0.30096 0.30758 0.30983 0.32359 Eigenvalues --- 0.33225 0.34395 0.34634 0.34802 0.35050 Eigenvalues --- 0.35061 0.35188 0.35274 0.35350 0.35420 Eigenvalues --- 0.35436 0.35478 0.35663 0.35717 0.35800 Eigenvalues --- 0.36003 0.36308 0.37418 0.40882 0.41880 Eigenvalues --- 0.42518 0.42583 0.44520 0.45841 0.46646 Eigenvalues --- 0.46843 0.47979 0.48594 0.49235 0.50651 Eigenvalues --- 0.51041 0.51467 0.52418 0.53010 0.53542 Eigenvalues --- 0.55602 0.56379 0.56923 0.58539 0.61184 Eigenvalues --- 0.64830 0.69817 1.28675 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-4.86868621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.48532 0.51468 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003057 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 -0.00000 0.00000 -0.00000 2.55210 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 0.00000 2.60039 R7 2.56014 -0.00000 -0.00000 0.00000 0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 0.00000 2.49946 R9 2.55993 0.00000 -0.00000 0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 -0.00000 0.00000 2.49640 R11 2.53327 -0.00000 -0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 -0.00000 0.00000 2.74564 R13 2.45953 -0.00000 -0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 -0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 -0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 -0.00000 0.00000 -0.00000 2.86817 R19 2.05287 0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 0.00000 0.00000 -0.00000 0.00000 2.06538 R21 2.97083 -0.00000 -0.00000 0.00000 0.00000 2.97083 R22 2.77605 -0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 0.00000 -0.00000 -0.00000 2.79507 R24 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 -0.00000 -0.00000 0.00000 0.00000 2.99444 R26 2.54456 -0.00000 -0.00000 0.00000 -0.00000 2.54456 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 0.00000 -0.00000 -0.00000 2.73732 R29 2.55281 0.00000 -0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 -0.00000 0.00000 0.00000 2.05702 R31 2.52553 0.00000 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0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.131641D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702853 5.253438 7.299978 2 9 0 -1.095084 8.018715 3.886613 3 9 0 3.921119 9.708284 4.018103 4 8 0 3.114607 5.637900 4.848986 5 1 0 3.291245 5.419323 3.912296 6 7 0 5.239043 7.464279 0.932085 7 7 0 4.373471 6.037498 2.444575 8 7 0 4.968090 7.082802 3.068159 9 7 0 2.058785 7.509279 8.470583 10 7 0 -0.511664 9.399497 15.388710 11 6 0 4.559896 6.315750 1.166698 12 6 0 5.473134 7.920343 2.151357 13 6 0 4.956313 7.167526 4.518568 14 6 0 3.554943 6.926154 5.049153 15 6 0 2.442622 8.032163 4.944372 16 6 0 1.083248 7.559935 4.602620 17 6 0 0.139077 8.436343 4.210725 18 6 0 0.379412 9.855948 4.369423 19 6 0 1.668167 10.259550 4.336079 20 6 0 2.682274 9.397526 4.456945 21 6 0 3.103858 7.548845 6.300876 22 6 0 2.323001 6.880692 7.361964 23 6 0 1.047556 5.474346 8.868858 24 6 0 1.335548 6.724881 9.341059 25 6 0 0.939871 7.282838 10.648895 26 6 0 0.403832 6.470889 11.656244 27 6 0 0.026642 7.010276 12.875420 28 6 0 0.187902 8.381324 13.106365 29 6 0 0.728933 9.202102 12.110894 30 6 0 1.100546 8.651698 10.894302 31 6 0 -0.198978 8.944588 14.368661 32 1 0 4.193081 5.666446 0.385218 33 1 0 5.989651 8.831720 2.412236 34 1 0 0.852070 6.506180 4.686065 35 1 0 -0.453366 10.488364 4.671794 36 1 0 3.744845 8.323869 6.708291 37 1 0 0.485841 4.683663 9.344117 38 1 0 0.287409 5.404422 11.498568 39 1 0 -0.386170 6.374528 13.650252 40 1 0 0.854427 10.263528 12.292065 41 1 0 1.520023 9.281002 10.118658 42 1 0 5.344798 8.140591 4.805521 43 1 0 5.602129 6.386952 4.928648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208289 0.000000 3 F 5.961297 5.294736 0.000000 4 O 2.854509 4.931120 4.231886 0.000000 5 H 3.745250 5.098763 4.336257 0.977940 0.000000 6 N 7.611999 7.011263 4.036830 4.815704 4.105779 7 N 5.596597 5.992478 4.019364 2.743285 1.925502 8 N 5.649481 6.189337 2.981895 2.948642 2.508294 9 N 2.566286 5.587414 5.303630 4.211031 5.163803 10 N 9.355291 11.599361 12.208014 11.763725 12.728393 11 C 6.848965 6.502064 4.477481 4.013426 3.154578 12 C 6.916336 6.794283 3.015000 4.248459 3.757213 13 C 4.688814 6.143557 2.788825 2.416777 2.489223 14 C 3.360719 4.916090 2.989548 1.376067 1.905917 15 C 3.717183 3.692479 2.419361 2.488605 2.934668 16 C 3.602719 2.338434 3.607018 2.807371 3.151828 17 C 4.703165 1.342615 3.994844 4.134300 4.373515 18 C 5.614513 2.404718 3.562151 5.050070 5.326479 19 C 5.817823 3.585933 2.341110 4.869796 5.122672 20 C 5.120115 4.061383 1.350514 3.804654 4.061230 21 C 2.868783 4.866268 3.246867 2.399961 3.205510 22 C 1.742523 5.005644 4.661616 2.913114 3.869536 23 C 1.714526 5.990617 7.050774 4.523143 5.441018 24 C 2.542847 6.110070 6.627196 4.952302 5.916139 25 C 3.989468 7.100072 7.664074 6.408919 7.374512 26 C 4.706028 8.062858 9.010729 7.374343 8.331367 27 C 6.081259 9.114486 10.044812 8.708764 9.670902 28 C 6.767044 9.315652 9.914345 9.180212 10.145694 29 C 6.299633 8.506835 8.714329 8.433877 9.385727 30 C 4.982982 7.370832 7.506938 7.048777 7.999739 31 C 8.198039 10.560946 11.166579 10.608404 11.573449 32 H 7.361095 6.764439 5.441349 4.592292 3.648925 33 H 7.420968 7.282049 2.761521 4.940052 4.601742 34 H 3.020884 2.591967 4.485389 2.428894 2.780207 35 H 6.241881 2.669733 4.491320 6.024020 6.347765 36 H 3.734618 5.610695 3.030642 3.326957 4.057059 37 H 2.446276 6.588342 8.087916 5.294070 6.157611 38 H 4.433332 8.166252 9.363996 7.229419 8.159336 39 H 6.778409 9.926457 11.065484 9.500544 10.452922 40 H 7.123325 8.915795 8.841455 9.050098 9.981229 41 H 4.919314 6.875357 6.569977 6.601843 7.521218 42 H 5.274632 6.506254 2.259325 3.352478 3.524235 43 H 4.702385 6.971453 3.832249 2.599076 2.703602 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181994 6.620928 6.150783 0.000000 10 N 15.678320 14.237915 13.681767 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410900 12 C 1.322655 2.200077 1.340549 7.194399 14.602507 13 C 3.609829 2.432718 1.452929 4.912320 12.370951 14 C 4.480628 2.871154 2.438414 3.779512 11.382493 15 C 4.923506 3.735753 3.286252 3.585373 10.939908 16 C 5.545504 4.219068 4.204072 3.989409 11.057463 17 C 6.140362 5.177242 5.143627 4.763520 11.238260 18 C 6.414935 5.851334 5.517209 5.014645 11.064676 19 C 5.670262 5.359307 4.752772 4.981034 11.298319 20 C 4.764362 4.266095 3.537178 4.479231 11.388799 21 C 5.778416 4.332107 3.760720 2.408604 9.954177 22 C 7.084294 5.394082 5.047188 1.301525 8.877407 23 C 9.193518 7.256050 7.183720 2.306980 7.768297 24 C 9.300260 7.567230 7.257599 1.376982 6.865846 25 C 10.626957 8.980610 8.586858 2.459327 5.390087 26 C 11.805663 10.039956 9.744850 3.737052 4.831788 27 C 13.039114 11.342123 10.982055 4.876596 3.509242 28 C 13.212423 11.691291 11.193835 5.074558 2.595219 29 C 12.178953 10.804402 10.209453 4.229186 3.510288 30 C 10.852783 9.431011 8.869489 2.845655 4.833025 31 C 14.570689 13.097416 12.564481 6.476490 1.159833 32 H 2.150652 2.100278 3.131274 8.562966 16.160912 33 H 2.150385 3.228120 2.128975 7.341943 14.525094 34 H 5.852850 4.200501 4.460016 4.096944 11.170393 35 H 7.452116 6.933185 6.600127 5.442118 10.772248 36 H 6.027942 4.878723 4.035732 2.571387 9.727513 37 H 10.054205 8.034315 8.076762 3.349824 7.731184 38 H 11.849567 9.953465 9.787621 4.091074 5.633147 39 H 13.949278 12.179284 11.880675 5.839043 3.491192 40 H 12.494391 11.279010 10.588658 4.862107 3.493131 41 H 10.075948 8.806477 8.150508 2.478995 5.649357 42 H 3.933458 3.307649 2.068635 4.962774 12.160875 43 H 4.155115 2.793267 2.085097 5.134220 12.484662 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537229 0.000000 14 C 4.056597 3.614567 1.517768 0.000000 15 C 4.658299 4.122795 2.692127 1.572098 0.000000 16 C 5.043871 5.040802 3.893800 2.590433 1.479085 17 C 5.771192 5.741029 4.991034 3.827763 2.451106 18 C 6.345621 5.883229 5.310168 4.373754 2.813112 19 C 5.827575 4.972190 4.517280 3.896142 2.435376 20 C 4.883496 3.909821 3.185585 2.686995 1.469434 21 C 5.477258 4.792702 2.598772 1.469024 1.584592 22 C 6.610914 6.176944 3.886065 2.620847 2.680475 23 C 8.506924 8.407941 6.088535 4.794255 4.887763 24 C 8.796817 8.380965 6.046676 4.835978 4.718628 25 C 10.195681 9.652205 7.329803 6.190552 5.946540 26 C 11.283949 10.869297 8.494516 7.334195 7.186339 27 C 12.574852 12.062256 9.703780 8.585245 8.353605 28 C 12.881637 12.172034 9.897541 8.852861 8.474893 29 C 11.949173 11.105977 8.924889 7.939424 7.460866 30 C 10.585369 9.802729 7.597347 6.570185 6.130795 31 C 14.277587 13.508681 11.258743 10.247889 9.829944 32 H 1.080213 3.136532 4.463222 4.873025 5.426473 33 H 3.150503 1.079563 2.876450 4.063535 4.430849 34 H 5.115680 5.456999 4.160558 2.759300 2.219281 35 H 7.404674 6.933306 6.349493 5.375711 3.807094 36 H 5.950303 4.890344 2.756750 2.177707 2.211851 37 H 9.280723 9.331934 7.031402 5.735405 5.865083 38 H 11.217495 10.981437 8.580652 7.388328 7.382916 39 H 13.427812 12.997906 10.609364 9.477107 9.302803 40 H 12.372923 11.386700 9.318688 8.419657 7.841552 41 H 9.908135 8.997576 6.901874 5.948620 5.402223 42 H 4.145738 2.666377 1.086333 2.176649 2.907519 43 H 3.904303 3.175102 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775085 2.382838 1.350887 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639520 3.734476 4.059045 3.642740 2.644889 22 C 3.100378 4.137618 4.645965 4.582736 3.860397 23 C 4.748868 5.594369 6.315835 6.620379 6.126061 24 C 4.818068 5.539041 5.952726 6.136314 5.728113 25 C 6.054320 6.589529 6.809316 7.017327 6.771125 26 C 7.169466 7.705119 8.034736 8.338904 8.098544 27 C 8.358096 8.781984 8.976318 9.282927 9.144510 28 C 8.590112 8.895945 8.862582 9.090481 9.059086 29 C 7.693922 7.959082 7.776893 7.902412 7.901688 30 C 6.385727 6.755813 6.674152 6.776258 6.670659 31 C 9.946705 10.176260 10.057330 10.289221 10.331936 32 H 5.571610 6.224290 6.926030 6.563619 5.725597 33 H 5.521595 6.133523 6.029462 4.941163 3.929340 34 H 1.082038 2.111832 3.397737 3.856980 3.429581 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478728 4.387716 4.375353 3.699574 2.711154 37 H 5.577781 6.368247 7.177148 7.587415 7.136476 38 H 7.268679 7.894758 8.405311 8.762420 8.441843 39 H 9.242512 9.676344 9.941840 10.298908 10.152377 40 H 8.154100 8.316153 7.947328 7.997494 8.091977 41 H 5.794784 6.125695 5.889420 5.866662 5.780952 42 H 4.305711 5.247932 5.271404 4.269424 2.964865 43 H 4.680008 5.878806 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093611 4.721439 3.029356 2.508523 1.400482 27 C 7.279007 5.973964 4.410655 3.779734 2.421918 28 C 7.450537 6.309413 5.210182 4.270647 2.794868 29 C 6.490750 5.521080 4.950604 3.765182 2.421881 30 C 5.131189 4.136214 3.768394 2.486044 1.399935 31 C 8.828702 7.727474 6.621500 5.706019 4.230254 32 H 6.302765 7.324383 9.050048 9.460067 10.887570 33 H 5.009500 6.461473 8.796831 8.608603 9.784778 34 H 2.960628 3.076417 4.312616 4.685142 6.013839 35 H 4.893722 5.287771 6.708837 6.258279 6.924034 36 H 1.085133 2.128776 4.479196 3.910619 4.947726 37 H 4.931998 3.482963 1.080081 2.211014 2.943518 38 H 6.288635 4.840919 2.738263 2.738074 2.162428 39 H 8.220258 6.865739 5.072240 4.653622 3.404636 40 H 6.951531 6.156799 5.889984 4.632703 3.404676 41 H 4.481557 3.742408 4.034334 2.678142 2.147181 42 H 2.758272 4.153794 6.487362 6.216867 7.367778 43 H 3.078046 4.113088 6.091161 6.147137 7.433741 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918119 13.235189 13.610276 12.727634 11.354133 33 H 11.055613 12.180039 12.174874 11.039760 9.791895 34 H 6.984666 8.246271 8.652095 7.900079 6.573218 35 H 8.102927 8.923395 8.717387 7.641499 6.671401 36 H 6.251251 7.320112 7.320553 6.249411 4.962104 37 H 2.923497 4.253715 5.283557 5.303813 4.304211 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871190 3.392693 2.145006 1.083332 42 H 8.610079 9.730553 9.775252 8.706405 7.439635 43 H 8.502347 9.727578 10.008319 9.124570 7.809120 31 32 33 34 35 31 C 0.000000 32 H 15.019091 0.000000 33 H 13.463579 4.165985 0.000000 34 H 10.040081 5.510426 6.080557 0.000000 35 H 9.822281 7.950792 7.025848 4.190722 0.000000 36 H 8.638304 6.873432 4.873721 3.970081 5.143669 37 H 6.623481 9.745325 9.774931 5.015292 7.510477 38 H 4.583316 11.782592 11.261588 6.924082 8.544007 39 H 2.675138 14.051051 13.152258 9.050261 9.876278 40 H 2.676101 13.192906 11.226380 8.483450 7.734947 41 H 4.596810 10.721479 8.920110 6.136682 5.917797 42 H 11.083029 5.194894 2.573190 4.782278 6.256886 43 H 11.371377 4.811164 3.529786 4.757744 7.318236 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589672 2.280466 0.000000 39 H 8.309996 4.707677 2.454498 0.000000 40 H 6.579918 6.321483 4.956013 4.302101 0.000000 41 H 4.182886 4.775455 4.295504 4.955130 2.476302 42 H 2.492785 7.493910 8.823870 10.686077 8.984355 43 H 3.219982 6.969503 8.507377 10.579521 9.580628 41 42 43 41 H 0.000000 42 H 6.645214 0.000000 43 H 7.209391 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251289 0.0642730 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1506291262 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1165033481 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000004 -0.000008 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2660. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1225 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2660. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2822 1262. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001737 -0.000000290 0.000000185 2 9 -0.000000076 -0.000002533 -0.000000191 3 9 -0.000001424 0.000001131 -0.000000006 4 8 0.000001552 0.000000675 0.000000181 5 1 0.000001773 0.000000552 0.000000186 6 7 0.000000359 0.000001779 0.000000167 7 7 0.000001498 0.000001393 0.000000104 8 7 0.000000566 0.000001745 0.000000375 9 7 -0.000000085 0.000000062 -0.000000052 10 7 -0.000001825 -0.000001408 -0.000000263 11 6 0.000001186 0.000001306 0.000000173 12 6 -0.000000060 0.000002229 0.000000149 13 6 0.000000541 0.000001955 0.000000137 14 6 0.000000375 0.000000530 0.000000093 15 6 -0.000000088 0.000000470 0.000000080 16 6 0.000000119 -0.000000978 -0.000000053 17 6 -0.000000603 -0.000001794 -0.000000196 18 6 -0.000001468 -0.000001364 -0.000000220 19 6 -0.000001674 -0.000000696 -0.000000129 20 6 -0.000001352 0.000000224 -0.000000279 21 6 0.000000231 0.000000716 -0.000000041 22 6 0.000000439 0.000000156 0.000000038 23 6 0.000001432 -0.000000684 0.000000100 24 6 0.000000457 -0.000000563 0.000000065 25 6 0.000000049 -0.000000695 -0.000000040 26 6 0.000000554 -0.000000970 -0.000000010 27 6 0.000000136 -0.000001236 -0.000000115 28 6 -0.000000948 -0.000001020 -0.000000146 29 6 -0.000001450 -0.000000713 -0.000000258 30 6 -0.000000991 -0.000000468 -0.000000078 31 6 -0.000001286 -0.000001242 -0.000000204 32 1 0.000001760 0.000001051 0.000000229 33 1 -0.000000656 0.000002579 0.000000143 34 1 0.000000904 -0.000001144 0.000000024 35 1 -0.000002061 -0.000002040 -0.000000341 36 1 -0.000000497 0.000001110 0.000000081 37 1 0.000001991 -0.000001047 0.000000108 38 1 0.000001373 -0.000001073 0.000000054 39 1 0.000000547 -0.000001435 -0.000000046 40 1 -0.000002263 -0.000000600 -0.000000248 41 1 -0.000001432 -0.000000258 -0.000000145 42 1 -0.000000295 0.000002180 0.000000125 43 1 0.000000956 0.000002409 0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002579 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000046 Search for a local minimum. Step number 119 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 119 DE= 2.96D-11 DEPred=-2.13D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 8.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00199 0.00272 0.00353 0.00959 0.01112 Eigenvalues --- 0.01272 0.01544 0.01575 0.01595 0.01814 Eigenvalues --- 0.01879 0.01971 0.01994 0.02067 0.02099 Eigenvalues --- 0.02123 0.02154 0.02162 0.02166 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02264 0.02388 Eigenvalues --- 0.02466 0.02546 0.02570 0.02606 0.02793 Eigenvalues --- 0.02965 0.03410 0.05064 0.05322 0.05621 Eigenvalues --- 0.05758 0.06149 0.06427 0.07011 0.07332 Eigenvalues --- 0.07748 0.08280 0.09185 0.10275 0.12269 Eigenvalues --- 0.13062 0.14825 0.15783 0.15871 0.15960 Eigenvalues --- 0.16000 0.16006 0.16011 0.16038 0.16120 Eigenvalues --- 0.16829 0.17864 0.19570 0.20572 0.20904 Eigenvalues --- 0.22017 0.22521 0.22838 0.22967 0.23855 Eigenvalues --- 0.24001 0.24431 0.24597 0.24761 0.25004 Eigenvalues --- 0.25053 0.25484 0.25762 0.26032 0.28050 Eigenvalues --- 0.29582 0.29735 0.30714 0.30766 0.32367 Eigenvalues --- 0.33208 0.34358 0.34640 0.34800 0.35031 Eigenvalues --- 0.35064 0.35181 0.35274 0.35348 0.35420 Eigenvalues --- 0.35436 0.35475 0.35662 0.35711 0.35796 Eigenvalues --- 0.36002 0.36308 0.37315 0.40805 0.41878 Eigenvalues --- 0.42491 0.42576 0.44502 0.45838 0.46606 Eigenvalues --- 0.46728 0.47864 0.48445 0.49180 0.50588 Eigenvalues --- 0.50818 0.51405 0.52328 0.52978 0.53480 Eigenvalues --- 0.55509 0.56354 0.56930 0.58484 0.61163 Eigenvalues --- 0.64835 0.69704 1.28577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-3.35585661D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.98650330D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 -0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97083 0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 -0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 0.00000 0.00000 -0.00000 -0.00000 2.79507 R24 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 0.00000 0.00000 0.00000 0.00000 2.54456 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 0.00000 0.00000 -0.00000 -0.00000 2.73732 R29 2.55281 -0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 -0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 -0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86583 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94978 0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 -0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 0.00000 0.00000 -0.00000 -0.00000 1.90511 A18 1.96091 -0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00703 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 -0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 -0.00000 0.00000 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0.00000 0.00000 -2.58419 D41 2.44758 0.00000 0.00000 0.00000 0.00000 2.44759 D42 -0.10266 0.00000 0.00000 0.00001 0.00001 -0.10265 D43 0.07934 0.00000 0.00000 -0.00000 -0.00000 0.07933 D44 2.67346 -0.00000 0.00000 -0.00000 -0.00000 2.67346 D45 -2.39485 -0.00000 0.00000 -0.00001 -0.00001 -2.39485 D46 0.19927 -0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89190 -0.00000 0.00000 0.00001 0.00001 -2.89189 D48 0.26651 -0.00000 0.00000 0.00001 0.00001 0.26651 D49 -0.27040 0.00000 0.00000 0.00000 0.00000 -0.27040 D50 2.88800 0.00000 0.00000 0.00000 0.00000 2.88801 D51 2.28728 0.00000 0.00000 0.00001 0.00001 2.28729 D52 -0.83749 0.00000 0.00000 0.00001 0.00001 -0.83749 D53 0.05087 -0.00000 0.00000 -0.00001 -0.00001 0.05086 D54 3.08345 0.00000 0.00000 -0.00001 -0.00001 3.08344 D55 -2.52204 -0.00000 0.00000 -0.00001 -0.00001 -2.52204 D56 0.51054 0.00000 0.00000 -0.00000 -0.00000 0.51054 D57 1.21010 -0.00000 0.00000 -0.00001 -0.00001 1.21009 D58 -2.04051 0.00000 0.00000 -0.00001 -0.00001 -2.04052 D59 -0.22674 0.00000 0.00000 -0.00000 -0.00000 -0.22674 D60 -2.56738 0.00000 0.00000 -0.00000 -0.00000 -2.56738 D61 2.28238 0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 0.00000 0.00000 0.00000 0.00000 -0.05827 D63 3.13135 -0.00000 0.00000 -0.00000 -0.00000 3.13135 D64 -0.20465 -0.00000 0.00000 -0.00000 -0.00000 -0.20466 D65 -0.02725 -0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 0.00000 0.00000 -0.00000 -0.00000 -2.84012 D68 0.47926 -0.00000 0.00000 -0.00000 -0.00000 0.47926 D69 0.49219 -0.00000 0.00000 -0.00000 -0.00000 0.49219 D70 -2.47161 -0.00000 0.00000 -0.00000 -0.00000 -2.47161 D71 -0.25770 0.00000 0.00000 0.00000 0.00000 -0.25770 D72 2.69418 0.00000 0.00000 0.00000 0.00000 2.69418 D73 2.77575 0.00000 0.00000 0.00000 0.00000 2.77576 D74 -0.25340 -0.00000 0.00000 0.00000 0.00000 -0.25339 D75 -0.06649 0.00000 0.00000 0.00003 0.00003 -0.06646 D76 3.05891 0.00000 0.00000 0.00003 0.00003 3.05893 D77 1.26683 0.00000 0.00000 0.00003 0.00003 1.26686 D78 -1.89096 0.00000 0.00000 0.00003 0.00003 -1.89094 D79 -2.68234 0.00000 0.00000 0.00003 0.00003 -2.68231 D80 0.44305 0.00000 0.00000 0.00003 0.00003 0.44308 D81 0.00812 0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13973 D83 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12163 D84 0.00998 0.00000 0.00000 0.00000 0.00000 0.00999 D85 -2.95346 0.00000 0.00000 0.00003 0.00003 -2.95343 D86 0.18854 0.00000 0.00000 0.00003 0.00003 0.18857 D87 0.19853 0.00000 0.00000 0.00003 0.00003 0.19856 D88 -2.94266 0.00000 0.00000 0.00003 0.00003 -2.94263 D89 -3.13238 -0.00000 0.00000 0.00000 0.00000 -3.13238 D90 0.02164 0.00000 0.00000 0.00000 0.00000 0.02164 D91 0.00882 -0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12035 0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12460 -0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.748965D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702884 5.253424 7.299987 2 9 0 -1.095078 8.018760 3.886652 3 9 0 3.921144 9.708284 4.018120 4 8 0 3.114596 5.637900 4.848976 5 1 0 3.291240 5.419320 3.912287 6 7 0 5.239006 7.464274 0.932071 7 7 0 4.373473 6.037477 2.444567 8 7 0 4.968083 7.082789 3.068147 9 7 0 2.058791 7.509274 8.470582 10 7 0 -0.511710 9.399503 15.388686 11 6 0 4.559881 6.315733 1.166689 12 6 0 5.473102 7.920341 2.151340 13 6 0 4.956315 7.167511 4.518556 14 6 0 3.554946 6.926147 5.049150 15 6 0 2.442636 8.032171 4.944386 16 6 0 1.083254 7.559957 4.602643 17 6 0 0.139089 8.436375 4.210756 18 6 0 0.379439 9.855977 4.369455 19 6 0 1.668198 10.259568 4.336105 20 6 0 2.682297 9.397533 4.456963 21 6 0 3.103878 7.548835 6.300880 22 6 0 2.323019 6.880684 7.361968 23 6 0 1.047580 5.474334 8.868864 24 6 0 1.335558 6.724874 9.341059 25 6 0 0.939870 7.282835 10.648890 26 6 0 0.403866 6.470880 11.656252 27 6 0 0.026665 7.010270 12.875423 28 6 0 0.187878 8.381326 13.106350 29 6 0 0.728874 9.202110 12.110865 30 6 0 1.100499 8.651703 10.894278 31 6 0 -0.199013 8.944593 14.368642 32 1 0 4.193068 5.666424 0.385212 33 1 0 5.989607 8.831725 2.412216 34 1 0 0.852066 6.506204 4.686088 35 1 0 -0.453331 10.488400 4.671831 36 1 0 3.744878 8.323848 6.708296 37 1 0 0.485867 4.683650 9.344125 38 1 0 0.287482 5.404406 11.498591 39 1 0 -0.386119 6.374517 13.650267 40 1 0 0.854332 10.263543 12.292021 41 1 0 1.519950 9.281012 10.118623 42 1 0 5.344809 8.140573 4.805508 43 1 0 5.602129 6.386932 4.928630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208314 0.000000 3 F 5.961301 5.294739 0.000000 4 O 2.854507 4.931118 4.231887 0.000000 5 H 3.745251 5.098777 4.336265 0.977940 0.000000 6 N 7.611990 7.011251 4.036836 4.815694 4.105767 7 N 5.596597 5.992508 4.019390 2.743286 1.925500 8 N 5.649476 6.189339 2.981904 2.948638 2.508287 9 N 2.566286 5.587385 5.303623 4.211032 5.163805 10 N 9.355290 11.599291 12.208002 11.763726 12.728394 11 C 6.848962 6.502081 4.477504 4.013420 3.154570 12 C 6.916325 6.794261 3.014993 4.248449 3.757201 13 C 4.688806 6.143556 2.788825 2.416777 2.489219 14 C 3.360716 4.916089 2.989550 1.376066 1.905918 15 C 3.717193 3.692479 2.419361 2.488608 2.934680 16 C 3.602735 2.338435 3.607020 2.807371 3.151843 17 C 4.703188 1.342615 3.994846 4.134299 4.373529 18 C 5.614537 2.404718 3.562152 5.050070 5.326492 19 C 5.817841 3.585934 2.341109 4.869797 5.122683 20 C 5.120126 4.061383 1.350514 3.804655 4.061239 21 C 2.868783 4.866267 3.246865 2.399961 3.205513 22 C 1.742523 5.005639 4.661614 2.913114 3.869539 23 C 1.714526 5.990619 7.050774 4.523142 5.441019 24 C 2.542846 6.110048 6.627191 4.952302 5.916141 25 C 3.989468 7.100032 7.664066 6.408920 7.374513 26 C 4.706027 8.062844 9.010721 7.374343 8.331369 27 C 6.081259 9.114459 10.044803 8.708764 9.670904 28 C 6.767043 9.315592 9.914334 9.180213 10.145695 29 C 6.299632 8.506750 8.714317 8.433878 9.385728 30 C 4.982981 7.370752 7.506927 7.048778 7.999740 31 C 8.198038 10.560881 11.166567 10.608405 11.573451 32 H 7.361094 6.764471 5.441378 4.592288 3.648920 33 H 7.420954 7.282008 2.761490 4.940041 4.601729 34 H 3.020897 2.591968 4.485391 2.428894 2.780225 35 H 6.241911 2.669732 4.491319 6.024022 6.347779 36 H 3.734614 5.610698 3.030640 3.326957 4.057060 37 H 2.446277 6.588350 8.087917 5.294070 6.157612 38 H 4.433332 8.166267 9.363990 7.229417 8.159337 39 H 6.778409 9.926446 11.065476 9.500544 10.452924 40 H 7.123324 8.915687 8.841442 9.050099 9.981231 41 H 4.919313 6.875253 6.569965 6.601844 7.521219 42 H 5.274625 6.506249 2.259319 3.352478 3.524232 43 H 4.702371 6.971454 3.832247 2.599079 2.703597 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181989 6.620936 6.150786 0.000000 10 N 15.678316 14.237923 13.681775 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410901 12 C 1.322655 2.200078 1.340549 7.194394 14.602507 13 C 3.609829 2.432717 1.452929 4.912326 12.370966 14 C 4.480622 2.871162 2.438414 3.779513 11.382495 15 C 4.923502 3.735778 3.286257 3.585361 10.939888 16 C 5.545496 4.219097 4.204077 3.989385 11.057422 17 C 6.140351 5.177272 5.143630 4.763495 11.238206 18 C 6.414925 5.851364 5.517213 5.014626 11.064627 19 C 5.670255 5.359336 4.752776 4.981021 11.298286 20 C 4.764359 4.266122 3.537184 4.479221 11.388778 21 C 5.778411 4.332115 3.760720 2.408605 9.954179 22 C 7.084288 5.394089 5.047188 1.301525 8.877407 23 C 9.193509 7.256052 7.183717 2.306980 7.768296 24 C 9.300253 7.567235 7.257600 1.376982 6.865846 25 C 10.626951 8.980616 8.586861 2.459327 5.390087 26 C 11.805655 10.039959 9.744848 3.737050 4.831788 27 C 13.039107 11.342127 10.982055 4.876595 3.509241 28 C 13.212417 11.691299 11.193841 5.074558 2.595220 29 C 12.178949 10.804412 10.209464 4.229188 3.510289 30 C 10.852779 9.431021 8.869499 2.845658 4.833025 31 C 14.570684 13.097424 12.564488 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562969 16.160911 33 H 2.150385 3.228120 2.128975 7.341934 14.525092 34 H 5.852845 4.200527 4.460020 4.096917 11.170348 35 H 7.452104 6.933215 6.600131 5.442100 10.772190 36 H 6.027941 4.878730 4.035733 2.571394 9.727525 37 H 10.054196 8.034316 8.076758 3.349824 7.731180 38 H 11.849557 9.953464 9.787613 4.091069 5.633147 39 H 13.949269 12.179287 11.880673 5.839041 3.491191 40 H 12.494389 11.279023 10.588673 4.862111 3.493132 41 H 10.075945 8.806489 8.150522 2.479001 5.649358 42 H 3.933458 3.307650 2.068635 4.962782 12.160895 43 H 4.155119 2.793257 2.085096 5.134230 12.484686 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056599 3.614559 1.517768 0.000000 15 C 4.658313 4.122783 2.692128 1.572100 0.000000 16 C 5.043887 5.040786 3.893800 2.590433 1.479085 17 C 5.771209 5.741008 4.991034 3.827763 2.451106 18 C 6.345639 5.883207 5.310167 4.373756 2.813112 19 C 5.827594 4.972170 4.517280 3.896145 2.435376 20 C 4.883514 3.909806 3.185585 2.686997 1.469433 21 C 5.477262 4.792694 2.598770 1.469024 1.584591 22 C 6.610915 6.176937 3.886066 2.620847 2.680472 23 C 8.506921 8.407932 6.088533 4.794253 4.887764 24 C 8.796816 8.380958 6.046680 4.835978 4.718620 25 C 10.195680 9.652200 7.329811 6.190553 5.946526 26 C 11.283947 10.869289 8.494515 7.334193 7.186331 27 C 12.574851 12.062250 9.703783 8.585244 8.353595 28 C 12.881638 12.172031 9.897553 8.852863 8.474875 29 C 11.949174 11.105978 8.924909 7.939428 7.460841 30 C 10.585370 9.802729 7.597366 6.570189 6.130771 31 C 14.277588 13.508680 11.258757 10.247891 9.829924 32 H 1.080213 3.136532 4.463221 4.873029 5.426495 33 H 3.150503 1.079563 2.876452 4.063523 4.430822 34 H 5.115695 5.456986 4.160559 2.759298 2.219280 35 H 7.404692 6.933283 6.349494 5.375714 3.807095 36 H 5.950307 4.890340 2.756747 2.177707 2.211852 37 H 9.280718 9.331925 7.031399 5.735403 5.865086 38 H 11.217491 10.981424 8.580642 7.388323 7.382915 39 H 13.427810 12.997898 10.609362 9.477104 9.302797 40 H 12.372926 11.386705 9.318714 8.419663 7.841522 41 H 9.908137 8.997579 6.901901 5.948627 5.402192 42 H 4.145739 2.666378 1.086333 2.176649 2.907515 43 H 3.904299 3.175111 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775085 2.382838 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639517 3.734477 4.059049 3.642745 2.644891 22 C 3.100371 4.137615 4.645966 4.582738 3.860397 23 C 4.748867 5.594373 6.315844 6.620387 6.126064 24 C 4.818050 5.539023 5.952715 6.136307 5.728107 25 C 6.054293 6.589497 6.809291 7.017311 6.771113 26 C 7.169454 7.705108 8.034730 8.338899 8.098538 27 C 8.358076 8.781963 8.976302 9.282916 9.144501 28 C 8.590075 8.895899 8.862541 9.090453 9.059068 29 C 7.693871 7.959015 7.776829 7.902369 7.901662 30 C 6.385677 6.755749 6.674092 6.776218 6.670635 31 C 9.946666 10.176210 10.057284 10.289190 10.331916 32 H 5.571636 6.224320 6.926061 6.563649 5.725623 33 H 5.521564 6.133483 6.029417 4.941120 3.929304 34 H 1.082038 2.111833 3.397737 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478727 4.387719 4.375360 3.699581 2.711158 37 H 5.577783 6.368255 7.177161 7.587425 7.136481 38 H 7.268683 7.894770 8.405326 8.762429 8.441844 39 H 9.242501 9.676335 9.941836 10.298905 10.152371 40 H 8.154037 8.316067 7.947244 7.997437 8.091945 41 H 5.794719 6.125609 5.889336 5.866606 5.780919 42 H 4.305707 5.247928 5.271400 4.269420 2.964861 43 H 4.680009 5.878806 6.294716 5.551955 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093609 4.721437 3.029357 2.508523 1.400482 27 C 7.279005 5.973963 4.410656 3.779734 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490754 5.521082 4.950602 3.765181 2.421881 30 C 5.131194 4.136216 3.768392 2.486044 1.399935 31 C 8.828704 7.727474 6.621499 5.706019 4.230254 32 H 6.302772 7.324386 9.050047 9.460067 10.887570 33 H 5.009486 6.461461 8.796819 8.608592 9.784770 34 H 2.960623 3.076405 4.312609 4.685118 6.013807 35 H 4.893729 5.287776 6.708850 6.258270 6.924008 36 H 1.085133 2.128777 4.479196 3.910624 4.947733 37 H 4.931998 3.482963 1.080081 2.211013 2.943517 38 H 6.288630 4.840915 2.738266 2.738073 2.162428 39 H 8.220255 6.865737 5.072242 4.653622 3.404636 40 H 6.951538 6.156802 5.889981 4.632703 3.404676 41 H 4.481566 3.742411 4.034330 2.678142 2.147181 42 H 2.758271 4.153796 6.487362 6.216873 7.367789 43 H 3.078043 4.113087 6.091157 6.147143 7.433753 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918119 13.235189 13.610276 12.727633 11.354133 33 H 11.055601 12.180029 12.174869 11.039760 9.791893 34 H 6.984649 8.246247 8.652054 7.900025 6.573165 35 H 8.102925 8.923380 8.717340 7.641425 6.671333 36 H 6.251250 7.320113 7.320564 6.249430 4.962124 37 H 2.923499 4.253715 5.283554 5.303808 4.304206 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145007 1.083332 42 H 8.610080 9.730558 9.775269 8.706431 7.439659 43 H 8.502346 9.727583 10.008338 9.124601 7.809150 31 32 33 34 35 31 C 0.000000 32 H 15.019090 0.000000 33 H 13.463576 4.165985 0.000000 34 H 10.040037 5.510450 6.080532 0.000000 35 H 9.822227 7.950823 7.025802 4.190722 0.000000 36 H 8.638315 6.873439 4.873711 3.970077 5.143679 37 H 6.623478 9.745322 9.774919 5.015288 7.510496 38 H 4.583317 11.782591 11.261570 6.924081 8.544030 39 H 2.675138 14.051051 13.152245 9.050245 9.876277 40 H 2.676101 13.192906 11.226385 8.483385 7.734846 41 H 4.596811 10.721478 8.920113 6.136616 5.917699 42 H 11.083047 5.194896 2.573190 4.782275 6.256883 43 H 11.371398 4.811157 3.529801 4.757746 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589662 2.280476 0.000000 39 H 8.309993 4.707680 2.454498 0.000000 40 H 6.579944 6.321477 4.956013 4.302101 0.000000 41 H 4.182918 4.775448 4.295504 4.955130 2.476303 42 H 2.492783 7.493909 8.823861 10.686077 8.984390 43 H 3.219975 6.969498 8.507363 10.579519 9.580669 41 42 43 41 H 0.000000 42 H 6.645249 0.000000 43 H 7.209432 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251296 0.0642732 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1510075054 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1168817226 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000016 0.000020 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 4.05D-15 for 1225 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3403 2646. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001702 -0.000000305 0.000000159 2 9 -0.000000162 -0.000002577 -0.000000206 3 9 -0.000001321 0.000001144 -0.000000095 4 8 0.000001514 0.000000522 0.000000154 5 1 0.000001737 0.000000630 0.000000221 6 7 0.000000415 0.000001890 0.000000233 7 7 0.000001388 0.000001342 0.000000212 8 7 0.000000520 0.000001881 0.000000093 9 7 0.000000056 0.000000022 0.000000012 10 7 -0.000001754 -0.000001403 -0.000000241 11 6 0.000001213 0.000001294 0.000000134 12 6 0.000000086 0.000002160 0.000000208 13 6 0.000000517 0.000001882 0.000000209 14 6 0.000000585 0.000001075 0.000000203 15 6 -0.000000287 -0.000000189 -0.000000106 16 6 0.000000218 -0.000000937 -0.000000047 17 6 -0.000000471 -0.000001627 -0.000000165 18 6 -0.000001605 -0.000001508 -0.000000246 19 6 -0.000001925 -0.000000400 -0.000000235 20 6 -0.000001149 0.000000129 0.000000051 21 6 0.000000019 0.000000672 0.000000072 22 6 0.000000490 0.000000195 0.000000026 23 6 0.000001367 -0.000000729 0.000000093 24 6 0.000000536 -0.000000456 -0.000000011 25 6 0.000000030 -0.000000691 -0.000000050 26 6 0.000000544 -0.000001009 0.000000016 27 6 0.000000096 -0.000001237 -0.000000096 28 6 -0.000000902 -0.000000995 -0.000000114 29 6 -0.000001429 -0.000000701 -0.000000183 30 6 -0.000000972 -0.000000450 -0.000000117 31 6 -0.000001401 -0.000001269 -0.000000282 32 1 0.000001739 0.000001053 0.000000232 33 1 -0.000000697 0.000002444 0.000000098 34 1 0.000000924 -0.000001057 0.000000006 35 1 -0.000001978 -0.000002095 -0.000000339 36 1 -0.000000546 0.000001152 0.000000028 37 1 0.000002002 -0.000001066 0.000000095 38 1 0.000001321 -0.000001052 0.000000038 39 1 0.000000515 -0.000001428 -0.000000073 40 1 -0.000002212 -0.000000614 -0.000000242 41 1 -0.000001396 -0.000000267 -0.000000121 42 1 -0.000000279 0.000002162 0.000000133 43 1 0.000000951 0.000002412 0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002577 RMS 0.000001007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000041 Search for a local minimum. Step number 120 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 120 DE= 2.09D-11 DEPred=-1.75D-11 R=-1.20D+00 Trust test=-1.20D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00192 0.00246 0.00366 0.00957 0.01112 Eigenvalues --- 0.01273 0.01544 0.01574 0.01595 0.01814 Eigenvalues --- 0.01879 0.01970 0.01996 0.02071 0.02099 Eigenvalues --- 0.02122 0.02154 0.02163 0.02166 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02262 0.02389 Eigenvalues --- 0.02466 0.02547 0.02568 0.02609 0.02790 Eigenvalues --- 0.02964 0.03410 0.05055 0.05284 0.05618 Eigenvalues --- 0.05795 0.06180 0.06441 0.07020 0.07337 Eigenvalues --- 0.07750 0.08280 0.09202 0.10299 0.12262 Eigenvalues --- 0.13074 0.14901 0.15800 0.15872 0.15962 Eigenvalues --- 0.16000 0.16006 0.16011 0.16039 0.16122 Eigenvalues --- 0.16861 0.17865 0.19569 0.20566 0.20910 Eigenvalues --- 0.22019 0.22592 0.22838 0.22967 0.23855 Eigenvalues --- 0.24001 0.24435 0.24590 0.24782 0.25004 Eigenvalues --- 0.25053 0.25506 0.25756 0.26032 0.28068 Eigenvalues --- 0.29585 0.29811 0.30715 0.30778 0.32368 Eigenvalues --- 0.33216 0.34366 0.34639 0.34801 0.35032 Eigenvalues --- 0.35061 0.35180 0.35274 0.35347 0.35420 Eigenvalues --- 0.35436 0.35476 0.35662 0.35714 0.35795 Eigenvalues --- 0.36003 0.36307 0.37339 0.40818 0.41850 Eigenvalues --- 0.42494 0.42574 0.44516 0.45838 0.46620 Eigenvalues --- 0.46752 0.47878 0.48453 0.49182 0.50595 Eigenvalues --- 0.50889 0.51430 0.52336 0.52978 0.53522 Eigenvalues --- 0.55509 0.56384 0.56925 0.58491 0.61163 Eigenvalues --- 0.64834 0.69730 1.28605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-3.75321141D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91831278D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79507 -0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54456 -0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 0.00000 -0.00000 -0.00000 2.73732 R29 2.55281 0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 -0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86583 0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 -0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 -0.00000 0.00000 0.00000 0.00000 1.94978 A9 2.00075 -0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88917 -0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 -0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 -0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 -0.00000 0.00000 -0.00000 -0.00000 2.00702 A23 2.00702 -0.00000 0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A26 2.02757 -0.00000 0.00000 0.00000 0.00000 2.02757 A27 2.16568 0.00000 0.00000 -0.00000 -0.00000 2.16568 A28 1.94970 -0.00000 0.00000 -0.00000 -0.00000 1.94970 A29 2.07594 0.00000 0.00000 0.00000 0.00000 2.07594 A30 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A31 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A32 2.08227 -0.00000 0.00000 0.00000 0.00000 2.08227 A33 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A34 2.10872 0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07580 A36 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A37 2.03575 0.00000 0.00000 -0.00000 -0.00000 2.03575 A38 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A39 2.16898 0.00000 0.00000 -0.00000 -0.00000 2.16898 A40 2.12818 -0.00000 0.00000 0.00000 0.00000 2.12818 A41 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 A42 2.11561 -0.00000 0.00000 0.00000 0.00000 2.11561 A43 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A44 2.19278 0.00000 0.00000 0.00000 0.00000 2.19279 A45 2.02782 -0.00000 0.00000 -0.00000 -0.00000 2.02782 A46 2.13211 -0.00000 0.00000 0.00001 0.00001 2.13211 A47 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92843 A48 1.94508 -0.00000 0.00000 -0.00000 -0.00000 1.94508 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19564 0.00000 0.00000 0.00000 0.00000 2.19564 A51 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A52 1.93193 -0.00000 0.00000 -0.00000 -0.00000 1.93193 A53 2.10260 0.00000 0.00000 -0.00000 -0.00000 2.10260 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24860 A55 1.99686 0.00000 0.00000 -0.00000 -0.00000 1.99686 A56 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A57 2.20841 -0.00000 0.00000 0.00000 0.00000 2.20841 A58 2.11860 -0.00000 0.00000 0.00000 0.00000 2.11860 A59 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 0.00000 0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A62 2.10217 0.00000 0.00000 0.00000 0.00000 2.10217 A63 2.07330 -0.00000 0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 -0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A67 2.09649 0.00000 0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 -0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A70 2.08892 -0.00000 0.00000 0.00000 0.00000 2.08892 A71 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A72 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A74 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A75 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D2 3.13355 0.00000 0.00000 0.00001 0.00001 3.13356 D3 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D4 3.12251 -0.00000 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0.00000 0.00000 -0.22674 D60 -2.56738 -0.00000 0.00000 0.00000 0.00000 -2.56738 D61 2.28238 -0.00000 0.00000 -0.00000 -0.00000 2.28238 D62 -0.05827 -0.00000 0.00000 -0.00000 -0.00000 -0.05827 D63 3.13135 -0.00000 0.00000 -0.00000 -0.00000 3.13135 D64 -0.20466 -0.00000 0.00000 0.00000 0.00000 -0.20466 D65 -0.02725 -0.00000 0.00000 0.00000 0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 0.00000 0.00000 2.91993 D67 -2.84012 -0.00000 0.00000 0.00000 0.00000 -2.84012 D68 0.47926 -0.00000 0.00000 0.00000 0.00000 0.47926 D69 0.49219 -0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47161 0.00000 0.00000 0.00000 0.00000 -2.47161 D71 -0.25770 0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 0.00000 0.00000 -0.00000 -0.00000 2.69418 D73 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77575 D74 -0.25339 0.00000 0.00000 -0.00000 -0.00000 -0.25340 D75 -0.06646 -0.00000 0.00000 -0.00005 -0.00005 -0.06650 D76 3.05893 -0.00000 0.00000 -0.00004 -0.00004 3.05889 D77 1.26686 -0.00000 0.00000 -0.00004 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-0.00685 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 0.00000 0.00000 0.00000 0.00000 3.12460 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.459718D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702832 5.253448 7.299972 2 9 0 -1.095082 8.018696 3.886577 3 9 0 3.921113 9.708291 4.018110 4 8 0 3.114610 5.637903 4.848991 5 1 0 3.291254 5.419322 3.912303 6 7 0 5.239045 7.464281 0.932092 7 7 0 4.373488 6.037494 2.444584 8 7 0 4.968094 7.082806 3.068167 9 7 0 2.058779 7.509282 8.470585 10 7 0 -0.511632 9.399487 15.388728 11 6 0 4.559912 6.315744 1.166708 12 6 0 5.473130 7.920351 2.151363 13 6 0 4.956311 7.167534 4.518576 14 6 0 3.554940 6.926159 5.049156 15 6 0 2.442615 8.032163 4.944367 16 6 0 1.083246 7.559928 4.602605 17 6 0 0.139074 8.436330 4.210698 18 6 0 0.379401 9.855937 4.369394 19 6 0 1.668155 10.259546 4.336061 20 6 0 2.682265 9.397527 4.456938 21 6 0 3.103847 7.548852 6.300875 22 6 0 2.322990 6.880699 7.361963 23 6 0 1.047538 5.474354 8.868853 24 6 0 1.335539 6.724885 9.341059 25 6 0 0.939870 7.282839 10.648899 26 6 0 0.403815 6.470892 11.656241 27 6 0 0.026634 7.010276 12.875420 28 6 0 0.187917 8.381320 13.106377 29 6 0 0.728964 9.202096 12.110912 30 6 0 1.100568 8.651695 10.894316 31 6 0 -0.198953 8.944581 14.368676 32 1 0 4.193106 5.666433 0.385228 33 1 0 5.989636 8.831734 2.412241 34 1 0 0.852072 6.506172 4.686051 35 1 0 -0.453382 10.488350 4.671756 36 1 0 3.744829 8.323880 6.708291 37 1 0 0.485820 4.683672 9.344110 38 1 0 0.287373 5.404428 11.498556 39 1 0 -0.386190 6.374530 13.650247 40 1 0 0.854477 10.263518 12.292091 41 1 0 1.520057 9.280997 10.118677 42 1 0 5.344793 8.140601 4.805527 43 1 0 5.602129 6.386963 4.928660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208280 0.000000 3 F 5.961293 5.294737 0.000000 4 O 2.854510 4.931117 4.231887 0.000000 5 H 3.745250 5.098760 4.336262 0.977940 0.000000 6 N 7.611996 7.011243 4.036835 4.815702 4.105777 7 N 5.596599 5.992476 4.019376 2.743287 1.925504 8 N 5.649483 6.189329 2.981901 2.948641 2.508294 9 N 2.566286 5.587439 5.303627 4.211030 5.163803 10 N 9.355291 11.599417 12.208012 11.763724 12.728393 11 C 6.848964 6.502053 4.477492 4.013425 3.154578 12 C 6.916335 6.794265 3.015001 4.248456 3.757211 13 C 4.688819 6.143554 2.788826 2.416777 2.489222 14 C 3.360720 4.916089 2.989548 1.376067 1.905918 15 C 3.717178 3.692479 2.419361 2.488605 2.934669 16 C 3.602711 2.338434 3.607019 2.807370 3.151826 17 C 4.703157 1.342615 3.994845 4.134299 4.373513 18 C 5.614505 2.404718 3.562151 5.050069 5.326479 19 C 5.817816 3.585933 2.341110 4.869796 5.122673 20 C 5.120109 4.061383 1.350514 3.804655 4.061232 21 C 2.868783 4.866270 3.246863 2.399960 3.205510 22 C 1.742522 5.005653 4.661612 2.913113 3.869536 23 C 1.714526 5.990623 7.050770 4.523143 5.441018 24 C 2.542846 6.110093 6.627193 4.952302 5.916139 25 C 3.989468 7.100106 7.664071 6.408918 7.374512 26 C 4.706028 8.062881 9.010726 7.374342 8.331367 27 C 6.081259 9.114518 10.044809 8.708763 9.670902 28 C 6.767044 9.315701 9.914343 9.180211 10.145694 29 C 6.299634 8.506895 8.714327 8.433876 9.385728 30 C 4.982982 7.370886 7.506935 7.048776 7.999740 31 C 8.198039 10.561000 11.166576 10.608403 11.573450 32 H 7.361093 6.764430 5.441362 4.592292 3.648925 33 H 7.420966 7.282028 2.761514 4.940049 4.601739 34 H 3.020876 2.591967 4.485390 2.428893 2.780205 35 H 6.241873 2.669733 4.491319 6.024020 6.347764 36 H 3.734621 5.610698 3.030634 3.326957 4.057059 37 H 2.446276 6.588346 8.087912 5.294071 6.157611 38 H 4.433332 8.166259 9.363993 7.229418 8.159336 39 H 6.778409 9.926482 11.065481 9.500543 10.452921 40 H 7.123326 8.915866 8.841453 9.050097 9.981231 41 H 4.919315 6.875422 6.569975 6.601842 7.521220 42 H 5.274637 6.506252 2.259323 3.352478 3.524235 43 H 4.702393 6.971451 3.832249 2.599075 2.703600 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181992 6.620931 6.150781 0.000000 10 N 15.678317 14.237916 13.681763 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410902 12 C 1.322655 2.200077 1.340549 7.194396 14.602501 13 C 3.609828 2.432718 1.452929 4.912317 12.370943 14 C 4.480625 2.871157 2.438413 3.779511 11.382492 15 C 4.923501 3.735759 3.286251 3.585380 10.939919 16 C 5.545492 4.219070 4.204068 3.989424 11.057490 17 C 6.140346 5.177242 5.143621 4.763541 11.238302 18 C 6.414921 5.851337 5.517205 5.014665 11.064719 19 C 5.670253 5.359313 4.752771 4.981047 11.298346 20 C 4.764358 4.266102 3.537179 4.479237 11.388811 21 C 5.778413 4.332110 3.760720 2.408604 9.954176 22 C 7.084291 5.394085 5.047188 1.301525 8.877406 23 C 9.193515 7.256053 7.183720 2.306980 7.768298 24 C 9.300257 7.567232 7.257598 1.376982 6.865846 25 C 10.626955 8.980613 8.586856 2.459326 5.390087 26 C 11.805661 10.039958 9.744849 3.737053 4.831788 27 C 13.039112 11.342124 10.982053 4.876597 3.509242 28 C 13.212420 11.691293 11.193832 5.074558 2.595219 29 C 12.178951 10.804404 10.209449 4.229185 3.510288 30 C 10.852780 9.431013 8.869485 2.845654 4.833025 31 C 14.570687 13.097418 12.564477 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562969 16.160918 33 H 2.150385 3.228120 2.128975 7.341938 14.525084 34 H 5.852838 4.200501 4.460011 4.096959 11.170419 35 H 7.452101 6.933188 6.600124 5.442142 10.772303 36 H 6.027940 4.878726 4.035733 2.571383 9.727506 37 H 10.054203 8.034318 8.076763 3.349824 7.731185 38 H 11.849566 9.953467 9.787623 4.091075 5.633147 39 H 13.949275 12.179286 11.880674 5.839044 3.491192 40 H 12.494388 11.279012 10.588652 4.862106 3.493131 41 H 10.075945 8.806480 8.150503 2.478992 5.649357 42 H 3.933458 3.307650 2.068635 4.962771 12.160866 43 H 4.155116 2.793263 2.085097 5.134215 12.484647 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537229 0.000000 14 C 4.056597 3.614564 1.517768 0.000000 15 C 4.658299 4.122789 2.692127 1.572098 0.000000 16 C 5.043867 5.040790 3.893799 2.590433 1.479085 17 C 5.771185 5.741014 4.991033 3.827763 2.451106 18 C 6.345616 5.883216 5.310167 4.373754 2.813112 19 C 5.827575 4.972180 4.517280 3.896143 2.435376 20 C 4.883499 3.909815 3.185585 2.686995 1.469434 21 C 5.477258 4.792699 2.598773 1.469024 1.584592 22 C 6.610914 6.176941 3.886066 2.620848 2.680476 23 C 8.506924 8.407939 6.088537 4.794256 4.887762 24 C 8.796817 8.380962 6.046674 4.835978 4.718633 25 C 10.195682 9.652201 7.329799 6.190552 5.946547 26 C 11.283950 10.869295 8.494515 7.334195 7.186343 27 C 12.574853 12.062253 9.703777 8.585245 8.353611 28 C 12.881640 12.172029 9.897534 8.852860 8.474903 29 C 11.949175 11.105971 8.924879 7.939422 7.460878 30 C 10.585371 9.802723 7.597338 6.570183 6.130807 31 C 14.277590 13.508675 11.258736 10.247888 9.829954 32 H 1.080214 3.136533 4.463222 4.873026 5.426476 33 H 3.150503 1.079563 2.876451 4.063531 4.430839 34 H 5.115674 5.456988 4.160557 2.759299 2.219281 35 H 7.404669 6.933292 6.349493 5.375712 3.807095 36 H 5.950304 4.890342 2.756751 2.177707 2.211851 37 H 9.280722 9.331932 7.031405 5.735406 5.865082 38 H 11.217494 10.981437 8.580656 7.388330 7.382916 39 H 13.427812 12.997904 10.609363 9.477107 9.302808 40 H 12.372927 11.386692 9.318675 8.419654 7.841567 41 H 9.908138 8.997568 6.901862 5.948618 5.402239 42 H 4.145739 2.666377 1.086333 2.176649 2.907520 43 H 3.904302 3.175105 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775085 2.382838 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639521 3.734479 4.059047 3.642741 2.644888 22 C 3.100383 4.137626 4.645971 4.582739 3.860398 23 C 4.748870 5.594374 6.315838 6.620380 6.126060 24 C 4.818080 5.539059 5.952742 6.136323 5.728117 25 C 6.054338 6.589555 6.809342 7.017343 6.771131 26 C 7.169477 7.705137 8.034753 8.338913 8.098548 27 C 8.358111 8.782008 8.976341 9.282941 9.144516 28 C 8.590136 8.895982 8.862619 9.090504 9.059096 29 C 7.693952 7.959129 7.776940 7.902442 7.901702 30 C 6.385756 6.755856 6.674195 6.776285 6.670671 31 C 9.946731 10.176301 10.057371 10.289246 10.331947 32 H 5.571608 6.224285 6.926028 6.563622 5.725602 33 H 5.521580 6.133504 6.029443 4.941147 3.929327 34 H 1.082038 2.111832 3.397737 3.856980 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478729 4.387719 4.375356 3.699574 2.711152 37 H 5.577781 6.368249 7.177148 7.587413 7.136473 38 H 7.268682 7.894763 8.405316 8.762423 8.441843 39 H 9.242523 9.676363 9.941858 10.298919 10.152381 40 H 8.154136 8.316208 7.947386 7.997531 8.091994 41 H 5.794820 6.125748 5.889474 5.866698 5.780968 42 H 4.305710 5.247931 5.271405 4.269425 2.964866 43 H 4.680007 5.878805 6.294716 5.551957 4.220382 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864038 3.588689 2.539837 1.475911 0.000000 26 C 6.093612 4.721440 3.029356 2.508523 1.400482 27 C 7.279007 5.973965 4.410655 3.779734 2.421918 28 C 7.450537 6.309413 5.210182 4.270648 2.794868 29 C 6.490748 5.521080 4.950605 3.765182 2.421881 30 C 5.131187 4.136213 3.768395 2.486044 1.399935 31 C 8.828701 7.727473 6.621501 5.706019 4.230254 32 H 6.302766 7.324384 9.050049 9.460069 10.887573 33 H 5.009495 6.461469 8.796828 8.608598 9.784772 34 H 2.960630 3.076423 4.312620 4.685155 6.013857 35 H 4.893726 5.287779 6.708841 6.258299 6.924066 36 H 1.085133 2.128775 4.479197 3.910617 4.947722 37 H 4.931998 3.482963 1.080081 2.211014 2.943519 38 H 6.288638 4.840921 2.738262 2.738074 2.162428 39 H 8.220259 6.865739 5.072240 4.653622 3.404636 40 H 6.951528 6.156798 5.889985 4.632703 3.404676 41 H 4.481554 3.742407 4.034335 2.678142 2.147181 42 H 2.758274 4.153795 6.487364 6.216866 7.367775 43 H 3.078048 4.113088 6.091164 6.147133 7.433734 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918121 13.235191 13.610281 12.727641 11.354140 33 H 11.055610 12.180034 12.174866 11.039749 9.791884 34 H 6.984678 8.246286 8.652119 7.900109 6.573247 35 H 8.102949 8.923425 8.717435 7.641560 6.671456 36 H 6.251251 7.320110 7.320548 6.249401 4.962094 37 H 2.923496 4.253714 5.283559 5.303816 4.304214 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871190 3.392692 2.145006 1.083332 42 H 8.610080 9.730551 9.775245 8.706394 7.439624 43 H 8.502345 9.727573 10.008307 9.124552 7.809105 31 32 33 34 35 31 C 0.000000 32 H 15.019096 0.000000 33 H 13.463570 4.165985 0.000000 34 H 10.040106 5.510421 6.080544 0.000000 35 H 9.822333 7.950789 7.025829 4.190722 0.000000 36 H 8.638298 6.873434 4.873718 3.970083 5.143674 37 H 6.623483 9.745325 9.774929 5.015293 7.510478 38 H 4.583316 11.782591 11.261588 6.924085 8.544014 39 H 2.675138 14.051052 13.152254 9.050273 9.876301 40 H 2.676101 13.192915 11.226367 8.483484 7.735021 41 H 4.596810 10.721487 8.920097 6.136716 5.917864 42 H 11.083020 5.194895 2.573190 4.782278 6.256889 43 H 11.371362 4.811162 3.529792 4.757743 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589677 2.280462 0.000000 39 H 8.309996 4.707676 2.454497 0.000000 40 H 6.579905 6.321486 4.956013 4.302101 0.000000 41 H 4.182872 4.775458 4.295505 4.955130 2.476302 42 H 2.492787 7.493912 8.823876 10.686077 8.984339 43 H 3.219984 6.969507 8.507382 10.579518 9.580606 41 42 43 41 H 0.000000 42 H 6.645199 0.000000 43 H 7.209371 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251283 0.0642729 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1501356545 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1160098884 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000013 -0.000020 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3017. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3337 1233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3017. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3337 1233. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001670 -0.000000311 0.000000123 2 9 -0.000000117 -0.000002566 -0.000000202 3 9 -0.000001409 0.000001107 -0.000000009 4 8 0.000001610 0.000000712 0.000000073 5 1 0.000001785 0.000000547 0.000000249 6 7 0.000000532 0.000001803 0.000000144 7 7 0.000001296 0.000001349 0.000000199 8 7 0.000000748 0.000001703 0.000000339 9 7 -0.000000137 0.000000064 -0.000000126 10 7 -0.000001815 -0.000001392 -0.000000228 11 6 0.000001225 0.000001405 0.000000254 12 6 -0.000000268 0.000002250 -0.000000001 13 6 0.000000511 0.000001959 0.000000146 14 6 0.000000305 0.000000426 0.000000183 15 6 -0.000000070 0.000000621 -0.000000015 16 6 0.000000090 -0.000000928 -0.000000043 17 6 -0.000000539 -0.000001789 -0.000000140 18 6 -0.000001461 -0.000001402 -0.000000211 19 6 -0.000001615 -0.000000593 -0.000000146 20 6 -0.000001464 0.000000087 -0.000000236 21 6 0.000000329 0.000000680 -0.000000047 22 6 0.000000463 0.000000157 0.000000108 23 6 0.000001527 -0.000000718 0.000000078 24 6 0.000000467 -0.000000482 0.000000063 25 6 0.000000030 -0.000000642 -0.000000047 26 6 0.000000562 -0.000000991 -0.000000042 27 6 0.000000104 -0.000001192 -0.000000036 28 6 -0.000000928 -0.000001071 -0.000000173 29 6 -0.000001444 -0.000000668 -0.000000240 30 6 -0.000000986 -0.000000522 -0.000000093 31 6 -0.000001325 -0.000001255 -0.000000219 32 1 0.000001767 0.000001067 0.000000262 33 1 -0.000000672 0.000002547 0.000000162 34 1 0.000000910 -0.000001142 0.000000023 35 1 -0.000002064 -0.000002057 -0.000000357 36 1 -0.000000519 0.000001077 0.000000076 37 1 0.000001996 -0.000001059 0.000000116 38 1 0.000001391 -0.000001074 0.000000062 39 1 0.000000566 -0.000001428 -0.000000053 40 1 -0.000002277 -0.000000612 -0.000000254 41 1 -0.000001442 -0.000000262 -0.000000148 42 1 -0.000000297 0.000002205 0.000000128 43 1 0.000000963 0.000002390 0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002566 RMS 0.000001014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000053 Search for a local minimum. Step number 121 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 121 DE= -3.00D-11 DEPred=-2.46D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-5.52003276D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846837D-03 Quartic linear search produced a step of -0.21400. Iteration 1 RMS(Cart)= 0.00000860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 -0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 -0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 -0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 -0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 -0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 0.00000 -0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 -0.00000 -0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 0.00000 -0.00000 -0.00000 -0.00000 2.79507 R24 2.77683 -0.00000 -0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 -0.00000 0.00000 0.00000 2.99444 R26 2.54456 -0.00000 0.00000 0.00000 0.00000 2.54456 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 0.00000 0.00000 -0.00000 -0.00000 2.73732 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 -0.00000 0.00000 0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 -0.00000 -0.00000 0.00000 -0.00000 2.58399 R35 2.04106 0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 -0.00000 0.00000 -0.00000 2.78907 R37 2.64653 0.00000 -0.00000 0.00000 -0.00000 2.64653 R38 2.64549 -0.00000 -0.00000 0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 -0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 -0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 -0.00000 0.00000 2.71249 R45 2.61926 -0.00000 -0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 0.00000 -0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86583 A3 1.79405 -0.00000 -0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 -0.00000 -0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 -0.00000 -0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 -0.00000 -0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94978 0.00000 -0.00000 -0.00000 -0.00000 1.94978 A9 2.00075 0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 -0.00000 -0.00000 0.00000 0.00000 2.15859 A11 2.12384 -0.00000 -0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 -0.00000 -0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 0.00000 -0.00000 0.00000 -0.00000 1.90511 A18 1.96091 -0.00000 -0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 -0.00000 -0.00000 0.00000 0.00000 1.90636 A21 1.97522 0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00702 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.077814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702837 5.253446 7.299973 2 9 0 -1.095080 8.018709 3.886582 3 9 0 3.921120 9.708290 4.018113 4 8 0 3.114607 5.637903 4.848991 5 1 0 3.291253 5.419321 3.912303 6 7 0 5.239036 7.464278 0.932090 7 7 0 4.373488 6.037488 2.444585 8 7 0 4.968093 7.082803 3.068166 9 7 0 2.058778 7.509282 8.470584 10 7 0 -0.511640 9.399486 15.388725 11 6 0 4.559907 6.315740 1.166707 12 6 0 5.473121 7.920350 2.151360 13 6 0 4.956312 7.167530 4.518575 14 6 0 3.554941 6.926157 5.049156 15 6 0 2.442619 8.032166 4.944369 16 6 0 1.083248 7.559934 4.602608 17 6 0 0.139078 8.436339 4.210702 18 6 0 0.379409 9.855946 4.369397 19 6 0 1.668164 10.259551 4.336063 20 6 0 2.682271 9.397528 4.456940 21 6 0 3.103850 7.548851 6.300876 22 6 0 2.322992 6.880698 7.361963 23 6 0 1.047544 5.474352 8.868855 24 6 0 1.335541 6.724884 9.341059 25 6 0 0.939869 7.282838 10.648898 26 6 0 0.403825 6.470889 11.656244 27 6 0 0.026642 7.010273 12.875422 28 6 0 0.187913 8.381319 13.106374 29 6 0 0.728948 9.202097 12.110906 30 6 0 1.100555 8.651696 10.894310 31 6 0 -0.198959 8.944580 14.368674 32 1 0 4.193101 5.666428 0.385229 33 1 0 5.989626 8.831735 2.412237 34 1 0 0.852070 6.506179 4.686055 35 1 0 -0.453373 10.488361 4.671757 36 1 0 3.744834 8.323877 6.708292 37 1 0 0.485827 4.683669 9.344113 38 1 0 0.287393 5.404424 11.498562 39 1 0 -0.386173 6.374525 13.650253 40 1 0 0.854451 10.263522 12.292081 41 1 0 1.520035 9.281000 10.118668 42 1 0 5.344795 8.140597 4.805526 43 1 0 5.602129 6.386958 4.928657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208287 0.000000 3 F 5.961294 5.294738 0.000000 4 O 2.854508 4.931118 4.231888 0.000000 5 H 3.745249 5.098764 4.336264 0.977940 0.000000 6 N 7.611992 7.011237 4.036834 4.815699 4.105774 7 N 5.596597 5.992480 4.019380 2.743286 1.925503 8 N 5.649480 6.189328 2.981901 2.948640 2.508292 9 N 2.566286 5.587433 5.303626 4.211030 5.163803 10 N 9.355291 11.599407 12.208011 11.763723 12.728393 11 C 6.848961 6.502054 4.477495 4.013423 3.154575 12 C 6.916331 6.794257 3.014996 4.248454 3.757208 13 C 4.688816 6.143554 2.788825 2.416777 2.489221 14 C 3.360718 4.916089 2.989548 1.376067 1.905918 15 C 3.717181 3.692479 2.419361 2.488606 2.934672 16 C 3.602716 2.338434 3.607019 2.807371 3.151831 17 C 4.703164 1.342615 3.994846 4.134299 4.373517 18 C 5.614512 2.404717 3.562151 5.050070 5.326482 19 C 5.817822 3.585934 2.341109 4.869797 5.122677 20 C 5.120112 4.061383 1.350514 3.804655 4.061234 21 C 2.868783 4.866270 3.246862 2.399960 3.205511 22 C 1.742523 5.005652 4.661611 2.913112 3.869536 23 C 1.714526 5.990628 7.050771 4.523141 5.441017 24 C 2.542846 6.110091 6.627193 4.952301 5.916139 25 C 3.989468 7.100101 7.664071 6.408917 7.374511 26 C 4.706027 8.062884 9.010725 7.374340 8.331366 27 C 6.081259 9.114519 10.044809 8.708762 9.670901 28 C 6.767044 9.315692 9.914342 9.180210 10.145694 29 C 6.299633 8.506878 8.714326 8.433876 9.385728 30 C 4.982982 7.370871 7.506935 7.048776 7.999740 31 C 8.198039 10.560990 11.166576 10.608403 11.573449 32 H 7.361090 6.764433 5.441366 4.592290 3.648923 33 H 7.420962 7.282016 2.761503 4.940047 4.601737 34 H 3.020879 2.591967 4.485391 2.428894 2.780210 35 H 6.241883 2.669732 4.491319 6.024021 6.347768 36 H 3.734619 5.610698 3.030633 3.326957 4.057060 37 H 2.446276 6.588353 8.087912 5.294069 6.157610 38 H 4.433332 8.166270 9.363992 7.229416 8.159334 39 H 6.778409 9.926487 11.065481 9.500541 10.452920 40 H 7.123326 8.915843 8.841453 9.050097 9.981231 41 H 4.919315 6.875398 6.569974 6.601842 7.521220 42 H 5.274634 6.506251 2.259321 3.352478 3.524234 43 H 4.702389 6.971451 3.832248 2.599076 2.703599 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181989 6.620931 6.150781 0.000000 10 N 15.678316 14.237917 13.681764 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811965 15.410901 12 C 1.322655 2.200078 1.340549 7.194394 14.602501 13 C 3.609829 2.432717 1.452929 4.912318 12.370946 14 C 4.480623 2.871158 2.438413 3.779511 11.382492 15 C 4.923497 3.735762 3.286251 3.585378 10.939917 16 C 5.545488 4.219074 4.204068 3.989419 11.057483 17 C 6.140340 5.177247 5.143620 4.763536 11.238295 18 C 6.414914 5.851340 5.517204 5.014663 11.064715 19 C 5.670247 5.359317 4.752770 4.981046 11.298345 20 C 4.764354 4.266105 3.537178 4.479236 11.388810 21 C 5.778411 4.332110 3.760720 2.408604 9.954176 22 C 7.084288 5.394084 5.047187 1.301525 8.877406 23 C 9.193511 7.256051 7.183718 2.306980 7.768297 24 C 9.300254 7.567231 7.257597 1.376982 6.865846 25 C 10.626952 8.980612 8.586856 2.459327 5.390087 26 C 11.805658 10.039956 9.744847 3.737052 4.831788 27 C 13.039109 11.342123 10.982052 4.876596 3.509242 28 C 13.212419 11.691293 11.193833 5.074558 2.595219 29 C 12.178950 10.804406 10.209451 4.229186 3.510288 30 C 10.852779 9.431015 8.869487 2.845655 4.833025 31 C 14.570685 13.097418 12.564478 6.476490 1.159833 32 H 2.150652 2.100278 3.131275 8.562967 16.160916 33 H 2.150385 3.228120 2.128975 7.341935 14.525083 34 H 5.852835 4.200505 4.460011 4.096952 11.170411 35 H 7.452093 6.933191 6.600122 5.442141 10.772300 36 H 6.027939 4.878727 4.035733 2.571385 9.727509 37 H 10.054199 8.034315 8.076760 3.349824 7.731184 38 H 11.849561 9.953464 9.787619 4.091074 5.633147 39 H 13.949272 12.179284 11.880672 5.839043 3.491192 40 H 12.494388 11.279015 10.588656 4.862107 3.493131 41 H 10.075945 8.806482 8.150507 2.478994 5.649358 42 H 3.933458 3.307650 2.068635 4.962773 12.160869 43 H 4.155118 2.793261 2.085097 5.134218 12.484651 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056597 3.614562 1.517768 0.000000 15 C 4.658300 4.122784 2.692127 1.572099 0.000000 16 C 5.043867 5.040784 3.893799 2.590433 1.479085 17 C 5.771185 5.741006 4.991032 3.827763 2.451106 18 C 6.345616 5.883207 5.310167 4.373755 2.813112 19 C 5.827576 4.972171 4.517280 3.896144 2.435376 20 C 4.883500 3.909808 3.185585 2.686996 1.469433 21 C 5.477258 4.792696 2.598772 1.469024 1.584592 22 C 6.610912 6.176938 3.886065 2.620847 2.680476 23 C 8.506921 8.407935 6.088535 4.794254 4.887764 24 C 8.796815 8.380959 6.046674 4.835977 4.718632 25 C 10.195680 9.652199 7.329800 6.190552 5.946545 26 C 11.283947 10.869292 8.494514 7.334194 7.186343 27 C 12.574851 12.062250 9.703776 8.585244 8.353611 28 C 12.881638 12.172027 9.897536 8.852860 8.474901 29 C 11.949175 11.105971 8.924884 7.939423 7.460875 30 C 10.585371 9.802723 7.597343 6.570184 6.130804 31 C 14.277588 13.508675 11.258738 10.247888 9.829952 32 H 1.080213 3.136532 4.463221 4.873026 5.426477 33 H 3.150503 1.079563 2.876451 4.063528 4.430831 34 H 5.115675 5.456984 4.160557 2.759299 2.219280 35 H 7.404668 6.933283 6.349493 5.375714 3.807095 36 H 5.950304 4.890341 2.756751 2.177707 2.211851 37 H 9.280719 9.331929 7.031402 5.735404 5.865084 38 H 11.217491 10.981432 8.580651 7.388327 7.382918 39 H 13.427809 12.997900 10.609361 9.477105 9.302809 40 H 12.372927 11.386693 9.318682 8.419656 7.841563 41 H 9.908138 8.997570 6.901870 5.948620 5.402234 42 H 4.145739 2.666378 1.086333 2.176649 2.907519 43 H 3.904301 3.175108 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382838 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639520 3.734479 4.059048 3.642742 2.644888 22 C 3.100381 4.137625 4.645973 4.582741 3.860398 23 C 4.748872 5.594378 6.315844 6.620385 6.126062 24 C 4.818078 5.539058 5.952744 6.136325 5.728117 25 C 6.054334 6.589552 6.809341 7.017344 6.771131 26 C 7.169477 7.705139 8.034758 8.338918 8.098549 27 C 8.358110 8.782009 8.976345 9.282944 9.144517 28 C 8.590130 8.895976 8.862617 9.090504 9.059096 29 C 7.693943 7.959117 7.776931 7.902437 7.901699 30 C 6.385747 6.755844 6.674186 6.776281 6.670669 31 C 9.946725 10.176294 10.057367 10.289245 10.331946 32 H 5.571610 6.224288 6.926031 6.563625 5.725604 33 H 5.521571 6.133492 6.029429 4.941133 3.929316 34 H 1.082038 2.111832 3.397737 3.856981 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478728 4.387719 4.375357 3.699575 2.711153 37 H 5.577785 6.368255 7.177156 7.587420 7.136476 38 H 7.268686 7.894771 8.405327 8.762430 8.441846 39 H 9.242524 9.676367 9.941865 10.298924 10.152384 40 H 8.154123 8.316191 7.947371 7.997522 8.091990 41 H 5.794806 6.125729 5.889458 5.866688 5.780964 42 H 4.305709 5.247930 5.271403 4.269423 2.964865 43 H 4.680008 5.878805 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093611 4.721440 3.029356 2.508523 1.400482 27 C 7.279007 5.973964 4.410655 3.779734 2.421918 28 C 7.450537 6.309413 5.210182 4.270647 2.794868 29 C 6.490749 5.521080 4.950604 3.765182 2.421881 30 C 5.131189 4.136214 3.768395 2.486044 1.399935 31 C 8.828702 7.727473 6.621500 5.706019 4.230254 32 H 6.302766 7.324382 9.050046 9.460067 10.887571 33 H 5.009491 6.461465 8.796824 8.608594 9.784769 34 H 2.960628 3.076419 4.312620 4.685150 6.013851 35 H 4.893728 5.287782 6.708850 6.258302 6.924068 36 H 1.085133 2.128775 4.479196 3.910618 4.947723 37 H 4.931998 3.482963 1.080081 2.211014 2.943518 38 H 6.288636 4.840920 2.738262 2.738074 2.162428 39 H 8.220258 6.865739 5.072240 4.653622 3.404636 40 H 6.951531 6.156799 5.889984 4.632703 3.404676 41 H 4.481557 3.742408 4.034335 2.678142 2.147181 42 H 2.758273 4.153795 6.487363 6.216866 7.367776 43 H 3.078048 4.113089 6.091162 6.147134 7.433736 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918118 13.235189 13.610279 12.727639 11.354138 33 H 11.055606 12.180030 12.174864 11.039749 9.791884 34 H 6.984676 8.246283 8.652111 7.900097 6.573235 35 H 8.102957 8.923432 8.717434 7.641550 6.671447 36 H 6.251250 7.320109 7.320550 6.249406 4.962099 37 H 2.923496 4.253715 5.283558 5.303814 4.304212 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871190 3.392692 2.145006 1.083332 42 H 8.610078 9.730550 9.775248 8.706400 7.439630 43 H 8.502342 9.727572 10.008310 9.124560 7.809112 31 32 33 34 35 31 C 0.000000 32 H 15.019094 0.000000 33 H 13.463569 4.165985 0.000000 34 H 10.040098 5.510424 6.080537 0.000000 35 H 9.822331 7.950791 7.025814 4.190722 0.000000 36 H 8.638300 6.873434 4.873715 3.970081 5.143676 37 H 6.623482 9.745321 9.774924 5.015295 7.510490 38 H 4.583316 11.782588 11.261582 6.924087 8.544029 39 H 2.675138 14.051049 13.152250 9.050271 9.876312 40 H 2.676101 13.192914 11.226369 8.483470 7.735004 41 H 4.596810 10.721486 8.920099 6.136701 5.917846 42 H 11.083023 5.194895 2.573191 4.782277 6.256887 43 H 11.371366 4.811160 3.529795 4.757744 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589673 2.280464 0.000000 39 H 8.309994 4.707676 2.454497 0.000000 40 H 6.579912 6.321484 4.956013 4.302101 0.000000 41 H 4.182880 4.775456 4.295504 4.955130 2.476302 42 H 2.492787 7.493910 8.823871 10.686075 8.984348 43 H 3.219984 6.969504 8.507376 10.579515 9.580616 41 42 43 41 H 0.000000 42 H 6.645208 0.000000 43 H 7.209382 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251284 0.0642729 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1502953106 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1161695400 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000008 0.000008 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2306. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1806 1313. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1313. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2060 1761. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001698 -0.000000347 0.000000160 2 9 -0.000000157 -0.000002590 -0.000000199 3 9 -0.000001365 0.000001116 -0.000000071 4 8 0.000001519 0.000000652 0.000000156 5 1 0.000001786 0.000000591 0.000000189 6 7 0.000000470 0.000001820 0.000000186 7 7 0.000001332 0.000001358 0.000000186 8 7 0.000000632 0.000001808 0.000000184 9 7 -0.000000002 -0.000000009 -0.000000007 10 7 -0.000001736 -0.000001441 -0.000000332 11 6 0.000001205 0.000001340 0.000000201 12 6 -0.000000030 0.000002167 0.000000172 13 6 0.000000432 0.000001939 0.000000176 14 6 0.000000443 0.000000787 0.000000075 15 6 -0.000000200 0.000000163 0.000000069 16 6 0.000000151 -0.000000951 -0.000000052 17 6 -0.000000488 -0.000001677 -0.000000199 18 6 -0.000001560 -0.000001453 -0.000000242 19 6 -0.000001875 -0.000000556 -0.000000230 20 6 -0.000001177 0.000000226 -0.000000039 21 6 0.000000168 0.000000643 0.000000044 22 6 0.000000449 0.000000224 0.000000065 23 6 0.000001403 -0.000000662 0.000000064 24 6 0.000000499 -0.000000455 0.000000035 25 6 0.000000012 -0.000000662 -0.000000047 26 6 0.000000607 -0.000000973 -0.000000043 27 6 0.000000050 -0.000001303 -0.000000143 28 6 -0.000000875 -0.000001076 -0.000000262 29 6 -0.000001343 -0.000000654 -0.000000258 30 6 -0.000001021 -0.000000543 -0.000000154 31 6 -0.000001476 -0.000001120 0.000000070 32 1 0.000001755 0.000001060 0.000000225 33 1 -0.000000667 0.000002505 0.000000119 34 1 0.000000915 -0.000001109 0.000000002 35 1 -0.000001998 -0.000002076 -0.000000314 36 1 -0.000000462 0.000001088 0.000000062 37 1 0.000001980 -0.000001061 0.000000096 38 1 0.000001311 -0.000001058 0.000000035 39 1 0.000000480 -0.000001424 -0.000000046 40 1 -0.000002195 -0.000000599 -0.000000205 41 1 -0.000001364 -0.000000269 -0.000000114 42 1 -0.000000278 0.000002191 0.000000118 43 1 0.000000972 0.000002389 0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002590 RMS 0.000001004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000066 Search for a local minimum. Step number 122 out of a maximum of 246 All quantities 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= 2.05D-11 DEPred=-1.08D-11 R=-1.90D+00 Trust test=-1.90D+00 RLast= 2.83D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-9.02558680D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846832D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79507 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 -0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 -0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 -0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86583 0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 -0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94978 0.00000 0.00000 0.00000 0.00000 1.94978 A9 2.00075 -0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88917 -0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 -0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 -0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 -0.00000 0.00000 -0.00000 -0.00000 2.00702 A23 2.00702 0.00000 0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 -0.00000 0.00000 0.00000 0.00000 2.11061 A26 2.02757 -0.00000 0.00000 0.00000 0.00000 2.02757 A27 2.16568 0.00000 0.00000 -0.00000 -0.00000 2.16568 A28 1.94970 -0.00000 0.00000 -0.00000 -0.00000 1.94970 A29 2.07594 -0.00000 0.00000 0.00000 0.00000 2.07595 A30 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09360 A31 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A32 2.08227 -0.00000 0.00000 0.00000 0.00000 2.08227 A33 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A34 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A36 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A37 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 A38 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A39 2.16898 0.00000 0.00000 0.00000 0.00000 2.16898 A40 2.12818 0.00000 0.00000 0.00000 0.00000 2.12818 A41 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 A42 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A43 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A44 2.19278 0.00000 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-0.22674 D60 -2.56738 -0.00000 0.00000 -0.00000 -0.00000 -2.56738 D61 2.28238 -0.00000 0.00000 -0.00000 -0.00000 2.28238 D62 -0.05827 -0.00000 0.00000 -0.00000 -0.00000 -0.05827 D63 3.13135 -0.00000 0.00000 -0.00000 -0.00000 3.13134 D64 -0.20466 -0.00000 0.00000 0.00000 0.00000 -0.20466 D65 -0.02725 0.00000 0.00000 0.00000 0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 0.00000 0.00000 2.91993 D67 -2.84012 -0.00000 0.00000 0.00000 0.00000 -2.84012 D68 0.47926 -0.00000 0.00000 0.00000 0.00000 0.47927 D69 0.49219 0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47161 0.00000 0.00000 0.00000 0.00000 -2.47161 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 0.00000 -0.00000 -0.00000 2.69418 D73 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77575 D74 -0.25340 0.00000 0.00000 -0.00000 -0.00000 -0.25340 D75 -0.06650 -0.00000 0.00000 -0.00004 -0.00004 -0.06653 D76 3.05890 0.00000 0.00000 -0.00003 -0.00003 3.05887 D77 1.26682 -0.00000 0.00000 -0.00004 -0.00004 1.26678 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3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12460 -0.00000 0.00000 0.00000 0.00000 3.12460 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.650811D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702796 5.253464 7.299960 2 9 0 -1.095083 8.018652 3.886527 3 9 0 3.921092 9.708297 4.018105 4 8 0 3.114619 5.637905 4.849001 5 1 0 3.291270 5.419322 3.912314 6 7 0 5.239065 7.464286 0.932106 7 7 0 4.373505 6.037501 2.444598 8 7 0 4.968102 7.082818 3.068181 9 7 0 2.058771 7.509287 8.470587 10 7 0 -0.511577 9.399476 15.388757 11 6 0 4.559935 6.315748 1.166721 12 6 0 5.473139 7.920362 2.151377 13 6 0 4.956310 7.167551 4.518589 14 6 0 3.554937 6.926167 5.049161 15 6 0 2.442602 8.032159 4.944356 16 6 0 1.083241 7.559909 4.602581 17 6 0 0.139065 8.436300 4.210660 18 6 0 0.379376 9.855910 4.369352 19 6 0 1.668126 10.259530 4.336031 20 6 0 2.682244 9.397523 4.456922 21 6 0 3.103827 7.548863 6.300872 22 6 0 2.322971 6.880708 7.361960 23 6 0 1.047509 5.474368 8.868845 24 6 0 1.335525 6.724892 9.341058 25 6 0 0.939868 7.282842 10.648904 26 6 0 0.403776 6.470901 11.656231 27 6 0 0.026609 7.010282 12.875416 28 6 0 0.187945 8.381315 13.106394 29 6 0 0.729029 9.202085 12.110944 30 6 0 1.100618 8.651688 10.894342 31 6 0 -0.198910 8.944573 14.368701 32 1 0 4.193137 5.666433 0.385242 33 1 0 5.989640 8.831748 2.412255 34 1 0 0.852077 6.506151 4.686028 35 1 0 -0.453417 10.488316 4.671702 36 1 0 3.744798 8.323899 6.708288 37 1 0 0.485785 4.683688 9.344099 38 1 0 0.287292 5.404444 11.498529 39 1 0 -0.386245 6.374539 13.650230 40 1 0 0.854582 10.263500 12.292140 41 1 0 1.520135 9.280986 10.118715 42 1 0 5.344782 8.140622 4.805539 43 1 0 5.602131 6.386987 4.928680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208255 0.000000 3 F 5.961287 5.294736 0.000000 4 O 2.854513 4.931116 4.231888 0.000000 5 H 3.745251 5.098752 4.336262 0.977940 0.000000 6 N 7.611997 7.011231 4.036833 4.815703 4.105779 7 N 5.596601 5.992460 4.019372 2.743287 1.925505 8 N 5.649488 6.189321 2.981900 2.948642 2.508295 9 N 2.566285 5.587474 5.303629 4.211030 5.163803 10 N 9.355293 11.599503 12.208016 11.763723 12.728394 11 C 6.848965 6.502035 4.477488 4.013427 3.154579 12 C 6.916339 6.794258 3.015001 4.248458 3.757213 13 C 4.688828 6.143552 2.788826 2.416777 2.489223 14 C 3.360723 4.916089 2.989548 1.376067 1.905917 15 C 3.717167 3.692479 2.419361 2.488605 2.934666 16 C 3.602692 2.338434 3.607018 2.807369 3.151820 17 C 4.703134 1.342615 3.994845 4.134297 4.373506 18 C 5.614482 2.404718 3.562151 5.050068 5.326474 19 C 5.817798 3.585933 2.341109 4.869795 5.122670 20 C 5.120098 4.061383 1.350514 3.804655 4.061230 21 C 2.868784 4.866273 3.246861 2.399960 3.205509 22 C 1.742522 5.005661 4.661611 2.913113 3.869535 23 C 1.714526 5.990624 7.050767 4.523145 5.441020 24 C 2.542846 6.110122 6.627194 4.952302 5.916140 25 C 3.989468 7.100154 7.664073 6.408918 7.374513 26 C 4.706027 8.062903 9.010727 7.374343 8.331367 27 C 6.081259 9.114556 10.044812 8.708763 9.670902 28 C 6.767045 9.315774 9.914347 9.180211 10.145695 29 C 6.299635 8.506994 8.714332 8.433875 9.385729 30 C 4.982983 7.370978 7.506939 7.048776 7.999741 31 C 8.198040 10.561081 11.166581 10.608403 11.573451 32 H 7.361092 6.764407 5.441357 4.592293 3.648927 33 H 7.420971 7.282026 2.761518 4.940052 4.601742 34 H 3.020859 2.591967 4.485389 2.428891 2.780196 35 H 6.241848 2.669733 4.491319 6.024019 6.347759 36 H 3.734625 5.610701 3.030631 3.326956 4.057059 37 H 2.446276 6.588340 8.087908 5.294073 6.157612 38 H 4.433331 8.166249 9.363995 7.229420 8.159336 39 H 6.778409 9.926503 11.065484 9.500543 10.452921 40 H 7.123327 8.915990 8.841459 9.050095 9.981232 41 H 4.919317 6.875538 6.569980 6.601841 7.521222 42 H 5.274645 6.506253 2.259325 3.352478 3.524236 43 H 4.702410 6.971449 3.832250 2.599074 2.703601 6 7 8 9 10 6 N 0.000000 7 N 2.252230 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181991 6.620928 6.150778 0.000000 10 N 15.678316 14.237913 13.681754 7.618437 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410903 12 C 1.322655 2.200077 1.340549 7.194394 14.602494 13 C 3.609829 2.432718 1.452929 4.912311 12.370927 14 C 4.480625 2.871155 2.438413 3.779510 11.382489 15 C 4.923498 3.735751 3.286249 3.585391 10.939939 16 C 5.545484 4.219058 4.204063 3.989448 11.057534 17 C 6.140336 5.177228 5.143615 4.763570 11.238367 18 C 6.414913 5.851325 5.517201 5.014692 11.064782 19 C 5.670247 5.359303 4.752767 4.981064 11.298387 20 C 4.764354 4.266095 3.537176 4.479247 11.388833 21 C 5.778412 4.332107 3.760720 2.408603 9.954173 22 C 7.084291 5.394083 5.047187 1.301525 8.877406 23 C 9.193516 7.256054 7.183723 2.306980 7.768300 24 C 9.300258 7.567232 7.257597 1.376982 6.865847 25 C 10.626955 8.980611 8.586853 2.459326 5.390088 26 C 11.805663 10.039958 9.744850 3.737055 4.831789 27 C 13.039113 11.342124 10.982052 4.876598 3.509242 28 C 13.212420 11.691291 11.193825 5.074557 2.595220 29 C 12.178949 10.804400 10.209437 4.229182 3.510288 30 C 10.852779 9.431010 8.869475 2.845651 4.833025 31 C 14.570686 13.097415 12.564470 6.476489 1.159833 32 H 2.150652 2.100279 3.131275 8.562969 16.160923 33 H 2.150385 3.228120 2.128976 7.341936 14.525073 34 H 5.852830 4.200488 4.460005 4.096985 11.170466 35 H 7.452093 6.933175 6.600119 5.442171 10.772382 36 H 6.027939 4.878724 4.035733 2.571377 9.727494 37 H 10.054204 8.034320 8.076766 3.349824 7.731189 38 H 11.849569 9.953470 9.787630 4.091080 5.633147 39 H 13.949277 12.179286 11.880676 5.839046 3.491193 40 H 12.494385 11.279007 10.588636 4.862102 3.493131 41 H 10.075943 8.806475 8.150488 2.478986 5.649357 42 H 3.933458 3.307650 2.068635 4.962764 12.160845 43 H 4.155117 2.793265 2.085097 5.134205 12.484620 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537229 0.000000 14 C 4.056596 3.614564 1.517768 0.000000 15 C 4.658293 4.122788 2.692128 1.572098 0.000000 16 C 5.043855 5.040786 3.893798 2.590433 1.479085 17 C 5.771170 5.741009 4.991031 3.827763 2.451106 18 C 6.345603 5.883212 5.310167 4.373754 2.813112 19 C 5.827565 4.972177 4.517280 3.896142 2.435376 20 C 4.883491 3.909813 3.185586 2.686995 1.469434 21 C 5.477256 4.792699 2.598774 1.469024 1.584592 22 C 6.610913 6.176941 3.886066 2.620848 2.680478 23 C 8.506925 8.407941 6.088540 4.794257 4.887760 24 C 8.796818 8.380961 6.046671 4.835978 4.718640 25 C 10.195683 9.652198 7.329792 6.190551 5.946558 26 C 11.283951 10.869297 8.494516 7.334197 7.186348 27 C 12.574854 12.062253 9.703774 8.585246 8.353620 28 C 12.881641 12.172023 9.897521 8.852858 8.474920 29 C 11.949176 11.105961 8.924858 7.939418 7.460902 30 C 10.585372 9.802715 7.597319 6.570179 6.130830 31 C 14.277591 13.508669 11.258721 10.247885 9.829973 32 H 1.080213 3.136533 4.463222 4.873025 5.426468 33 H 3.150503 1.079563 2.876451 4.063532 4.430841 34 H 5.115661 5.456983 4.160555 2.759299 2.219281 35 H 7.404655 6.933289 6.349494 5.375712 3.807095 36 H 5.950301 4.890342 2.756752 2.177707 2.211851 37 H 9.280724 9.331935 7.031409 5.735408 5.865078 38 H 11.217496 10.981443 8.580666 7.388335 7.382915 39 H 13.427813 12.997906 10.609365 9.477109 9.302813 40 H 12.372928 11.386678 9.318647 8.419648 7.841596 41 H 9.908139 8.997556 6.901835 5.948611 5.402269 42 H 4.145739 2.666377 1.086333 2.176649 2.907522 43 H 3.904303 3.175105 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775085 2.382837 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639523 3.734480 4.059048 3.642740 2.644887 22 C 3.100390 4.137632 4.645976 4.582740 3.860398 23 C 4.748870 5.594372 6.315833 6.620374 6.126056 24 C 4.818098 5.539081 5.952760 6.136334 5.728123 25 C 6.054366 6.589593 6.809376 7.017364 6.771143 26 C 7.169490 7.705153 8.034766 8.338921 8.098553 27 C 8.358131 8.782036 8.976367 9.282957 9.144525 28 C 8.590175 8.896038 8.862673 9.090539 9.059115 29 C 7.694006 7.959207 7.777017 7.902491 7.901727 30 C 6.385808 6.755929 6.674266 6.776331 6.670696 31 C 9.946773 10.176362 10.057431 10.289285 10.331968 32 H 5.571593 6.224266 6.926011 6.563609 5.725593 33 H 5.521581 6.133504 6.029445 4.941150 3.929331 34 H 1.082038 2.111832 3.397737 3.856980 3.429582 35 H 3.307818 2.185032 1.088529 2.160084 3.326910 36 H 3.478731 4.387720 4.375357 3.699573 2.711151 37 H 5.577777 6.368242 7.177138 7.587404 7.136467 38 H 7.268677 7.894755 8.405307 8.762416 8.441842 39 H 9.242535 9.676378 9.941872 10.298927 10.152387 40 H 8.154202 8.316306 7.947485 7.997596 8.092027 41 H 5.794888 6.125844 5.889571 5.866761 5.781001 42 H 4.305711 5.247933 5.271407 4.269428 2.964868 43 H 4.680006 5.878803 6.294716 5.551957 4.220382 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217242 1.367388 0.000000 25 C 4.864038 3.588689 2.539838 1.475911 0.000000 26 C 6.093614 4.721442 3.029354 2.508523 1.400482 27 C 7.279008 5.973966 4.410655 3.779734 2.421918 28 C 7.450535 6.309413 5.210184 4.270648 2.794869 29 C 6.490743 5.521078 4.950607 3.765182 2.421881 30 C 5.131183 4.136211 3.768398 2.486044 1.399935 31 C 8.828699 7.727473 6.621502 5.706020 4.230254 32 H 6.302763 7.324382 9.050049 9.460070 10.887575 33 H 5.009497 6.461470 8.796830 8.608597 9.784768 34 H 2.960634 3.076433 4.312625 4.685177 6.013888 35 H 4.893727 5.287783 6.708834 6.258319 6.924106 36 H 1.085133 2.128774 4.479197 3.910614 4.947715 37 H 4.931998 3.482963 1.080081 2.211014 2.943520 38 H 6.288644 4.840925 2.738258 2.738075 2.162429 39 H 8.220261 6.865741 5.072238 4.653622 3.404637 40 H 6.951521 6.156796 5.889988 4.632703 3.404676 41 H 4.481546 3.742403 4.034339 2.678142 2.147181 42 H 2.758275 4.153794 6.487367 6.216861 7.367765 43 H 3.078050 4.113089 6.091171 6.147128 7.433721 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399684 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918121 13.235193 13.610285 12.727647 11.354145 33 H 11.055612 12.180034 12.174858 11.039736 9.791872 34 H 6.984694 8.246310 8.652161 7.900164 6.573300 35 H 8.102965 8.923456 8.717501 7.641655 6.671542 36 H 6.251253 7.320108 7.320537 6.249382 4.962074 37 H 2.923493 4.253714 5.283562 5.303821 4.304219 38 H 1.084329 2.131311 3.384798 3.871984 3.401637 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871190 3.392692 2.145006 1.083332 42 H 8.610080 9.730547 9.775229 8.706367 7.439599 43 H 8.502345 9.727567 10.008285 9.124518 7.809073 31 32 33 34 35 31 C 0.000000 32 H 15.019101 0.000000 33 H 13.463561 4.165985 0.000000 34 H 10.040151 5.510406 6.080543 0.000000 35 H 9.822408 7.950771 7.025831 4.190722 0.000000 36 H 8.638286 6.873431 4.873718 3.970086 5.143675 37 H 6.623486 9.745326 9.774932 5.015294 7.510466 38 H 4.583316 11.782590 11.261597 6.924082 8.544002 39 H 2.675139 14.051052 13.152257 9.050287 9.876317 40 H 2.676101 13.192923 11.226347 8.483551 7.735146 41 H 4.596810 10.721494 8.920080 6.136783 5.917981 42 H 11.083001 5.194895 2.573190 4.782278 6.256892 43 H 11.371337 4.811164 3.529790 4.757741 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551559 0.000000 38 H 6.589687 2.280451 0.000000 39 H 8.309999 4.707673 2.454497 0.000000 40 H 6.579879 6.321492 4.956013 4.302101 0.000000 41 H 4.182841 4.775465 4.295505 4.955130 2.476302 42 H 2.492788 7.493916 8.823887 10.686079 8.984303 43 H 3.219988 6.969516 8.507398 10.579520 9.580560 41 42 43 41 H 0.000000 42 H 6.645163 0.000000 43 H 7.209327 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251275 0.0642727 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1496586366 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1155328804 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000016 -0.000021 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1445. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1874 1806. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1445. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3346 2664. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001676 -0.000000400 0.000000145 2 9 -0.000000096 -0.000002560 -0.000000185 3 9 -0.000001258 0.000001148 -0.000000054 4 8 0.000001669 0.000000688 0.000000033 5 1 0.000001774 0.000000527 0.000000268 6 7 0.000000504 0.000001984 0.000000114 7 7 0.000001346 0.000001280 0.000000222 8 7 0.000000685 0.000001809 0.000000222 9 7 -0.000000156 0.000000079 -0.000000121 10 7 -0.000001795 -0.000001413 -0.000000232 11 6 0.000001235 0.000001338 0.000000397 12 6 -0.000000143 0.000002120 0.000000022 13 6 0.000000435 0.000002007 0.000000119 14 6 0.000000113 0.000000369 0.000000168 15 6 -0.000000014 0.000000615 -0.000000026 16 6 0.000000106 -0.000000911 0.000000004 17 6 -0.000000550 -0.000001816 -0.000000170 18 6 -0.000001461 -0.000001377 -0.000000206 19 6 -0.000001731 -0.000000449 -0.000000195 20 6 -0.000001564 -0.000000022 -0.000000141 21 6 0.000000463 0.000000595 -0.000000019 22 6 0.000000352 0.000000222 0.000000108 23 6 0.000001561 -0.000000690 0.000000030 24 6 0.000000468 -0.000000477 0.000000056 25 6 0.000000052 -0.000000628 -0.000000030 26 6 0.000000585 -0.000000968 -0.000000116 27 6 0.000000132 -0.000001136 0.000000023 28 6 -0.000000901 -0.000001128 -0.000000223 29 6 -0.000001497 -0.000000634 -0.000000180 30 6 -0.000000983 -0.000000632 -0.000000125 31 6 -0.000001374 -0.000001204 -0.000000178 32 1 0.000001752 0.000001062 0.000000242 33 1 -0.000000692 0.000002513 0.000000159 34 1 0.000000915 -0.000001093 0.000000015 35 1 -0.000002018 -0.000002079 -0.000000352 36 1 -0.000000509 0.000001114 0.000000097 37 1 0.000002007 -0.000001063 0.000000107 38 1 0.000001383 -0.000001069 0.000000066 39 1 0.000000558 -0.000001418 -0.000000044 40 1 -0.000002278 -0.000000628 -0.000000242 41 1 -0.000001443 -0.000000253 -0.000000173 42 1 -0.000000303 0.000002212 0.000000128 43 1 0.000000994 0.000002367 0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002560 RMS 0.000001015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000270 RMS 0.000000065 Search for a local minimum. Step number 123 out of a maximum of 246 All quantities 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= 5.09D-11 DEPred=-2.65D-11 R=-1.92D+00 Trust test=-1.92D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-8.79610750D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846878D-03 Quartic linear search produced a step of -0.84934. Iteration 1 RMS(Cart)= 0.00004447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 -0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 -0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 -0.00000 0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 0.00000 -0.00000 2.49946 R9 2.55993 -0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 -0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 -0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 0.00000 -0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 0.00000 0.00000 -0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 -0.00000 -0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 -0.00000 -0.00000 -0.00000 2.79507 R24 2.77683 -0.00000 -0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 -0.00000 0.00000 2.99444 R26 2.54456 -0.00000 0.00000 0.00000 0.00000 2.54456 R27 2.04476 -0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 0.00000 -0.00000 -0.00000 -0.00000 2.73732 R29 2.55281 -0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 -0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 0.00000 -0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 -0.00000 -0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 -0.00000 -0.00000 0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 -0.00000 0.00000 2.61821 R40 2.04908 -0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 -0.00000 0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 -0.00000 0.00000 -0.00000 2.04837 R43 2.64383 0.00000 -0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 -0.00000 0.00000 0.00000 2.71249 R45 2.61926 0.00000 0.00000 -0.00000 0.00000 2.61926 R46 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R47 2.04720 0.00000 0.00000 -0.00000 0.00000 2.04720 A1 1.55395 -0.00000 -0.00000 0.00000 -0.00000 1.55395 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86583 A3 1.79405 -0.00000 -0.00000 0.00000 -0.00000 1.79405 A4 1.79344 -0.00000 -0.00000 0.00000 -0.00000 1.79344 A5 1.90991 0.00000 -0.00000 0.00000 -0.00000 1.90991 A6 2.09551 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1.58283 D39 -0.03396 0.00000 0.00000 0.00000 0.00000 -0.03396 D40 -2.58420 0.00000 0.00000 0.00000 0.00000 -2.58420 D41 2.44757 0.00000 0.00000 0.00000 0.00001 2.44758 D42 -0.10266 0.00000 0.00000 0.00000 0.00001 -0.10266 D43 0.07934 -0.00000 -0.00000 -0.00000 -0.00001 0.07934 D44 2.67346 -0.00000 -0.00000 -0.00000 -0.00000 2.67346 D45 -2.39484 -0.00000 -0.00000 -0.00000 -0.00001 -2.39485 D46 0.19927 -0.00000 -0.00000 -0.00000 -0.00000 0.19927 D47 -2.89190 -0.00000 0.00000 0.00000 0.00000 -2.89189 D48 0.26651 -0.00000 0.00000 0.00000 0.00001 0.26651 D49 -0.27040 0.00000 0.00000 0.00000 0.00000 -0.27040 D50 2.88800 0.00000 0.00000 0.00000 0.00000 2.88801 D51 2.28729 0.00000 0.00000 0.00001 0.00001 2.28730 D52 -0.83749 0.00000 0.00000 0.00001 0.00001 -0.83749 D53 0.05086 -0.00000 -0.00000 -0.00001 -0.00001 0.05085 D54 3.08344 0.00000 -0.00000 -0.00001 -0.00001 3.08344 D55 -2.52204 -0.00000 -0.00000 -0.00000 -0.00001 -2.52205 D56 0.51054 0.00000 -0.00000 -0.00000 -0.00001 0.51054 D57 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-0.00000 3.13435 D94 -0.00620 0.00000 -0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 -0.00000 0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D99 3.12460 0.00000 -0.00000 -0.00000 -0.00000 3.12460 D100 -0.01075 -0.00000 -0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 -0.00000 0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 -0.00000 0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 -0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 -0.00000 0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 -0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 -0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 -0.00000 0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.928305D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702842 5.253441 7.299975 2 9 0 -1.095078 8.018704 3.886591 3 9 0 3.921121 9.708293 4.018124 4 8 0 3.114608 5.637902 4.848986 5 1 0 3.291257 5.419321 3.912299 6 7 0 5.239028 7.464284 0.932086 7 7 0 4.373492 6.037486 2.444581 8 7 0 4.968092 7.082804 3.068162 9 7 0 2.058784 7.509278 8.470585 10 7 0 -0.511645 9.399493 15.388720 11 6 0 4.559907 6.315741 1.166703 12 6 0 5.473112 7.920356 2.151357 13 6 0 4.956313 7.167529 4.518571 14 6 0 3.554943 6.926155 5.049155 15 6 0 2.442621 8.032165 4.944375 16 6 0 1.083250 7.559933 4.602616 17 6 0 0.139079 8.436337 4.210710 18 6 0 0.379409 9.855943 4.369405 19 6 0 1.668163 10.259550 4.336071 20 6 0 2.682272 9.397529 4.456948 21 6 0 3.103857 7.548846 6.300878 22 6 0 2.322998 6.880693 7.361965 23 6 0 1.047544 5.474350 8.868855 24 6 0 1.335542 6.724882 9.341059 25 6 0 0.939868 7.282838 10.648896 26 6 0 0.403819 6.470891 11.656241 27 6 0 0.026634 7.010277 12.875418 28 6 0 0.187910 8.381322 13.106370 29 6 0 0.728951 9.202098 12.110903 30 6 0 1.100558 8.651696 10.894309 31 6 0 -0.198963 8.944586 14.368669 32 1 0 4.193103 5.666427 0.385225 33 1 0 5.989611 8.831744 2.412233 34 1 0 0.852073 6.506177 4.686063 35 1 0 -0.453374 10.488357 4.671764 36 1 0 3.744844 8.323869 6.708294 37 1 0 0.485824 4.683669 9.344112 38 1 0 0.287384 5.404426 11.498560 39 1 0 -0.386186 6.374531 13.650247 40 1 0 0.854458 10.263523 12.292079 41 1 0 1.520043 9.280998 10.118668 42 1 0 5.344798 8.140595 4.805523 43 1 0 5.602131 6.386957 4.928651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208284 0.000000 3 F 5.961293 5.294739 0.000000 4 O 2.854512 4.931114 4.231888 0.000000 5 H 3.745254 5.098764 4.336267 0.977940 0.000000 6 N 7.611993 7.011232 4.036840 4.815697 4.105771 7 N 5.596602 5.992485 4.019390 2.743287 1.925502 8 N 5.649483 6.189327 2.981906 2.948640 2.508290 9 N 2.566286 5.587429 5.303619 4.211032 5.163805 10 N 9.355292 11.599394 12.207998 11.763726 12.728396 11 C 6.848965 6.502056 4.477505 4.013423 3.154574 12 C 6.916332 6.794250 3.014998 4.248452 3.757205 13 C 4.688818 6.143552 2.788826 2.416777 2.489219 14 C 3.360720 4.916088 2.989548 1.376067 1.905918 15 C 3.717181 3.692479 2.419361 2.488606 2.934676 16 C 3.602714 2.338434 3.607020 2.807368 3.151833 17 C 4.703162 1.342615 3.994847 4.134296 4.373518 18 C 5.614511 2.404717 3.562152 5.050068 5.326483 19 C 5.817822 3.585934 2.341109 4.869796 5.122678 20 C 5.120112 4.061384 1.350514 3.804655 4.061237 21 C 2.868783 4.866272 3.246860 2.399960 3.205512 22 C 1.742523 5.005651 4.661608 2.913115 3.869539 23 C 1.714526 5.990619 7.050766 4.523146 5.441022 24 C 2.542846 6.110083 6.627186 4.952304 5.916142 25 C 3.989468 7.100090 7.664062 6.408921 7.374515 26 C 4.706027 8.062870 9.010717 7.374345 8.331370 27 C 6.081259 9.114504 10.044799 8.708766 9.670905 28 C 6.767044 9.315679 9.914331 9.180213 10.145697 29 C 6.299633 8.506869 8.714314 8.433877 9.385730 30 C 4.982982 7.370862 7.506923 7.048778 7.999742 31 C 8.198039 10.560977 11.166563 10.608406 11.573453 32 H 7.361096 6.764439 5.441379 4.592290 3.648923 33 H 7.420961 7.282004 2.761498 4.940044 4.601733 34 H 3.020876 2.591967 4.485392 2.428891 2.780213 35 H 6.241883 2.669732 4.491320 6.024020 6.347769 36 H 3.734619 5.610702 3.030630 3.326956 4.057059 37 H 2.446276 6.588342 8.087908 5.294074 6.157615 38 H 4.433331 8.166255 9.363986 7.229421 8.159340 39 H 6.778409 9.926471 11.065472 9.500546 10.452925 40 H 7.123326 8.915836 8.841439 9.050098 9.981232 41 H 4.919315 6.875393 6.569962 6.601843 7.521221 42 H 5.274637 6.506250 2.259320 3.352478 3.524233 43 H 4.702392 6.971449 3.832248 2.599077 2.703596 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181989 6.620935 6.150783 0.000000 10 N 15.678313 14.237921 13.681765 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811968 15.410902 12 C 1.322655 2.200078 1.340549 7.194392 14.602498 13 C 3.609829 2.432717 1.452929 4.912320 12.370948 14 C 4.480622 2.871161 2.438413 3.779512 11.382492 15 C 4.923498 3.735770 3.286254 3.585373 10.939909 16 C 5.545487 4.219082 4.204069 3.989413 11.057473 17 C 6.140336 5.177253 5.143620 4.763532 11.238283 18 C 6.414911 5.851347 5.517204 5.014660 11.064702 19 C 5.670246 5.359324 4.752771 4.981042 11.298332 20 C 4.764356 4.266115 3.537181 4.479231 11.388798 21 C 5.778410 4.332114 3.760720 2.408604 9.954176 22 C 7.084288 5.394089 5.047188 1.301525 8.877406 23 C 9.193512 7.256056 7.183721 2.306980 7.768298 24 C 9.300254 7.567236 7.257600 1.376982 6.865846 25 C 10.626951 8.980616 8.586858 2.459326 5.390087 26 C 11.805658 10.039961 9.744851 3.737052 4.831788 27 C 13.039108 11.342128 10.982055 4.876596 3.509242 28 C 13.212416 11.691297 11.193834 5.074558 2.595220 29 C 12.178946 10.804408 10.209451 4.229185 3.510288 30 C 10.852776 9.431017 8.869487 2.845654 4.833025 31 C 14.570683 13.097422 12.564479 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562971 16.160918 33 H 2.150385 3.228120 2.128976 7.341931 14.525077 34 H 5.852835 4.200512 4.460012 4.096947 11.170401 35 H 7.452090 6.933198 6.600123 5.442140 10.772286 36 H 6.027938 4.878729 4.035732 2.571386 9.727510 37 H 10.054200 8.034321 8.076764 3.349824 7.731185 38 H 11.849563 9.953471 9.787623 4.091074 5.633147 39 H 13.949272 12.179290 11.880676 5.839043 3.491192 40 H 12.494383 11.279016 10.588654 4.862106 3.493131 41 H 10.075940 8.806484 8.150505 2.478994 5.649358 42 H 3.933458 3.307650 2.068635 4.962774 12.160872 43 H 4.155118 2.793258 2.085097 5.134220 12.484657 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056598 3.614560 1.517768 0.000000 15 C 4.658306 4.122782 2.692128 1.572100 0.000000 16 C 5.043873 5.040780 3.893798 2.590432 1.479085 17 C 5.771189 5.741000 4.991031 3.827762 2.451106 18 C 6.345620 5.883201 5.310167 4.373755 2.813112 19 C 5.827581 4.972167 4.517281 3.896145 2.435377 20 C 4.883507 3.909806 3.185586 2.686996 1.469433 21 C 5.477260 4.792694 2.598772 1.469024 1.584592 22 C 6.610915 6.176937 3.886066 2.620848 2.680474 23 C 8.506925 8.407935 6.088539 4.794256 4.887760 24 C 8.796818 8.380958 6.046677 4.835978 4.718627 25 C 10.195682 9.652197 7.329803 6.190553 5.946539 26 C 11.283950 10.869292 8.494518 7.334196 7.186337 27 C 12.574854 12.062250 9.703781 8.585245 8.353604 28 C 12.881640 12.172025 9.897538 8.852861 8.474893 29 C 11.949175 11.105966 8.924885 7.939422 7.460867 30 C 10.585371 9.802719 7.597343 6.570184 6.130796 31 C 14.277590 13.508672 11.258741 10.247888 9.829944 32 H 1.080213 3.136533 4.463221 4.873029 5.426486 33 H 3.150503 1.079563 2.876452 4.063525 4.430825 34 H 5.115680 5.456981 4.160556 2.759298 2.219280 35 H 7.404672 6.933276 6.349494 5.375715 3.807096 36 H 5.950305 4.890338 2.756749 2.177706 2.211852 37 H 9.280723 9.331929 7.031407 5.735407 5.865080 38 H 11.217495 10.981433 8.580657 7.388330 7.382913 39 H 13.427813 12.997901 10.609366 9.477108 9.302802 40 H 12.372927 11.386687 9.318681 8.419655 7.841554 41 H 9.908138 8.997564 6.901868 5.948618 5.402226 42 H 4.145739 2.666377 1.086333 2.176649 2.907519 43 H 3.904299 3.175110 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639520 3.734480 4.059052 3.642746 2.644889 22 C 3.100379 4.137625 4.645973 4.582741 3.860396 23 C 4.748865 5.594370 6.315838 6.620380 6.126058 24 C 4.818070 5.539050 5.952737 6.136319 5.728111 25 C 6.054325 6.589542 6.809332 7.017335 6.771123 26 C 7.169467 7.705128 8.034746 8.338908 8.098541 27 C 8.358099 8.781996 8.976332 9.282933 9.144508 28 C 8.590120 8.895965 8.862604 9.090492 9.059085 29 C 7.693934 7.959107 7.776920 7.902426 7.901688 30 C 6.385738 6.755835 6.674177 6.776271 6.670659 31 C 9.946715 10.176282 10.057354 10.289233 10.331935 32 H 5.571619 6.224295 6.926037 6.563633 5.725614 33 H 5.521563 6.133481 6.029417 4.941122 3.929309 34 H 1.082038 2.111832 3.397736 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478730 4.387723 4.375364 3.699582 2.711155 37 H 5.577777 6.368246 7.177148 7.587414 7.136471 38 H 7.268676 7.894760 8.405315 8.762421 8.441839 39 H 9.242513 9.676353 9.941851 10.298913 10.152374 40 H 8.154115 8.316183 7.947362 7.997512 8.091979 41 H 5.794798 6.125723 5.889451 5.866680 5.780954 42 H 4.305709 5.247930 5.271404 4.269425 2.964866 43 H 4.680006 5.878804 6.294716 5.551957 4.220382 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093612 4.721439 3.029356 2.508523 1.400482 27 C 7.279007 5.973964 4.410655 3.779734 2.421918 28 C 7.450537 6.309412 5.210182 4.270647 2.794868 29 C 6.490748 5.521080 4.950604 3.765181 2.421881 30 C 5.131188 4.136213 3.768395 2.486044 1.399935 31 C 8.828701 7.727473 6.621501 5.706020 4.230254 32 H 6.302770 7.324386 9.050050 9.460071 10.887574 33 H 5.009487 6.461462 8.796822 8.608592 9.784765 34 H 2.960627 3.076416 4.312612 4.685142 6.013842 35 H 4.893733 5.287784 6.708844 6.258296 6.924058 36 H 1.085133 2.128776 4.479197 3.910619 4.947725 37 H 4.931998 3.482963 1.080081 2.211014 2.943519 38 H 6.288636 4.840920 2.738262 2.738074 2.162428 39 H 8.220258 6.865739 5.072240 4.653622 3.404636 40 H 6.951529 6.156799 5.889984 4.632703 3.404676 41 H 4.481555 3.742407 4.034335 2.678142 2.147181 42 H 2.758273 4.153796 6.487366 6.216869 7.367779 43 H 3.078046 4.113089 6.091167 6.147139 7.433741 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399684 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918122 13.235193 13.610282 12.727641 11.354140 33 H 11.055604 12.180028 12.174859 11.039742 9.791877 34 H 6.984666 8.246272 8.652102 7.900089 6.573227 35 H 8.102945 8.923418 8.717421 7.641540 6.671438 36 H 6.251252 7.320111 7.320551 6.249407 4.962100 37 H 2.923496 4.253715 5.283558 5.303815 4.304213 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392692 2.145006 1.083332 42 H 8.610082 9.730555 9.775250 8.706400 7.439631 43 H 8.502350 9.727579 10.008316 9.124563 7.809114 31 32 33 34 35 31 C 0.000000 32 H 15.019097 0.000000 33 H 13.463564 4.165985 0.000000 34 H 10.040089 5.510433 6.080531 0.000000 35 H 9.822317 7.950797 7.025802 4.190722 0.000000 36 H 8.638302 6.873436 4.873711 3.970081 5.143685 37 H 6.623483 9.745326 9.774924 5.015286 7.510481 38 H 4.583317 11.782593 11.261582 6.924077 8.544016 39 H 2.675138 14.051054 13.152249 9.050261 9.876297 40 H 2.676101 13.192915 11.226359 8.483462 7.734996 41 H 4.596810 10.721487 8.920090 6.136694 5.917842 42 H 11.083025 5.194896 2.573190 4.782276 6.256889 43 H 11.371372 4.811158 3.529800 4.757742 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589675 2.280464 0.000000 39 H 8.309996 4.707676 2.454498 0.000000 40 H 6.579912 6.321485 4.956013 4.302101 0.000000 41 H 4.182880 4.775456 4.295504 4.955130 2.476302 42 H 2.492785 7.493914 8.823876 10.686080 8.984347 43 H 3.219980 6.969511 8.507385 10.579524 9.580617 41 42 43 41 H 0.000000 42 H 6.645207 0.000000 43 H 7.209382 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251286 0.0642730 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1503810979 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1162553287 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000000 -0.000005 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000008 0.000017 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 418. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2749 83. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2136. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3236 3111. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001668 -0.000000305 0.000000107 2 9 -0.000000096 -0.000002547 -0.000000186 3 9 -0.000001363 0.000001106 -0.000000063 4 8 0.000001639 0.000000563 0.000000097 5 1 0.000001724 0.000000595 0.000000259 6 7 0.000000425 0.000001916 0.000000145 7 7 0.000001362 0.000001321 0.000000237 8 7 0.000000535 0.000001807 0.000000241 9 7 -0.000000067 0.000000092 -0.000000069 10 7 -0.000001818 -0.000001378 -0.000000179 11 6 0.000001272 0.000001401 0.000000280 12 6 0.000000008 0.000002078 0.000000027 13 6 0.000000461 0.000001946 0.000000174 14 6 0.000000347 0.000000644 0.000000196 15 6 -0.000000045 0.000000306 -0.000000009 16 6 0.000000094 -0.000000925 -0.000000051 17 6 -0.000000526 -0.000001824 -0.000000168 18 6 -0.000001449 -0.000001289 -0.000000279 19 6 -0.000001797 -0.000000578 -0.000000152 20 6 -0.000001365 0.000000134 -0.000000136 21 6 0.000000196 0.000000695 -0.000000021 22 6 0.000000462 0.000000122 0.000000064 23 6 0.000001535 -0.000000721 0.000000086 24 6 0.000000461 -0.000000498 0.000000025 25 6 0.000000064 -0.000000647 -0.000000038 26 6 0.000000496 -0.000000968 -0.000000054 27 6 0.000000156 -0.000001070 0.000000012 28 6 -0.000000936 -0.000001040 -0.000000093 29 6 -0.000001545 -0.000000727 -0.000000114 30 6 -0.000000913 -0.000000548 -0.000000068 31 6 -0.000001289 -0.000001341 -0.000000452 32 1 0.000001739 0.000001061 0.000000250 33 1 -0.000000674 0.000002502 0.000000146 34 1 0.000000915 -0.000001095 -0.000000005 35 1 -0.000002013 -0.000002084 -0.000000305 36 1 -0.000000589 0.000001176 0.000000063 37 1 0.000002018 -0.000001069 0.000000107 38 1 0.000001375 -0.000001077 0.000000050 39 1 0.000000563 -0.000001418 -0.000000069 40 1 -0.000002272 -0.000000635 -0.000000261 41 1 -0.000001444 -0.000000255 -0.000000175 42 1 -0.000000310 0.000002194 0.000000135 43 1 0.000000997 0.000002384 0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002547 RMS 0.000001010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000050 Search for a local minimum. Step number 124 out of a maximum of 246 All quantities 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= -7.78D-11 DEPred=-3.93D-11 R= 1.98D+00 Trust test= 1.98D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-3.87687190D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846822D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 -0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 -0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 -0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86583 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 -0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 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0.00000 -0.00000 -0.00000 2.10217 A63 2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 A64 2.08883 0.00000 0.00000 -0.00000 -0.00000 2.08883 A65 2.09943 -0.00000 0.00000 0.00000 0.00000 2.09943 A66 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A67 2.09649 0.00000 0.00000 0.00000 0.00000 2.09649 A68 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A69 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 0.00000 0.00000 -0.00000 -0.00000 2.08892 A71 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A72 2.09955 -0.00000 0.00000 0.00000 0.00000 2.09956 A73 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A74 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A75 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A76 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A77 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D2 3.13356 -0.00000 0.00000 -0.00001 -0.00001 3.13355 D3 -0.00838 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -2.58419 D41 2.44758 -0.00000 0.00000 0.00000 0.00000 2.44759 D42 -0.10266 -0.00000 0.00000 0.00000 0.00000 -0.10265 D43 0.07934 0.00000 0.00000 -0.00000 -0.00000 0.07933 D44 2.67346 -0.00000 0.00000 -0.00000 -0.00000 2.67346 D45 -2.39485 0.00000 0.00000 -0.00000 -0.00000 -2.39485 D46 0.19927 0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89189 -0.00000 0.00000 -0.00000 -0.00000 -2.89189 D48 0.26651 -0.00000 0.00000 -0.00000 -0.00000 0.26651 D49 -0.27040 0.00000 0.00000 -0.00000 -0.00000 -0.27040 D50 2.88801 0.00000 0.00000 -0.00000 -0.00000 2.88801 D51 2.28730 0.00000 0.00000 -0.00000 -0.00000 2.28729 D52 -0.83749 0.00000 0.00000 -0.00000 -0.00000 -0.83749 D53 0.05085 -0.00000 0.00000 0.00000 0.00000 0.05086 D54 3.08344 0.00000 0.00000 0.00000 0.00000 3.08344 D55 -2.52205 0.00000 0.00000 0.00000 0.00000 -2.52204 D56 0.51054 0.00000 0.00000 0.00000 0.00000 0.51054 D57 1.21008 0.00000 0.00000 0.00000 0.00000 1.21009 D58 -2.04052 0.00000 0.00000 0.00000 0.00000 -2.04052 D59 -0.22674 0.00000 0.00000 0.00000 0.00000 -0.22674 D60 -2.56739 0.00000 0.00000 0.00000 0.00000 -2.56738 D61 2.28238 0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 0.00000 0.00000 0.00000 0.00000 -0.05827 D63 3.13134 0.00000 0.00000 0.00000 0.00000 3.13135 D64 -0.20466 0.00000 0.00000 0.00000 0.00000 -0.20466 D65 -0.02725 0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 0.00000 0.00000 0.00000 0.00000 -2.84012 D68 0.47926 0.00000 0.00000 0.00000 0.00000 0.47926 D69 0.49219 -0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47161 0.00000 0.00000 0.00000 0.00000 -2.47161 D71 -0.25770 0.00000 0.00000 0.00000 0.00000 -0.25770 D72 2.69418 -0.00000 0.00000 -0.00000 -0.00000 2.69418 D73 2.77576 0.00000 0.00000 -0.00000 -0.00000 2.77576 D74 -0.25339 -0.00000 0.00000 -0.00000 -0.00000 -0.25340 D75 -0.06649 0.00000 0.00000 0.00002 0.00002 -0.06647 D76 3.05890 -0.00000 0.00000 0.00001 0.00001 3.05892 D77 1.26682 0.00000 0.00000 0.00002 0.00002 1.26684 D78 -1.89097 0.00000 0.00000 0.00001 0.00001 -1.89095 D79 -2.68235 0.00000 0.00000 0.00002 0.00002 -2.68233 D80 0.44305 0.00000 0.00000 0.00001 0.00001 0.44306 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D83 -3.12163 -0.00000 0.00000 0.00000 0.00000 -3.12163 D84 0.00998 0.00000 0.00000 0.00000 0.00000 0.00998 D85 -2.95346 0.00000 0.00000 0.00001 0.00001 -2.95345 D86 0.18853 0.00000 0.00000 0.00001 0.00001 0.18855 D87 0.19853 0.00000 0.00000 0.00001 0.00001 0.19854 D88 -2.94267 0.00000 0.00000 0.00001 0.00001 -2.94265 D89 -3.13238 -0.00000 0.00000 0.00000 0.00000 -3.13238 D90 0.02164 0.00000 0.00000 0.00000 0.00000 0.02164 D91 0.00882 -0.00000 0.00000 -0.00000 -0.00000 0.00882 D92 -3.12036 0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12460 0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 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 0.000021 0.000004 NO Predicted change in Energy=-7.810300D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702865 5.253433 7.299981 2 9 0 -1.095079 8.018735 3.886621 3 9 0 3.921132 9.708288 4.018117 4 8 0 3.114602 5.637902 4.848983 5 1 0 3.291248 5.419320 3.912295 6 7 0 5.239020 7.464274 0.932079 7 7 0 4.373482 6.037481 2.444576 8 7 0 4.968087 7.082796 3.068156 9 7 0 2.058785 7.509279 8.470582 10 7 0 -0.511677 9.399494 15.388705 11 6 0 4.559895 6.315733 1.166698 12 6 0 5.473109 7.920345 2.151348 13 6 0 4.956313 7.167521 4.518564 14 6 0 3.554943 6.926153 5.049152 15 6 0 2.442627 8.032170 4.944379 16 6 0 1.083251 7.559947 4.602628 17 6 0 0.139083 8.436358 4.210732 18 6 0 0.379423 9.855962 4.369428 19 6 0 1.668181 10.259560 4.336085 20 6 0 2.682284 9.397532 4.456952 21 6 0 3.103866 7.548843 6.300878 22 6 0 2.323007 6.880691 7.361965 23 6 0 1.047565 5.474342 8.868860 24 6 0 1.335550 6.724879 9.341059 25 6 0 0.939869 7.282837 10.648894 26 6 0 0.403842 6.470885 11.656246 27 6 0 0.026650 7.010272 12.875421 28 6 0 0.187894 8.381323 13.106362 29 6 0 0.728913 9.202103 12.110885 30 6 0 1.100529 8.651699 10.894294 31 6 0 -0.198988 8.944587 14.368657 32 1 0 4.193087 5.666421 0.385221 33 1 0 5.989612 8.831731 2.412223 34 1 0 0.852068 6.506193 4.686076 35 1 0 -0.453352 10.488381 4.671796 36 1 0 3.744859 8.323861 6.708294 37 1 0 0.485851 4.683658 9.344120 38 1 0 0.287432 5.404416 11.498574 39 1 0 -0.386152 6.374522 13.650257 40 1 0 0.854395 10.263532 12.292052 41 1 0 1.519996 9.281005 10.118647 42 1 0 5.344802 8.140586 4.805515 43 1 0 5.602129 6.386946 4.928643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208303 0.000000 3 F 5.961298 5.294738 0.000000 4 O 2.854507 4.931117 4.231888 0.000000 5 H 3.745250 5.098772 4.336266 0.977940 0.000000 6 N 7.611990 7.011245 4.036837 4.815696 4.105769 7 N 5.596596 5.992498 4.019388 2.743286 1.925501 8 N 5.649477 6.189334 2.981904 2.948639 2.508289 9 N 2.566286 5.587406 5.303624 4.211031 5.163805 10 N 9.355291 11.599344 12.208006 11.763725 12.728394 11 C 6.848961 6.502071 4.477503 4.013421 3.154572 12 C 6.916327 6.794259 3.014995 4.248451 3.757204 13 C 4.688810 6.143555 2.788825 2.416777 2.489219 14 C 3.360716 4.916088 2.989550 1.376066 1.905918 15 C 3.717188 3.692479 2.419361 2.488608 2.934679 16 C 3.602727 2.338434 3.607020 2.807371 3.151840 17 C 4.703178 1.342615 3.994846 4.134299 4.373525 18 C 5.614527 2.404717 3.562152 5.050070 5.326489 19 C 5.817834 3.585934 2.341109 4.869797 5.122682 20 C 5.120120 4.061383 1.350514 3.804656 4.061239 21 C 2.868783 4.866269 3.246864 2.399961 3.205512 22 C 1.742523 5.005644 4.661613 2.913113 3.869538 23 C 1.714526 5.990623 7.050773 4.523141 5.441018 24 C 2.542846 6.110067 6.627192 4.952301 5.916140 25 C 3.989468 7.100063 7.664068 6.408919 7.374513 26 C 4.706027 8.062859 9.010723 7.374342 8.331368 27 C 6.081259 9.114483 10.044806 8.708763 9.670903 28 C 6.767043 9.315638 9.914338 9.180211 10.145695 29 C 6.299633 8.506811 8.714321 8.433877 9.385728 30 C 4.982982 7.370809 7.506930 7.048777 7.999740 31 C 8.198038 10.560931 11.166571 10.608404 11.573450 32 H 7.361092 6.764457 5.441376 4.592288 3.648921 33 H 7.420957 7.282010 2.761495 4.940043 4.601732 34 H 3.020888 2.591967 4.485391 2.428894 2.780220 35 H 6.241900 2.669732 4.491320 6.024022 6.347775 36 H 3.734616 5.610699 3.030638 3.326957 4.057060 37 H 2.446276 6.588352 8.087915 5.294069 6.157611 38 H 4.433331 8.166262 9.363991 7.229417 8.159336 39 H 6.778409 9.926460 11.065479 9.500543 10.452922 40 H 7.123325 8.915764 8.841447 9.050098 9.981231 41 H 4.919314 6.875325 6.569969 6.601843 7.521220 42 H 5.274629 6.506249 2.259319 3.352478 3.524233 43 H 4.702378 6.971452 3.832248 2.599078 2.703597 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181990 6.620934 6.150784 0.000000 10 N 15.678317 14.237921 13.681770 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410902 12 C 1.322655 2.200078 1.340549 7.194394 14.602505 13 C 3.609829 2.432717 1.452929 4.912323 12.370957 14 C 4.480623 2.871161 2.438414 3.779512 11.382494 15 C 4.923502 3.735773 3.286255 3.585367 10.939901 16 C 5.545494 4.219090 4.204073 3.989398 11.057449 17 C 6.140347 5.177263 5.143626 4.763513 11.238247 18 C 6.414921 5.851356 5.517209 5.014643 11.064668 19 C 5.670254 5.359330 4.752774 4.981033 11.298314 20 C 4.764359 4.266117 3.537182 4.479227 11.388793 21 C 5.778411 4.332114 3.760720 2.408605 9.954178 22 C 7.084288 5.394087 5.047187 1.301525 8.877407 23 C 9.193510 7.256051 7.183717 2.306980 7.768297 24 C 9.300254 7.567234 7.257599 1.376982 6.865846 25 C 10.626952 8.980615 8.586859 2.459327 5.390087 26 C 11.805657 10.039958 9.744848 3.737051 4.831788 27 C 13.039108 11.342125 10.982054 4.876596 3.509241 28 C 13.212419 11.691297 11.193837 5.074558 2.595219 29 C 12.178950 10.804410 10.209458 4.229187 3.510289 30 C 10.852780 9.431018 8.869493 2.845656 4.833025 31 C 14.570685 13.097422 12.564484 6.476490 1.159833 32 H 2.150652 2.100278 3.131275 8.562969 16.160915 33 H 2.150385 3.228120 2.128975 7.341934 14.525088 34 H 5.852842 4.200520 4.460017 4.096930 11.170374 35 H 7.452101 6.933207 6.600127 5.442119 10.772243 36 H 6.027941 4.878729 4.035733 2.571390 9.727518 37 H 10.054197 8.034315 8.076759 3.349824 7.731182 38 H 11.849559 9.953465 9.787617 4.091072 5.633147 39 H 13.949271 12.179286 11.880673 5.839042 3.491191 40 H 12.494390 11.279020 10.588665 4.862108 3.493132 41 H 10.075946 8.806487 8.150514 2.478997 5.649358 42 H 3.933459 3.307650 2.068635 4.962779 12.160884 43 H 4.155118 2.793257 2.085096 5.134224 12.484670 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056599 3.614561 1.517768 0.000000 15 C 4.658310 4.122784 2.692128 1.572100 0.000000 16 C 5.043882 5.040785 3.893800 2.590433 1.479085 17 C 5.771201 5.741007 4.991033 3.827763 2.451106 18 C 6.345632 5.883207 5.310167 4.373756 2.813112 19 C 5.827589 4.972171 4.517280 3.896145 2.435376 20 C 4.883511 3.909807 3.185585 2.686997 1.469433 21 C 5.477261 4.792695 2.598771 1.469024 1.584592 22 C 6.610914 6.176937 3.886065 2.620847 2.680473 23 C 8.506921 8.407933 6.088534 4.794254 4.887764 24 C 8.796816 8.380959 6.046677 4.835977 4.718625 25 C 10.195681 9.652200 7.329806 6.190552 5.946534 26 C 11.283947 10.869291 8.494516 7.334194 7.186336 27 C 12.574852 12.062251 9.703781 8.585244 8.353601 28 C 12.881639 12.172030 9.897545 8.852862 8.474886 29 C 11.949175 11.105975 8.924896 7.939425 7.460856 30 C 10.585371 9.802726 7.597354 6.570186 6.130786 31 C 14.277589 13.508678 11.258748 10.247889 9.829936 32 H 1.080213 3.136533 4.463221 4.873028 5.426490 33 H 3.150503 1.079563 2.876452 4.063525 4.430825 34 H 5.115689 5.456985 4.160558 2.759298 2.219280 35 H 7.404685 6.933283 6.349494 5.375714 3.807095 36 H 5.950307 4.890341 2.756748 2.177707 2.211852 37 H 9.280718 9.331926 7.031400 5.735403 5.865085 38 H 11.217491 10.981429 8.580648 7.388325 7.382915 39 H 13.427810 12.997900 10.609363 9.477105 9.302801 40 H 12.372928 11.386699 9.318698 8.419659 7.841541 41 H 9.908139 8.997574 6.901885 5.948623 5.402211 42 H 4.145740 2.666378 1.086333 2.176649 2.907517 43 H 3.904299 3.175110 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775085 2.382838 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639519 3.734478 4.059050 3.642745 2.644890 22 C 3.100375 4.137619 4.645970 4.582740 3.860398 23 C 4.748868 5.594375 6.315845 6.620387 6.126064 24 C 4.818061 5.539038 5.952728 6.136316 5.728111 25 C 6.054310 6.589522 6.809315 7.017326 6.771121 26 C 7.169461 7.705120 8.034742 8.338907 8.098543 27 C 8.358089 8.781982 8.976320 9.282928 9.144508 28 C 8.590099 8.895934 8.862576 9.090477 9.059081 29 C 7.693904 7.959064 7.776879 7.902402 7.901680 30 C 6.385709 6.755795 6.674139 6.776249 6.670651 31 C 9.946692 10.176248 10.057323 10.289216 10.331930 32 H 5.571629 6.224309 6.926051 6.563643 5.725619 33 H 5.521566 6.133485 6.029421 4.941124 3.929309 34 H 1.082038 2.111832 3.397737 3.856980 3.429581 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478728 4.387720 4.375361 3.699581 2.711158 37 H 5.577783 6.368256 7.177160 7.587424 7.136479 38 H 7.268680 7.894766 8.405323 8.762428 8.441844 39 H 9.242508 9.676346 9.941847 10.298913 10.152376 40 H 8.154078 8.316128 7.947307 7.997479 8.091967 41 H 5.794760 6.125668 5.889398 5.866647 5.780941 42 H 4.305708 5.247928 5.271401 4.269421 2.964863 43 H 4.680008 5.878805 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093611 4.721439 3.029356 2.508523 1.400482 27 C 7.279006 5.973963 4.410655 3.779734 2.421918 28 C 7.450538 6.309413 5.210181 4.270647 2.794868 29 C 6.490752 5.521081 4.950603 3.765181 2.421881 30 C 5.131191 4.136215 3.768393 2.486044 1.399935 31 C 8.828703 7.727473 6.621500 5.706019 4.230254 32 H 6.302770 7.324385 9.050046 9.460067 10.887571 33 H 5.009488 6.461463 8.796821 8.608593 9.784770 34 H 2.960624 3.076409 4.312612 4.685130 6.013824 35 H 4.893730 5.287779 6.708851 6.258285 6.924036 36 H 1.085133 2.128776 4.479196 3.910621 4.947729 37 H 4.931998 3.482963 1.080081 2.211013 2.943518 38 H 6.288633 4.840918 2.738264 2.738074 2.162428 39 H 8.220257 6.865738 5.072240 4.653622 3.404636 40 H 6.951534 6.156800 5.889983 4.632703 3.404676 41 H 4.481561 3.742409 4.034333 2.678142 2.147181 42 H 2.758272 4.153795 6.487362 6.216870 7.367783 43 H 3.078044 4.113087 6.091159 6.147138 7.433745 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918119 13.235189 13.610278 12.727638 11.354137 33 H 11.055604 12.180031 12.174867 11.039755 9.791888 34 H 6.984657 8.246259 8.652078 7.900057 6.573196 35 H 8.102938 8.923403 8.717384 7.641486 6.671389 36 H 6.251251 7.320112 7.320557 6.249418 4.962112 37 H 2.923497 4.253714 5.283556 5.303812 4.304210 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392692 2.145006 1.083332 42 H 8.610081 9.730556 9.775259 8.706416 7.439645 43 H 8.502346 9.727579 10.008325 9.124580 7.809130 31 32 33 34 35 31 C 0.000000 32 H 15.019093 0.000000 33 H 13.463573 4.165985 0.000000 34 H 10.040063 5.510442 6.080534 0.000000 35 H 9.822276 7.950813 7.025806 4.190722 0.000000 36 H 8.638309 6.873438 4.873713 3.970078 5.143681 37 H 6.623480 9.745321 9.774921 5.015289 7.510494 38 H 4.583316 11.782589 11.261577 6.924078 8.544025 39 H 2.675138 14.051050 13.152249 9.050253 9.876291 40 H 2.676101 13.192912 11.226377 8.483424 7.734925 41 H 4.596810 10.721484 8.920105 6.136656 5.917774 42 H 11.083036 5.194896 2.573191 4.782276 6.256885 43 H 11.371383 4.811157 3.529799 4.757745 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589669 2.280468 0.000000 39 H 8.309995 4.707677 2.454498 0.000000 40 H 6.579928 6.321481 4.956013 4.302101 0.000000 41 H 4.182899 4.775453 4.295504 4.955130 2.476303 42 H 2.492785 7.493909 8.823868 10.686078 8.984369 43 H 3.219977 6.969500 8.507371 10.579519 9.580642 41 42 43 41 H 0.000000 42 H 6.645228 0.000000 43 H 7.209406 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251290 0.0642731 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1505918423 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1164660701 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000007 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2668. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2114 371. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2668. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3305 2693. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001602 -0.000000312 0.000000073 2 9 -0.000000254 -0.000002642 -0.000000244 3 9 -0.000001323 0.000001144 -0.000000044 4 8 0.000001498 0.000000616 0.000000232 5 1 0.000001773 0.000000634 0.000000141 6 7 0.000000389 0.000001909 0.000000149 7 7 0.000001415 0.000001284 0.000000253 8 7 0.000000561 0.000001875 0.000000085 9 7 0.000000055 -0.000000099 0.000000035 10 7 -0.000001685 -0.000001460 -0.000000375 11 6 0.000001231 0.000001373 0.000000202 12 6 0.000000030 0.000002055 0.000000247 13 6 0.000000390 0.000001837 0.000000173 14 6 0.000000708 0.000001049 0.000000133 15 6 -0.000000385 -0.000000194 -0.000000065 16 6 0.000000167 -0.000000921 -0.000000042 17 6 -0.000000291 -0.000001496 -0.000000122 18 6 -0.000001632 -0.000001659 -0.000000228 19 6 -0.000001945 -0.000000361 -0.000000267 20 6 -0.000001076 0.000000149 0.000000036 21 6 -0.000000038 0.000000644 0.000000117 22 6 0.000000547 0.000000186 0.000000134 23 6 0.000001419 -0.000000671 0.000000063 24 6 0.000000552 -0.000000327 -0.000000002 25 6 -0.000000009 -0.000000639 -0.000000040 26 6 0.000000555 -0.000000951 -0.000000074 27 6 0.000000027 -0.000001332 -0.000000166 28 6 -0.000000847 -0.000001095 -0.000000292 29 6 -0.000001299 -0.000000650 -0.000000258 30 6 -0.000000959 -0.000000587 -0.000000175 31 6 -0.000001561 -0.000001064 0.000000208 32 1 0.000001769 0.000001059 0.000000216 33 1 -0.000000707 0.000002507 0.000000098 34 1 0.000000916 -0.000001087 -0.000000005 35 1 -0.000001963 -0.000002059 -0.000000370 36 1 -0.000000521 0.000001149 0.000000005 37 1 0.000001970 -0.000001089 0.000000092 38 1 0.000001276 -0.000001063 0.000000025 39 1 0.000000463 -0.000001426 -0.000000041 40 1 -0.000002168 -0.000000588 -0.000000192 41 1 -0.000001350 -0.000000275 -0.000000105 42 1 -0.000000299 0.000002190 0.000000134 43 1 0.000000997 0.000002387 0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002642 RMS 0.000001005 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 0.000000114 Search for a local minimum. Step number 125 out of a maximum of 246 All quantities 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= 1.82D-12 DEPred=-7.81D-12 R=-2.33D-01 Trust test=-2.33D-01 RLast= 5.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-3.33207893D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.15422 0.84578 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001776 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 -0.00000 0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 -0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 -0.00000 0.00000 2.53717 R4 2.55210 0.00000 -0.00000 0.00000 -0.00000 2.55210 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 0.00000 2.60039 R7 2.56014 0.00000 -0.00000 0.00000 -0.00000 2.56014 R8 2.49946 0.00000 0.00000 -0.00000 0.00000 2.49946 R9 2.55993 0.00000 -0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 -0.00000 0.00000 2.49640 R11 2.53327 -0.00000 -0.00000 0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 -0.00000 0.00000 2.74564 R13 2.45953 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-0.00183 D109 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 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=-4.414441D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702846 5.253442 7.299976 2 9 0 -1.095079 8.018713 3.886592 3 9 0 3.921123 9.708292 4.018118 4 8 0 3.114606 5.637903 4.848987 5 1 0 3.291255 5.419320 3.912300 6 7 0 5.239029 7.464278 0.932086 7 7 0 4.373491 6.037483 2.444583 8 7 0 4.968091 7.082801 3.068163 9 7 0 2.058781 7.509281 8.470584 10 7 0 -0.511649 9.399489 15.388720 11 6 0 4.559907 6.315735 1.166705 12 6 0 5.473113 7.920351 2.151356 13 6 0 4.956312 7.167529 4.518571 14 6 0 3.554942 6.926156 5.049155 15 6 0 2.442621 8.032168 4.944373 16 6 0 1.083249 7.559938 4.602615 17 6 0 0.139080 8.436343 4.210710 18 6 0 0.379412 9.855949 4.369404 19 6 0 1.668167 10.259553 4.336069 20 6 0 2.682274 9.397530 4.456945 21 6 0 3.103855 7.548848 6.300877 22 6 0 2.322997 6.880696 7.361964 23 6 0 1.047549 5.474349 8.868856 24 6 0 1.335543 6.724882 9.341058 25 6 0 0.939869 7.282838 10.648896 26 6 0 0.403825 6.470889 11.656242 27 6 0 0.026640 7.010274 12.875420 28 6 0 0.187908 8.381320 13.106371 29 6 0 0.728944 9.202098 12.110902 30 6 0 1.100552 8.651696 10.894307 31 6 0 -0.198966 8.944583 14.368669 32 1 0 4.193103 5.666421 0.385228 33 1 0 5.989613 8.831739 2.412231 34 1 0 0.852071 6.506183 4.686063 35 1 0 -0.453369 10.488365 4.671765 36 1 0 3.744843 8.323871 6.708293 37 1 0 0.485833 4.683666 9.344114 38 1 0 0.287395 5.404423 11.498562 39 1 0 -0.386175 6.374526 13.650250 40 1 0 0.854445 10.263523 12.292076 41 1 0 1.520032 9.281000 10.118665 42 1 0 5.344796 8.140595 4.805522 43 1 0 5.602130 6.386957 4.928653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208291 0.000000 3 F 5.961294 5.294738 0.000000 4 O 2.854509 4.931116 4.231888 0.000000 5 H 3.745251 5.098767 4.336266 0.977940 0.000000 6 N 7.611990 7.011235 4.036838 4.815696 4.105770 7 N 5.596598 5.992489 4.019388 2.743286 1.925502 8 N 5.649480 6.189329 2.981905 2.948639 2.508290 9 N 2.566286 5.587426 5.303623 4.211031 5.163804 10 N 9.355291 11.599391 12.208006 11.763724 12.728394 11 C 6.848961 6.502060 4.477503 4.013422 3.154573 12 C 6.916329 6.794252 3.014997 4.248452 3.757205 13 C 4.688815 6.143553 2.788825 2.416777 2.489220 14 C 3.360718 4.916088 2.989549 1.376066 1.905918 15 C 3.717183 3.692479 2.419361 2.488607 2.934677 16 C 3.602718 2.338434 3.607020 2.807370 3.151836 17 C 4.703168 1.342615 3.994846 4.134298 4.373521 18 C 5.614517 2.404717 3.562152 5.050069 5.326486 19 C 5.817826 3.585934 2.341109 4.869797 5.122680 20 C 5.120114 4.061383 1.350514 3.804655 4.061237 21 C 2.868783 4.866271 3.246862 2.399960 3.205512 22 C 1.742523 5.005650 4.661611 2.913113 3.869538 23 C 1.714526 5.990626 7.050770 4.523142 5.441019 24 C 2.542846 6.110084 6.627190 4.952302 5.916140 25 C 3.989468 7.100091 7.664067 6.408919 7.374513 26 C 4.706027 8.062874 9.010722 7.374342 8.331368 27 C 6.081259 9.114507 10.044805 8.708763 9.670903 28 C 6.767044 9.315678 9.914337 9.180211 10.145695 29 C 6.299633 8.506864 8.714321 8.433876 9.385729 30 C 4.982982 7.370857 7.506930 7.048777 7.999741 31 C 8.198039 10.560975 11.166571 10.608404 11.573451 32 H 7.361091 6.764443 5.441377 4.592289 3.648922 33 H 7.420959 7.282006 2.761497 4.940044 4.601733 34 H 3.020880 2.591967 4.485391 2.428893 2.780215 35 H 6.241888 2.669732 4.491319 6.024021 6.347772 36 H 3.734618 5.610700 3.030633 3.326957 4.057060 37 H 2.446276 6.588351 8.087912 5.294070 6.157612 38 H 4.433331 8.166262 9.363990 7.229418 8.159336 39 H 6.778409 9.926476 11.065477 9.500543 10.452922 40 H 7.123326 8.915828 8.841447 9.050097 9.981232 41 H 4.919315 6.875385 6.569969 6.601843 7.521221 42 H 5.274634 6.506249 2.259319 3.352478 3.524233 43 H 4.702387 6.971450 3.832248 2.599077 2.703597 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181989 6.620934 6.150782 0.000000 10 N 15.678316 14.237920 13.681766 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410902 12 C 1.322655 2.200078 1.340549 7.194393 14.602501 13 C 3.609829 2.432717 1.452929 4.912320 12.370948 14 C 4.480623 2.871160 2.438413 3.779511 11.382492 15 C 4.923499 3.735770 3.286254 3.585374 10.939911 16 C 5.545488 4.219084 4.204070 3.989412 11.057472 17 C 6.140339 5.177256 5.143622 4.763530 11.238283 18 C 6.414914 5.851350 5.517206 5.014659 11.064703 19 C 5.670249 5.359326 4.752772 4.981042 11.298336 20 C 4.764356 4.266115 3.537181 4.479232 11.388803 21 C 5.778410 4.332113 3.760720 2.408604 9.954177 22 C 7.084288 5.394087 5.047187 1.301525 8.877406 23 C 9.193510 7.256052 7.183718 2.306980 7.768297 24 C 9.300254 7.567234 7.257598 1.376982 6.865846 25 C 10.626951 8.980614 8.586857 2.459327 5.390087 26 C 11.805657 10.039958 9.744849 3.737052 4.831788 27 C 13.039108 11.342126 10.982054 4.876596 3.509242 28 C 13.212418 11.691296 11.193834 5.074558 2.595219 29 C 12.178949 10.804408 10.209452 4.229186 3.510288 30 C 10.852778 9.431017 8.869489 2.845655 4.833025 31 C 14.570684 13.097421 12.564480 6.476490 1.159833 32 H 2.150652 2.100278 3.131275 8.562969 16.160917 33 H 2.150385 3.228120 2.128975 7.341933 14.525082 34 H 5.852836 4.200514 4.460013 4.096944 11.170399 35 H 7.452093 6.933201 6.600124 5.442137 10.772287 36 H 6.027940 4.878729 4.035733 2.571387 9.727511 37 H 10.054197 8.034317 8.076760 3.349824 7.731184 38 H 11.849561 9.953466 9.787620 4.091074 5.633147 39 H 13.949272 12.179286 11.880674 5.839043 3.491192 40 H 12.494388 11.279017 10.588657 4.862107 3.493132 41 H 10.075944 8.806485 8.150508 2.478994 5.649358 42 H 3.933459 3.307650 2.068635 4.962775 12.160873 43 H 4.155118 2.793258 2.085097 5.134219 12.484656 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056598 3.614560 1.517768 0.000000 15 C 4.658306 4.122782 2.692128 1.572100 0.000000 16 C 5.043874 5.040782 3.893799 2.590433 1.479085 17 C 5.771192 5.741002 4.991032 3.827763 2.451106 18 C 6.345623 5.883203 5.310167 4.373755 2.813112 19 C 5.827584 4.972168 4.517280 3.896145 2.435376 20 C 4.883508 3.909806 3.185585 2.686996 1.469433 21 C 5.477260 4.792695 2.598772 1.469024 1.584592 22 C 6.610914 6.176937 3.886065 2.620847 2.680474 23 C 8.506921 8.407934 6.088535 4.794254 4.887763 24 C 8.796816 8.380958 6.046676 4.835977 4.718629 25 C 10.195681 9.652198 7.329802 6.190552 5.946541 26 C 11.283948 10.869291 8.494516 7.334194 7.186339 27 C 12.574852 12.062250 9.703779 8.585244 8.353606 28 C 12.881639 12.172027 9.897538 8.852861 8.474895 29 C 11.949176 11.105970 8.924886 7.939423 7.460868 30 C 10.585372 9.802722 7.597345 6.570184 6.130798 31 C 14.277590 13.508674 11.258741 10.247888 9.829946 32 H 1.080213 3.136533 4.463221 4.873028 5.426486 33 H 3.150503 1.079563 2.876452 4.063525 4.430825 34 H 5.115682 5.456981 4.160557 2.759298 2.219280 35 H 7.404676 6.933279 6.349494 5.375715 3.807096 36 H 5.950306 4.890340 2.756749 2.177707 2.211851 37 H 9.280719 9.331927 7.031403 5.735404 5.865083 38 H 11.217492 10.981431 8.580653 7.388328 7.382915 39 H 13.427810 12.997900 10.609363 9.477106 9.302804 40 H 12.372929 11.386692 9.318684 8.419656 7.841555 41 H 9.908139 8.997568 6.901871 5.948620 5.402226 42 H 4.145739 2.666378 1.086333 2.176649 2.907518 43 H 3.904299 3.175110 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382838 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639520 3.734480 4.059051 3.642745 2.644889 22 C 3.100379 4.137624 4.645973 4.582741 3.860398 23 C 4.748870 5.594376 6.315844 6.620385 6.126061 24 C 4.818072 5.539052 5.952740 6.136322 5.728114 25 C 6.054326 6.589543 6.809334 7.017338 6.771127 26 C 7.169470 7.705131 8.034752 8.338913 8.098545 27 C 8.358101 8.782000 8.976337 9.282938 9.144512 28 C 8.590120 8.895965 8.862606 9.090496 9.059090 29 C 7.693932 7.959105 7.776919 7.902428 7.901692 30 C 6.385736 6.755833 6.674176 6.776273 6.670663 31 C 9.946714 10.176282 10.057356 10.289237 10.331940 32 H 5.571620 6.224298 6.926041 6.563636 5.725615 33 H 5.521564 6.133482 6.029419 4.941123 3.929309 34 H 1.082038 2.111832 3.397737 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478729 4.387721 4.375362 3.699580 2.711155 37 H 5.577782 6.368254 7.177157 7.587420 7.136476 38 H 7.268680 7.894766 8.405322 8.762427 8.441843 39 H 9.242516 9.676358 9.941858 10.298919 10.152379 40 H 8.154112 8.316178 7.947358 7.997512 8.091982 41 H 5.794795 6.125717 5.889447 5.866679 5.780957 42 H 4.305708 5.247929 5.271402 4.269423 2.964864 43 H 4.680007 5.878804 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093612 4.721439 3.029356 2.508523 1.400482 27 C 7.279007 5.973964 4.410655 3.779734 2.421918 28 C 7.450537 6.309413 5.210182 4.270647 2.794868 29 C 6.490749 5.521080 4.950604 3.765181 2.421881 30 C 5.131189 4.136214 3.768395 2.486044 1.399935 31 C 8.828702 7.727473 6.621500 5.706019 4.230254 32 H 6.302769 7.324384 9.050047 9.460068 10.887572 33 H 5.009488 6.461463 8.796821 8.608592 9.784767 34 H 2.960627 3.076415 4.312615 4.685142 6.013841 35 H 4.893731 5.287783 6.708850 6.258299 6.924060 36 H 1.085133 2.128776 4.479196 3.910619 4.947725 37 H 4.931998 3.482963 1.080081 2.211014 2.943518 38 H 6.288636 4.840919 2.738262 2.738074 2.162428 39 H 8.220258 6.865739 5.072240 4.653622 3.404636 40 H 6.951531 6.156799 5.889984 4.632703 3.404676 41 H 4.481557 3.742408 4.034335 2.678142 2.147181 42 H 2.758273 4.153795 6.487364 6.216868 7.367779 43 H 3.078046 4.113088 6.091162 6.147136 7.433738 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918119 13.235190 13.610281 12.727641 11.354140 33 H 11.055604 12.180029 12.174863 11.039747 9.791882 34 H 6.984667 8.246273 8.652100 7.900086 6.573224 35 H 8.102951 8.923423 8.717422 7.641537 6.671435 36 H 6.251251 7.320111 7.320552 6.249408 4.962102 37 H 2.923496 4.253714 5.283558 5.303814 4.304212 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392692 2.145006 1.083332 42 H 8.610081 9.730554 9.775251 8.706403 7.439633 43 H 8.502345 9.727575 10.008314 9.124563 7.809115 31 32 33 34 35 31 C 0.000000 32 H 15.019096 0.000000 33 H 13.463568 4.165985 0.000000 34 H 10.040087 5.510434 6.080532 0.000000 35 H 9.822318 7.950802 7.025804 4.190722 0.000000 36 H 8.638302 6.873437 4.873713 3.970080 5.143682 37 H 6.623482 9.745322 9.774922 5.015290 7.510491 38 H 4.583316 11.782589 11.261581 6.924080 8.544024 39 H 2.675138 14.051051 13.152249 9.050262 9.876304 40 H 2.676101 13.192916 11.226366 8.483458 7.734990 41 H 4.596810 10.721487 8.920096 6.136689 5.917834 42 H 11.083027 5.194896 2.573191 4.782276 6.256887 43 H 11.371370 4.811158 3.529799 4.757744 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589674 2.280464 0.000000 39 H 8.309996 4.707676 2.454498 0.000000 40 H 6.579915 6.321484 4.956013 4.302101 0.000000 41 H 4.182883 4.775456 4.295504 4.955130 2.476302 42 H 2.492786 7.493911 8.823873 10.686078 8.984352 43 H 3.219980 6.969504 8.507378 10.579519 9.580620 41 42 43 41 H 0.000000 42 H 6.645211 0.000000 43 H 7.209385 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251285 0.0642730 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1503061101 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1161803438 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000002 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3313 1210. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1749. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1806 1313. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001668 -0.000000345 0.000000156 2 9 -0.000000150 -0.000002587 -0.000000189 3 9 -0.000001435 0.000001091 -0.000000043 4 8 0.000001527 0.000000612 0.000000167 5 1 0.000001759 0.000000621 0.000000198 6 7 0.000000407 0.000001884 0.000000131 7 7 0.000001397 0.000001332 0.000000211 8 7 0.000000569 0.000001801 0.000000147 9 7 -0.000000075 0.000000034 0.000000022 10 7 -0.000001770 -0.000001419 -0.000000292 11 6 0.000001214 0.000001368 0.000000253 12 6 0.000000009 0.000002097 0.000000198 13 6 0.000000446 0.000001892 0.000000156 14 6 0.000000568 0.000000834 0.000000119 15 6 -0.000000183 0.000000124 -0.000000080 16 6 0.000000173 -0.000000955 -0.000000035 17 6 -0.000000566 -0.000001633 -0.000000178 18 6 -0.000001522 -0.000001523 -0.000000220 19 6 -0.000001739 -0.000000522 -0.000000209 20 6 -0.000001203 0.000000248 -0.000000089 21 6 0.000000074 0.000000676 0.000000087 22 6 0.000000506 0.000000131 0.000000056 23 6 0.000001490 -0.000000655 0.000000073 24 6 0.000000489 -0.000000472 0.000000033 25 6 0.000000028 -0.000000641 -0.000000053 26 6 0.000000608 -0.000000975 -0.000000042 27 6 0.000000108 -0.000001210 -0.000000084 28 6 -0.000000903 -0.000001062 -0.000000199 29 6 -0.000001444 -0.000000685 -0.000000209 30 6 -0.000001009 -0.000000552 -0.000000149 31 6 -0.000001415 -0.000001196 -0.000000093 32 1 0.000001757 0.000001064 0.000000220 33 1 -0.000000682 0.000002525 0.000000117 34 1 0.000000904 -0.000001141 0.000000007 35 1 -0.000002024 -0.000002047 -0.000000336 36 1 -0.000000507 0.000001140 0.000000038 37 1 0.000002003 -0.000001069 0.000000093 38 1 0.000001361 -0.000001077 0.000000053 39 1 0.000000543 -0.000001437 -0.000000041 40 1 -0.000002257 -0.000000595 -0.000000245 41 1 -0.000001416 -0.000000256 -0.000000145 42 1 -0.000000295 0.000002195 0.000000134 43 1 0.000000986 0.000002387 0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002587 RMS 0.000001009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000021 Search for a local minimum. Step number 126 out of a maximum of 246 All quantities 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= -4.55D-12 DEPred=-4.41D-11 R= 1.03D-01 Trust test= 1.03D-01 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-9.72904487D-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: 0.83895 0.16105 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 -0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 -0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 0.00000 -0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 0.00000 -0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 -0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 -0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 0.00000 -0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 0.00000 0.00000 -0.00000 -0.00000 2.79507 R24 2.77683 -0.00000 -0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 -0.00000 0.00000 0.00000 2.99444 R26 2.54456 0.00000 -0.00000 0.00000 0.00000 2.54456 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 0.00000 0.00000 -0.00000 -0.00000 2.73732 R29 2.55281 0.00000 -0.00000 0.00000 0.00000 2.55281 R30 2.05702 0.00000 -0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.175709D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702848 5.253440 7.299977 2 9 0 -1.095078 8.018715 3.886596 3 9 0 3.921126 9.708292 4.018123 4 8 0 3.114606 5.637903 4.848986 5 1 0 3.291255 5.419320 3.912299 6 7 0 5.239022 7.464280 0.932085 7 7 0 4.373492 6.037481 2.444581 8 7 0 4.968090 7.082801 3.068161 9 7 0 2.058782 7.509280 8.470584 10 7 0 -0.511653 9.399491 15.388717 11 6 0 4.559905 6.315735 1.166704 12 6 0 5.473108 7.920353 2.151354 13 6 0 4.956313 7.167527 4.518570 14 6 0 3.554943 6.926155 5.049155 15 6 0 2.442623 8.032168 4.944375 16 6 0 1.083250 7.559938 4.602618 17 6 0 0.139081 8.436345 4.210714 18 6 0 0.379414 9.855950 4.369408 19 6 0 1.668170 10.259554 4.336073 20 6 0 2.682276 9.397530 4.456949 21 6 0 3.103858 7.548846 6.300878 22 6 0 2.322999 6.880694 7.361965 23 6 0 1.047550 5.474348 8.868856 24 6 0 1.335544 6.724881 9.341059 25 6 0 0.939868 7.282838 10.648896 26 6 0 0.403826 6.470889 11.656243 27 6 0 0.026640 7.010274 12.875420 28 6 0 0.187906 8.381321 13.106369 29 6 0 0.728940 9.202099 12.110899 30 6 0 1.100549 8.651696 10.894305 31 6 0 -0.198969 8.944584 14.368667 32 1 0 4.193101 5.666420 0.385226 33 1 0 5.989605 8.831743 2.412229 34 1 0 0.852071 6.506184 4.686066 35 1 0 -0.453366 10.488367 4.671768 36 1 0 3.744847 8.323868 6.708294 37 1 0 0.485834 4.683665 9.344114 38 1 0 0.287399 5.404422 11.498564 39 1 0 -0.386174 6.374526 13.650251 40 1 0 0.854439 10.263525 12.292072 41 1 0 1.520028 9.281000 10.118662 42 1 0 5.344798 8.140593 4.805521 43 1 0 5.602130 6.386954 4.928650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208292 0.000000 3 F 5.961294 5.294739 0.000000 4 O 2.854510 4.931115 4.231888 0.000000 5 H 3.745252 5.098768 4.336268 0.977940 0.000000 6 N 7.611990 7.011231 4.036839 4.815695 4.105769 7 N 5.596599 5.992491 4.019393 2.743287 1.925502 8 N 5.649480 6.189328 2.981906 2.948639 2.508289 9 N 2.566286 5.587424 5.303620 4.211032 5.163805 10 N 9.355291 11.599384 12.208001 11.763725 12.728395 11 C 6.848962 6.502060 4.477507 4.013421 3.154572 12 C 6.916328 6.794247 3.014995 4.248450 3.757203 13 C 4.688815 6.143553 2.788825 2.416777 2.489219 14 C 3.360719 4.916088 2.989549 1.376066 1.905918 15 C 3.717184 3.692479 2.419361 2.488607 2.934678 16 C 3.602718 2.338434 3.607020 2.807370 3.151837 17 C 4.703169 1.342615 3.994847 4.134297 4.373522 18 C 5.614518 2.404717 3.562152 5.050069 5.326486 19 C 5.817827 3.585934 2.341109 4.869797 5.122681 20 C 5.120115 4.061383 1.350514 3.804655 4.061239 21 C 2.868783 4.866271 3.246860 2.399960 3.205512 22 C 1.742523 5.005650 4.661609 2.913114 3.869538 23 C 1.714526 5.990624 7.050768 4.523143 5.441020 24 C 2.542846 6.110081 6.627188 4.952302 5.916141 25 C 3.989468 7.100086 7.664064 6.408919 7.374514 26 C 4.706027 8.062871 9.010719 7.374343 8.331369 27 C 6.081259 9.114502 10.044801 8.708764 9.670904 28 C 6.767044 9.315672 9.914333 9.180212 10.145696 29 C 6.299633 8.506855 8.714316 8.433877 9.385729 30 C 4.982982 7.370850 7.506925 7.048777 7.999741 31 C 8.198039 10.560968 11.166566 10.608405 11.573452 32 H 7.361093 6.764445 5.441381 4.592289 3.648921 33 H 7.420957 7.281998 2.761492 4.940042 4.601731 34 H 3.020880 2.591967 4.485392 2.428892 2.780217 35 H 6.241891 2.669731 4.491319 6.024021 6.347773 36 H 3.734618 5.610701 3.030631 3.326957 4.057060 37 H 2.446276 6.588349 8.087910 5.294071 6.157613 38 H 4.433332 8.166261 9.363988 7.229419 8.159338 39 H 6.778409 9.926473 11.065474 9.500544 10.452924 40 H 7.123326 8.915818 8.841442 9.050098 9.981232 41 H 4.919314 6.875376 6.569964 6.601843 7.521221 42 H 5.274634 6.506249 2.259318 3.352478 3.524232 43 H 4.702387 6.971450 3.832247 2.599078 2.703596 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181988 6.620935 6.150783 0.000000 10 N 15.678314 14.237921 13.681766 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410902 12 C 1.322655 2.200078 1.340549 7.194391 14.602499 13 C 3.609829 2.432717 1.452929 4.912321 12.370950 14 C 4.480622 2.871161 2.438413 3.779512 11.382493 15 C 4.923497 3.735773 3.286254 3.585372 10.939908 16 C 5.545485 4.219087 4.204070 3.989410 11.057468 17 C 6.140335 5.177258 5.143621 4.763528 11.238277 18 C 6.414909 5.851352 5.517205 5.014657 11.064698 19 C 5.670245 5.359329 4.752772 4.981041 11.298331 20 C 4.764354 4.266118 3.537181 4.479230 11.388799 21 C 5.778409 4.332115 3.760720 2.408604 9.954177 22 C 7.084287 5.394088 5.047188 1.301525 8.877406 23 C 9.193509 7.256054 7.183719 2.306980 7.768298 24 C 9.300253 7.567235 7.257599 1.376982 6.865846 25 C 10.626950 8.980616 8.586858 2.459327 5.390087 26 C 11.805656 10.039960 9.744849 3.737052 4.831788 27 C 13.039107 11.342127 10.982054 4.876596 3.509242 28 C 13.212416 11.691297 11.193835 5.074558 2.595220 29 C 12.178947 10.804409 10.209453 4.229186 3.510289 30 C 10.852776 9.431019 8.869489 2.845655 4.833025 31 C 14.570683 13.097422 12.564481 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562970 16.160918 33 H 2.150385 3.228120 2.128975 7.341930 14.525079 34 H 5.852834 4.200517 4.460013 4.096942 11.170395 35 H 7.452088 6.933203 6.600123 5.442137 10.772281 36 H 6.027939 4.878730 4.035733 2.571387 9.727512 37 H 10.054196 8.034318 8.076761 3.349824 7.731185 38 H 11.849560 9.953468 9.787621 4.091074 5.633147 39 H 13.949271 12.179288 11.880674 5.839043 3.491192 40 H 12.494385 11.279019 10.588658 4.862107 3.493132 41 H 10.075942 8.806486 8.150508 2.478994 5.649358 42 H 3.933459 3.307650 2.068635 4.962776 12.160875 43 H 4.155119 2.793256 2.085096 5.134221 12.484660 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056598 3.614559 1.517768 0.000000 15 C 4.658307 4.122779 2.692128 1.572100 0.000000 16 C 5.043875 5.040778 3.893798 2.590433 1.479085 17 C 5.771192 5.740997 4.991031 3.827763 2.451106 18 C 6.345623 5.883197 5.310167 4.373755 2.813112 19 C 5.827584 4.972163 4.517280 3.896145 2.435377 20 C 4.883509 3.909803 3.185585 2.686997 1.469433 21 C 5.477260 4.792693 2.598772 1.469024 1.584592 22 C 6.610914 6.176936 3.886066 2.620847 2.680474 23 C 8.506922 8.407933 6.088536 4.794255 4.887762 24 C 8.796817 8.380957 6.046677 4.835978 4.718628 25 C 10.195681 9.652197 7.329804 6.190552 5.946539 26 C 11.283948 10.869290 8.494517 7.334195 7.186338 27 C 12.574852 12.062249 9.703780 8.585244 8.353605 28 C 12.881639 12.172025 9.897540 8.852861 8.474892 29 C 11.949176 11.105968 8.924888 7.939423 7.460865 30 C 10.585371 9.802720 7.597346 6.570184 6.130795 31 C 14.277590 13.508673 11.258742 10.247888 9.829944 32 H 1.080213 3.136533 4.463221 4.873029 5.426488 33 H 3.150503 1.079563 2.876452 4.063523 4.430820 34 H 5.115683 5.456979 4.160556 2.759298 2.219280 35 H 7.404675 6.933273 6.349494 5.375715 3.807096 36 H 5.950306 4.890339 2.756749 2.177707 2.211851 37 H 9.280719 9.331926 7.031404 5.735405 5.865083 38 H 11.217492 10.981430 8.580654 7.388328 7.382915 39 H 13.427811 12.997899 10.609365 9.477106 9.302803 40 H 12.372928 11.386690 9.318686 8.419656 7.841552 41 H 9.908139 8.997566 6.901873 5.948620 5.402223 42 H 4.145739 2.666378 1.086333 2.176649 2.907518 43 H 3.904298 3.175111 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639520 3.734480 4.059052 3.642746 2.644889 22 C 3.100378 4.137624 4.645974 4.582742 3.860397 23 C 4.748868 5.594375 6.315844 6.620385 6.126061 24 C 4.818069 5.539050 5.952738 6.136321 5.728112 25 C 6.054322 6.589539 6.809331 7.017336 6.771124 26 C 7.169468 7.705129 8.034750 8.338911 8.098543 27 C 8.358098 8.781996 8.976334 9.282935 9.144509 28 C 8.590116 8.895960 8.862601 9.090492 9.059086 29 C 7.693927 7.959098 7.776913 7.902423 7.901688 30 C 6.385731 6.755827 6.674170 6.776268 6.670659 31 C 9.946710 10.176277 10.057351 10.289232 10.331936 32 H 5.571623 6.224300 6.926043 6.563638 5.725618 33 H 5.521558 6.133474 6.029410 4.941115 3.929302 34 H 1.082038 2.111832 3.397737 3.856981 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478729 4.387722 4.375363 3.699581 2.711155 37 H 5.577781 6.368253 7.177156 7.587420 7.136475 38 H 7.268679 7.894765 8.405322 8.762426 8.441842 39 H 9.242514 9.676355 9.941855 10.298917 10.152376 40 H 8.154106 8.316170 7.947350 7.997506 8.091977 41 H 5.794789 6.125710 5.889440 5.866673 5.780952 42 H 4.305708 5.247929 5.271402 4.269423 2.964864 43 H 4.680007 5.878804 6.294716 5.551957 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093611 4.721439 3.029356 2.508523 1.400482 27 C 7.279007 5.973964 4.410655 3.779734 2.421918 28 C 7.450537 6.309413 5.210182 4.270647 2.794868 29 C 6.490749 5.521080 4.950604 3.765181 2.421881 30 C 5.131189 4.136214 3.768394 2.486044 1.399935 31 C 8.828702 7.727473 6.621501 5.706019 4.230254 32 H 6.302770 7.324385 9.050047 9.460069 10.887573 33 H 5.009485 6.461460 8.796819 8.608590 9.784765 34 H 2.960626 3.076414 4.312613 4.685140 6.013838 35 H 4.893733 5.287785 6.708851 6.258298 6.924058 36 H 1.085133 2.128776 4.479196 3.910620 4.947726 37 H 4.931998 3.482963 1.080081 2.211013 2.943518 38 H 6.288636 4.840919 2.738263 2.738074 2.162428 39 H 8.220258 6.865739 5.072240 4.653622 3.404636 40 H 6.951531 6.156799 5.889984 4.632703 3.404676 41 H 4.481557 3.742408 4.034334 2.678142 2.147181 42 H 2.758273 4.153796 6.487364 6.216869 7.367780 43 H 3.078046 4.113089 6.091164 6.147138 7.433741 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918120 13.235191 13.610281 12.727640 11.354140 33 H 11.055602 12.180027 12.174860 11.039744 9.791879 34 H 6.984664 8.246270 8.652096 7.900080 6.573219 35 H 8.102950 8.923421 8.717417 7.641531 6.671430 36 H 6.251251 7.320111 7.320553 6.249410 4.962103 37 H 2.923496 4.253715 5.283558 5.303814 4.304212 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392692 2.145006 1.083332 42 H 8.610082 9.730555 9.775253 8.706405 7.439635 43 H 8.502348 9.727578 10.008317 9.124567 7.809118 31 32 33 34 35 31 C 0.000000 32 H 15.019096 0.000000 33 H 13.463565 4.165985 0.000000 34 H 10.040082 5.510436 6.080527 0.000000 35 H 9.822313 7.950803 7.025795 4.190722 0.000000 36 H 8.638303 6.873438 4.873710 3.970080 5.143684 37 H 6.623482 9.745323 9.774921 5.015289 7.510491 38 H 4.583317 11.782590 11.261579 6.924079 8.544025 39 H 2.675138 14.051052 13.152247 9.050260 9.876303 40 H 2.676101 13.192915 11.226363 8.483452 7.734982 41 H 4.596811 10.721487 8.920093 6.136683 5.917827 42 H 11.083029 5.194896 2.573190 4.782276 6.256888 43 H 11.371374 4.811157 3.529802 4.757744 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589673 2.280465 0.000000 39 H 8.309996 4.707677 2.454498 0.000000 40 H 6.579917 6.321484 4.956013 4.302101 0.000000 41 H 4.182886 4.775455 4.295504 4.955130 2.476302 42 H 2.492786 7.493912 8.823873 10.686079 8.984354 43 H 3.219980 6.969506 8.507380 10.579521 9.580624 41 42 43 41 H 0.000000 42 H 6.645214 0.000000 43 H 7.209389 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251286 0.0642730 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1503911274 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1162653586 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2295. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2851 1468. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3202. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1278 226. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 2 cycles NFock= 2 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 0.000001683 -0.000000321 0.000000151 2 9 -0.000000071 -0.000002553 -0.000000186 3 9 -0.000001463 0.000001065 -0.000000052 4 8 0.000001554 0.000000547 0.000000177 5 1 0.000001743 0.000000633 0.000000222 6 7 0.000000488 0.000001808 0.000000161 7 7 0.000001303 0.000001438 0.000000211 8 7 0.000000530 0.000001780 0.000000199 9 7 -0.000000025 0.000000062 0.000000042 10 7 -0.000001763 -0.000001430 -0.000000270 11 6 0.000001210 0.000001343 0.000000208 12 6 0.000000042 0.000002117 0.000000191 13 6 0.000000463 0.000001921 0.000000145 14 6 0.000000554 0.000000826 0.000000080 15 6 -0.000000144 0.000000174 0.000000033 16 6 0.000000137 -0.000000960 -0.000000052 17 6 -0.000000634 -0.000001725 -0.000000212 18 6 -0.000001500 -0.000001390 -0.000000261 19 6 -0.000001761 -0.000000656 -0.000000180 20 6 -0.000001180 0.000000324 -0.000000134 21 6 0.000000072 0.000000680 0.000000043 22 6 0.000000453 0.000000126 0.000000009 23 6 0.000001458 -0.000000661 0.000000082 24 6 0.000000469 -0.000000516 0.000000026 25 6 0.000000037 -0.000000657 -0.000000055 26 6 0.000000554 -0.000000957 -0.000000046 27 6 0.000000100 -0.000001241 -0.000000093 28 6 -0.000000895 -0.000001057 -0.000000177 29 6 -0.000001417 -0.000000685 -0.000000221 30 6 -0.000000971 -0.000000543 -0.000000119 31 6 -0.000001407 -0.000001195 -0.000000137 32 1 0.000001746 0.000001060 0.000000225 33 1 -0.000000649 0.000002507 0.000000120 34 1 0.000000907 -0.000001137 0.000000001 35 1 -0.000002028 -0.000002061 -0.000000305 36 1 -0.000000520 0.000001152 0.000000051 37 1 0.000002018 -0.000001059 0.000000095 38 1 0.000001337 -0.000001066 0.000000043 39 1 0.000000521 -0.000001422 -0.000000051 40 1 -0.000002230 -0.000000604 -0.000000227 41 1 -0.000001403 -0.000000260 -0.000000132 42 1 -0.000000292 0.000002196 0.000000135 43 1 0.000000973 0.000002395 0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002553 RMS 0.000001005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000038 Search for a local minimum. Step number 127 out of a maximum of 246 All quantities 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= 2.32D-11 DEPred=-1.18D-12 R=-1.97D+01 Trust test=-1.97D+01 RLast= 1.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-3.07554067D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846817D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 -0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79507 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 -0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86583 0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 -0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94978 -0.00000 0.00000 0.00000 0.00000 1.94978 A9 2.00075 -0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 0.00000 0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 -0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 -0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 -0.00000 0.00000 -0.00000 -0.00000 2.00703 A23 2.00702 -0.00000 0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 -0.00000 0.00000 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2.10217 A63 2.07330 -0.00000 0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A65 2.09943 0.00000 0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A67 2.09649 -0.00000 0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 -0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 -0.00000 0.00000 0.00000 0.00000 2.08892 A71 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A72 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A74 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A75 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A77 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D2 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D3 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D4 3.12251 0.00000 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0.00000 0.00000 0.00000 0.00000 2.44758 D42 -0.10266 0.00000 0.00000 0.00000 0.00000 -0.10265 D43 0.07934 0.00000 0.00000 0.00000 0.00000 0.07934 D44 2.67346 -0.00000 0.00000 -0.00000 -0.00000 2.67346 D45 -2.39485 0.00000 0.00000 0.00001 0.00001 -2.39485 D46 0.19927 0.00000 0.00000 0.00000 0.00000 0.19927 D47 -2.89189 -0.00000 0.00000 -0.00000 -0.00000 -2.89190 D48 0.26651 -0.00000 0.00000 -0.00000 -0.00000 0.26651 D49 -0.27040 -0.00000 0.00000 -0.00001 -0.00001 -0.27040 D50 2.88801 -0.00000 0.00000 -0.00001 -0.00001 2.88800 D51 2.28730 0.00000 0.00000 -0.00001 -0.00001 2.28729 D52 -0.83749 0.00000 0.00000 -0.00001 -0.00001 -0.83749 D53 0.05085 -0.00000 0.00000 0.00001 0.00001 0.05086 D54 3.08344 -0.00000 0.00000 0.00001 0.00001 3.08344 D55 -2.52205 0.00000 0.00000 0.00001 0.00001 -2.52204 D56 0.51054 0.00000 0.00000 0.00001 0.00001 0.51054 D57 1.21008 0.00000 0.00000 0.00001 0.00001 1.21009 D58 -2.04052 -0.00000 0.00000 0.00001 0.00001 -2.04051 D59 -0.22674 -0.00000 0.00000 0.00000 0.00000 -0.22674 D60 -2.56738 -0.00000 0.00000 0.00000 0.00000 -2.56738 D61 2.28238 0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 -0.00000 0.00000 0.00000 0.00000 -0.05827 D63 3.13134 -0.00000 0.00000 0.00000 0.00000 3.13134 D64 -0.20466 -0.00000 0.00000 0.00000 0.00000 -0.20466 D65 -0.02725 -0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 0.00000 0.00000 0.00000 0.00000 2.91993 D67 -2.84012 -0.00000 0.00000 0.00000 0.00000 -2.84012 D68 0.47926 0.00000 0.00000 0.00000 0.00000 0.47927 D69 0.49219 -0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47161 0.00000 0.00000 0.00000 0.00000 -2.47161 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 0.00000 -0.00000 -0.00000 2.69418 D73 2.77576 -0.00000 0.00000 -0.00001 -0.00001 2.77575 D74 -0.25339 -0.00000 0.00000 -0.00000 -0.00000 -0.25340 D75 -0.06649 -0.00000 0.00000 -0.00002 -0.00002 -0.06651 D76 3.05891 -0.00000 0.00000 -0.00002 -0.00002 3.05889 D77 1.26683 -0.00000 0.00000 -0.00002 -0.00002 1.26681 D78 -1.89096 -0.00000 0.00000 -0.00002 -0.00002 -1.89098 D79 -2.68234 -0.00000 0.00000 -0.00002 -0.00002 -2.68236 D80 0.44305 -0.00000 0.00000 -0.00002 -0.00002 0.44304 D81 0.00812 0.00000 0.00000 0.00000 0.00000 0.00812 D82 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D83 -3.12163 -0.00000 0.00000 -0.00000 -0.00000 -3.12163 D84 0.00998 0.00000 0.00000 -0.00000 -0.00000 0.00998 D85 -2.95346 -0.00000 0.00000 -0.00002 -0.00002 -2.95348 D86 0.18854 -0.00000 0.00000 -0.00002 -0.00002 0.18851 D87 0.19853 -0.00000 0.00000 -0.00003 -0.00003 0.19850 D88 -2.94266 -0.00000 0.00000 -0.00003 -0.00003 -2.94269 D89 -3.13238 -0.00000 0.00000 -0.00000 -0.00000 -3.13238 D90 0.02164 -0.00000 0.00000 -0.00000 -0.00000 0.02163 D91 0.00881 -0.00000 0.00000 -0.00000 -0.00000 0.00881 D92 -3.12036 -0.00000 0.00000 -0.00000 -0.00000 -3.12036 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12460 -0.00000 0.00000 0.00000 0.00000 3.12460 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.492417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702825 5.253454 7.299969 2 9 0 -1.095087 8.018685 3.886563 3 9 0 3.921102 9.708291 4.018094 4 8 0 3.114610 5.637906 4.848995 5 1 0 3.291257 5.419324 3.912307 6 7 0 5.239065 7.464273 0.932098 7 7 0 4.373490 6.037497 2.444590 8 7 0 4.968098 7.082809 3.068173 9 7 0 2.058769 7.509288 8.470583 10 7 0 -0.511609 9.399477 15.388743 11 6 0 4.559924 6.315741 1.166714 12 6 0 5.473143 7.920348 2.151369 13 6 0 4.956308 7.167542 4.518581 14 6 0 3.554936 6.926164 5.049157 15 6 0 2.442608 8.032166 4.944362 16 6 0 1.083241 7.559925 4.602598 17 6 0 0.139067 8.436323 4.210686 18 6 0 0.379390 9.855932 4.369376 19 6 0 1.668143 10.259541 4.336044 20 6 0 2.682256 9.397527 4.456926 21 6 0 3.103837 7.548860 6.300873 22 6 0 2.322980 6.880706 7.361960 23 6 0 1.047533 5.474358 8.868852 24 6 0 1.335532 6.724889 9.341058 25 6 0 0.939867 7.282841 10.648900 26 6 0 0.403802 6.470894 11.656237 27 6 0 0.026628 7.010275 12.875419 28 6 0 0.187928 8.381315 13.106385 29 6 0 0.728984 9.202091 12.110925 30 6 0 1.100582 8.651693 10.894325 31 6 0 -0.198935 8.944574 14.368689 32 1 0 4.193120 5.666429 0.385235 33 1 0 5.989653 8.831729 2.412246 34 1 0 0.852069 6.506169 4.686047 35 1 0 -0.453395 10.488343 4.671734 36 1 0 3.744817 8.323889 6.708289 37 1 0 0.485818 4.683674 9.344110 38 1 0 0.287346 5.404433 11.498546 39 1 0 -0.386204 6.374529 13.650242 40 1 0 0.854510 10.263511 12.292110 41 1 0 1.520078 9.280995 10.118691 42 1 0 5.344786 8.140611 4.805531 43 1 0 5.602126 6.386974 4.928671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208277 0.000000 3 F 5.961295 5.294735 0.000000 4 O 2.854508 4.931118 4.231886 0.000000 5 H 3.745248 5.098759 4.336258 0.977940 0.000000 6 N 7.611997 7.011256 4.036831 4.815704 4.105779 7 N 5.596596 5.992472 4.019365 2.743285 1.925503 8 N 5.649482 6.189332 2.981896 2.948642 2.508295 9 N 2.566286 5.587444 5.303636 4.211030 5.163802 10 N 9.355292 11.599448 12.208029 11.763723 12.728393 11 C 6.848963 6.502057 4.477483 4.013426 3.154579 12 C 6.916336 6.794277 3.015001 4.248459 3.757213 13 C 4.688817 6.143555 2.788825 2.416777 2.489223 14 C 3.360718 4.916089 2.989548 1.376067 1.905917 15 C 3.717177 3.692480 2.419362 2.488606 2.934669 16 C 3.602708 2.338435 3.607018 2.807370 3.151826 17 C 4.703155 1.342615 3.994844 4.134299 4.373513 18 C 5.614504 2.404718 3.562151 5.050069 5.326478 19 C 5.817815 3.585932 2.341109 4.869794 5.122671 20 C 5.120109 4.061383 1.350514 3.804654 4.061230 21 C 2.868783 4.866270 3.246867 2.399961 3.205510 22 C 1.742523 5.005653 4.661617 2.913112 3.869535 23 C 1.714526 5.990628 7.050776 4.523141 5.441016 24 C 2.542846 6.110101 6.627202 4.952300 5.916138 25 C 3.989468 7.100120 7.664083 6.408917 7.374511 26 C 4.706027 8.062888 9.010736 7.374340 8.331365 27 C 6.081258 9.114531 10.044822 8.708761 9.670900 28 C 6.767044 9.315726 9.914358 9.180210 10.145694 29 C 6.299634 8.506927 8.714343 8.433875 9.385728 30 C 4.982983 7.370916 7.506950 7.048776 7.999740 31 C 8.198039 10.561029 11.166592 10.608402 11.573450 32 H 7.361092 6.764431 5.441351 4.592293 3.648926 33 H 7.420969 7.282045 2.761523 4.940053 4.601743 34 H 3.020872 2.591967 4.485388 2.428893 2.780205 35 H 6.241872 2.669733 4.491320 6.024020 6.347764 36 H 3.734620 5.610700 3.030643 3.326957 4.057059 37 H 2.446276 6.588352 8.087917 5.294069 6.157609 38 H 4.433330 8.166255 9.364002 7.229416 8.159333 39 H 6.778408 9.926490 11.065493 9.500540 10.452919 40 H 7.123327 8.915907 8.841471 9.050096 9.981232 41 H 4.919316 6.875459 6.569991 6.601842 7.521222 42 H 5.274635 6.506253 2.259326 3.352478 3.524236 43 H 4.702391 6.971451 3.832250 2.599075 2.703601 6 7 8 9 10 6 N 0.000000 7 N 2.252230 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181996 6.620928 6.150781 0.000000 10 N 15.678324 14.237914 13.681761 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811968 15.410905 12 C 1.322655 2.200077 1.340549 7.194399 14.602505 13 C 3.609829 2.432718 1.452929 4.912315 12.370937 14 C 4.480628 2.871154 2.438414 3.779511 11.382491 15 C 4.923508 3.735755 3.286253 3.585383 10.939929 16 C 5.545502 4.219067 4.204071 3.989427 11.057506 17 C 6.140358 5.177238 5.143624 4.763546 11.238328 18 C 6.414932 5.851331 5.517207 5.014673 11.064749 19 C 5.670260 5.359305 4.752770 4.981054 11.298372 20 C 4.764363 4.266095 3.537177 4.479244 11.388829 21 C 5.778416 4.332107 3.760720 2.408604 9.954176 22 C 7.084294 5.394082 5.047187 1.301525 8.877407 23 C 9.193517 7.256050 7.183719 2.306980 7.768298 24 C 9.300261 7.567229 7.257597 1.376982 6.865847 25 C 10.626959 8.980610 8.586855 2.459326 5.390087 26 C 11.805665 10.039955 9.744848 3.737054 4.831788 27 C 13.039116 11.342121 10.982052 4.876597 3.509242 28 C 13.212426 11.691291 11.193830 5.074558 2.595220 29 C 12.178957 10.804402 10.209446 4.229184 3.510289 30 C 10.852787 9.431011 8.869483 2.845653 4.833025 31 C 14.570693 13.097415 12.564475 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562969 16.160922 33 H 2.150385 3.228120 2.128975 7.341944 14.525089 34 H 5.852848 4.200499 4.460014 4.096960 11.170432 35 H 7.452113 6.933183 6.600125 5.442149 10.772340 36 H 6.027943 4.878724 4.035733 2.571383 9.727504 37 H 10.054204 8.034314 8.076760 3.349824 7.731187 38 H 11.849568 9.953464 9.787623 4.091077 5.633147 39 H 13.949279 12.179282 11.880673 5.839045 3.491192 40 H 12.494396 11.279010 10.588649 4.862104 3.493132 41 H 10.075953 8.806478 8.150501 2.478990 5.649358 42 H 3.933458 3.307649 2.068635 4.962769 12.160859 43 H 4.155114 2.793266 2.085097 5.134210 12.484633 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537229 0.000000 14 C 4.056598 3.614567 1.517768 0.000000 15 C 4.658301 4.122796 2.692128 1.572098 0.000000 16 C 5.043870 5.040800 3.893800 2.590433 1.479086 17 C 5.771188 5.741026 4.991034 3.827763 2.451107 18 C 6.345618 5.883227 5.310168 4.373755 2.813112 19 C 5.827573 4.972188 4.517279 3.896142 2.435375 20 C 4.883496 3.909821 3.185585 2.686995 1.469434 21 C 5.477259 4.792702 2.598772 1.469024 1.584591 22 C 6.610914 6.176944 3.886064 2.620847 2.680476 23 C 8.506924 8.407941 6.088534 4.794254 4.887764 24 C 8.796818 8.380965 6.046672 4.835977 4.718636 25 C 10.195683 9.652204 7.329795 6.190551 5.946552 26 C 11.283950 10.869298 8.494513 7.334195 7.186346 27 C 12.574854 12.062256 9.703774 8.585244 8.353616 28 C 12.881642 12.172032 9.897528 8.852860 8.474911 29 C 11.949179 11.105974 8.924872 7.939421 7.460889 30 C 10.585374 9.802726 7.597331 6.570182 6.130817 31 C 14.277592 13.508679 11.258729 10.247887 9.829963 32 H 1.080213 3.136533 4.463222 4.873026 5.426476 33 H 3.150503 1.079563 2.876451 4.063536 4.430850 34 H 5.115678 5.456997 4.160557 2.759299 2.219281 35 H 7.404671 6.933303 6.349494 5.375712 3.807095 36 H 5.950304 4.890345 2.756750 2.177708 2.211852 37 H 9.280722 9.331934 7.031401 5.735404 5.865084 38 H 11.217493 10.981440 8.580656 7.388330 7.382917 39 H 13.427812 12.997907 10.609361 9.477107 9.302811 40 H 12.372932 11.386695 9.318666 8.419653 7.841580 41 H 9.908143 8.997572 6.901854 5.948617 5.402251 42 H 4.145739 2.666378 1.086333 2.176649 2.907520 43 H 3.904303 3.175103 1.092950 2.120432 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448526 0.000000 19 C 2.775084 2.382837 1.350887 0.000000 20 C 2.440256 2.729900 2.349679 1.336453 0.000000 21 C 2.639521 3.734479 4.059048 3.642741 2.644889 22 C 3.100383 4.137626 4.645973 4.582740 3.860400 23 C 4.748872 5.594377 6.315844 6.620384 6.126064 24 C 4.818085 5.539066 5.952752 6.136331 5.728124 25 C 6.054346 6.589568 6.809357 7.017356 6.771142 26 C 7.169480 7.705143 8.034763 8.338923 8.098556 27 C 8.358117 8.782020 8.976356 9.282954 9.144527 28 C 8.590149 8.896003 8.862644 9.090525 9.059111 29 C 7.693970 7.959157 7.776972 7.902468 7.901719 30 C 6.385773 6.755881 6.674224 6.776309 6.670688 31 C 9.946746 10.176325 10.057399 10.289270 10.331964 32 H 5.571609 6.224285 6.926027 6.563618 5.725597 33 H 5.521594 6.133521 6.029460 4.941162 3.929340 34 H 1.082038 2.111832 3.397737 3.856979 3.429582 35 H 3.307818 2.185032 1.088529 2.160084 3.326910 36 H 3.478730 4.387720 4.375358 3.699577 2.711156 37 H 5.577784 6.368254 7.177155 7.587418 7.136478 38 H 7.268679 7.894761 8.405318 8.762426 8.441848 39 H 9.242527 9.676370 9.941870 10.298930 10.152391 40 H 8.154159 8.316243 7.947426 7.997563 8.092015 41 H 5.794842 6.125780 5.889511 5.866727 5.780988 42 H 4.305711 5.247932 5.271405 4.269425 2.964866 43 H 4.680007 5.878805 6.294716 5.551955 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093613 4.721441 3.029354 2.508523 1.400482 27 C 7.279008 5.973965 4.410654 3.779734 2.421918 28 C 7.450537 6.309413 5.210183 4.270648 2.794868 29 C 6.490747 5.521079 4.950606 3.765182 2.421881 30 C 5.131187 4.136213 3.768396 2.486044 1.399935 31 C 8.828702 7.727474 6.621501 5.706020 4.230254 32 H 6.302766 7.324383 9.050048 9.460069 10.887574 33 H 5.009501 6.461474 8.796831 8.608603 9.784777 34 H 2.960629 3.076421 4.312620 4.685157 6.013863 35 H 4.893726 5.287780 6.708847 6.258309 6.924084 36 H 1.085133 2.128775 4.479196 3.910617 4.947721 37 H 4.931998 3.482963 1.080081 2.211014 2.943519 38 H 6.288640 4.840922 2.738259 2.738074 2.162428 39 H 8.220260 6.865740 5.072238 4.653622 3.404637 40 H 6.951528 6.156798 5.889987 4.632704 3.404677 41 H 4.481553 3.742406 4.034337 2.678143 2.147181 42 H 2.758273 4.153794 6.487362 6.216863 7.367770 43 H 3.078046 4.113085 6.091159 6.147127 7.433725 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399684 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918120 13.235192 13.610284 12.727645 11.354144 33 H 11.055615 12.180039 12.174871 11.039754 9.791889 34 H 6.984678 8.246290 8.652129 7.900123 6.573260 35 H 8.102960 8.923443 8.717465 7.641598 6.671489 36 H 6.251252 7.320110 7.320545 6.249397 4.962090 37 H 2.923493 4.253713 5.283560 5.303818 4.304216 38 H 1.084329 2.131311 3.384798 3.871984 3.401637 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392692 2.145006 1.083332 42 H 8.610078 9.730548 9.775239 8.706385 7.439616 43 H 8.502339 9.727564 10.008294 9.124537 7.809090 31 32 33 34 35 31 C 0.000000 32 H 15.019100 0.000000 33 H 13.463575 4.165985 0.000000 34 H 10.040118 5.510424 6.080556 0.000000 35 H 9.822367 7.950788 7.025846 4.190723 0.000000 36 H 8.638296 6.873433 4.873723 3.970083 5.143675 37 H 6.623484 9.745324 9.774932 5.015294 7.510486 38 H 4.583316 11.782588 11.261594 6.924079 8.544015 39 H 2.675138 14.051051 13.152260 9.050273 9.876315 40 H 2.676101 13.192921 11.226371 8.483503 7.735069 41 H 4.596810 10.721493 8.920102 6.136735 5.917907 42 H 11.083013 5.194895 2.573191 4.782278 6.256889 43 H 11.371349 4.811163 3.529787 4.757743 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589680 2.280456 0.000000 39 H 8.309997 4.707673 2.454497 0.000000 40 H 6.579899 6.321489 4.956013 4.302101 0.000000 41 H 4.182864 4.775461 4.295505 4.955130 2.476302 42 H 2.492786 7.493909 8.823877 10.686075 8.984328 43 H 3.219982 6.969501 8.507381 10.579512 9.580587 41 42 43 41 H 0.000000 42 H 6.645189 0.000000 43 H 7.209354 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251278 0.0642728 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1496653905 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1155396391 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000008 -0.000013 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1806 1313. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2021. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1917 70. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001616 -0.000000366 0.000000102 2 9 -0.000000264 -0.000002637 -0.000000208 3 9 -0.000001241 0.000001164 -0.000000046 4 8 0.000001574 0.000000667 0.000000128 5 1 0.000001777 0.000000575 0.000000176 6 7 0.000000402 0.000002006 0.000000060 7 7 0.000001412 0.000001213 0.000000267 8 7 0.000000643 0.000001852 0.000000101 9 7 -0.000000064 -0.000000050 -0.000000105 10 7 -0.000001770 -0.000001389 -0.000000246 11 6 0.000001240 0.000001383 0.000000387 12 6 -0.000000072 0.000002031 0.000000176 13 6 0.000000343 0.000001875 0.000000135 14 6 0.000000461 0.000000765 0.000000091 15 6 -0.000000265 0.000000131 -0.000000105 16 6 0.000000120 -0.000000887 -0.000000013 17 6 -0.000000214 -0.000001570 -0.000000095 18 6 -0.000001593 -0.000001646 -0.000000183 19 6 -0.000001910 -0.000000211 -0.000000243 20 6 -0.000001320 -0.000000069 -0.000000049 21 6 0.000000141 0.000000573 0.000000120 22 6 0.000000556 0.000000229 0.000000185 23 6 0.000001544 -0.000000728 0.000000018 24 6 0.000000535 -0.000000314 0.000000007 25 6 0.000000024 -0.000000588 -0.000000019 26 6 0.000000611 -0.000000986 -0.000000057 27 6 0.000000114 -0.000001007 0.000000023 28 6 -0.000000895 -0.000001093 -0.000000216 29 6 -0.000001519 -0.000000721 -0.000000064 30 6 -0.000001018 -0.000000619 -0.000000157 31 6 -0.000001389 -0.000001279 -0.000000254 32 1 0.000001769 0.000001077 0.000000230 33 1 -0.000000713 0.000002537 0.000000131 34 1 0.000000925 -0.000001053 -0.000000000 35 1 -0.000001949 -0.000002070 -0.000000371 36 1 -0.000000529 0.000001139 0.000000032 37 1 0.000001955 -0.000001101 0.000000109 38 1 0.000001367 -0.000001095 0.000000044 39 1 0.000000545 -0.000001426 -0.000000061 40 1 -0.000002259 -0.000000629 -0.000000255 41 1 -0.000001411 -0.000000254 -0.000000177 42 1 -0.000000317 0.000002211 0.000000123 43 1 0.000001039 0.000002361 0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002637 RMS 0.000001011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000059 Search for a local minimum. Step number 128 out of a maximum of 246 All quantities 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= 6.82D-12 DEPred=-1.49D-11 R=-4.57D-01 Trust test=-4.57D-01 RLast= 9.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-5.35844629D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846873D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003566 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56015 R8 2.49946 -0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 -0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99445 R26 2.54456 -0.00000 0.00000 0.00000 0.00000 2.54456 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 -0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86583 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 -0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 -0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94978 0.00000 0.00000 -0.00000 -0.00000 1.94978 A9 2.00075 0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 -0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 -0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 0.00000 0.00000 -0.00000 -0.00000 1.90511 A18 1.96091 -0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00703 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 -0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 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2.10084 A44 2.19278 0.00000 0.00000 0.00000 0.00000 2.19279 A45 2.02782 -0.00000 0.00000 -0.00000 -0.00000 2.02782 A46 2.13211 0.00000 0.00000 -0.00000 -0.00000 2.13211 A47 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A48 1.94508 -0.00000 0.00000 0.00000 0.00000 1.94508 A49 1.99223 0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19564 0.00000 0.00000 -0.00000 -0.00000 2.19564 A51 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A52 1.93193 0.00000 0.00000 0.00000 0.00000 1.93193 A53 2.10260 -0.00000 0.00000 0.00000 0.00000 2.10260 A54 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A55 1.99686 -0.00000 0.00000 0.00000 0.00000 1.99686 A56 2.07788 -0.00000 0.00000 0.00000 0.00000 2.07788 A57 2.20841 0.00000 0.00000 -0.00000 -0.00000 2.20841 A58 2.11860 0.00000 0.00000 -0.00000 -0.00000 2.11860 A59 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 -0.00000 0.00000 0.00000 0.00000 2.07686 A61 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A62 2.10217 0.00000 0.00000 -0.00000 -0.00000 2.10217 A63 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A64 2.08883 0.00000 0.00000 -0.00000 -0.00000 2.08883 A65 2.09943 -0.00000 0.00000 0.00000 0.00000 2.09943 A66 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A67 2.09649 0.00000 0.00000 0.00000 0.00000 2.09649 A68 2.09259 0.00000 0.00000 -0.00000 -0.00000 2.09259 A69 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A70 2.08892 0.00000 0.00000 -0.00000 -0.00000 2.08892 A71 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A72 2.09955 -0.00000 0.00000 0.00000 0.00000 2.09956 A73 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A74 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A75 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A76 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D2 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D3 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00838 D4 3.12252 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0.00000 0.00000 -2.58419 D41 2.44758 0.00000 0.00000 0.00000 0.00000 2.44758 D42 -0.10265 -0.00000 0.00000 -0.00000 -0.00000 -0.10266 D43 0.07934 -0.00000 0.00000 -0.00001 -0.00001 0.07933 D44 2.67346 -0.00000 0.00000 0.00000 0.00000 2.67346 D45 -2.39485 -0.00000 0.00000 -0.00001 -0.00001 -2.39485 D46 0.19927 -0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89190 0.00000 0.00000 0.00001 0.00001 -2.89189 D48 0.26651 0.00000 0.00000 0.00000 0.00000 0.26651 D49 -0.27040 0.00000 0.00000 0.00001 0.00001 -0.27040 D50 2.88800 0.00000 0.00000 0.00001 0.00001 2.88801 D51 2.28729 -0.00000 0.00000 0.00001 0.00001 2.28730 D52 -0.83749 -0.00000 0.00000 0.00001 0.00001 -0.83748 D53 0.05086 -0.00000 0.00000 -0.00001 -0.00001 0.05085 D54 3.08344 0.00000 0.00000 -0.00001 -0.00001 3.08344 D55 -2.52204 -0.00000 0.00000 -0.00002 -0.00002 -2.52205 D56 0.51054 -0.00000 0.00000 -0.00001 -0.00001 0.51053 D57 1.21009 -0.00000 0.00000 -0.00002 -0.00002 1.21008 D58 -2.04051 0.00000 0.00000 -0.00001 -0.00001 -2.04052 D59 -0.22674 -0.00000 0.00000 -0.00001 -0.00001 -0.22674 D60 -2.56738 0.00000 0.00000 -0.00000 -0.00000 -2.56738 D61 2.28238 -0.00000 0.00000 -0.00000 -0.00000 2.28238 D62 -0.05827 0.00000 0.00000 -0.00000 -0.00000 -0.05827 D63 3.13134 0.00000 0.00000 -0.00000 -0.00000 3.13134 D64 -0.20466 0.00000 0.00000 -0.00000 -0.00000 -0.20466 D65 -0.02725 0.00000 0.00000 0.00000 0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 -0.00000 0.00000 -0.00000 -0.00000 -2.84012 D68 0.47927 -0.00000 0.00000 -0.00001 -0.00001 0.47926 D69 0.49219 0.00000 0.00000 -0.00000 -0.00000 0.49219 D70 -2.47161 -0.00000 0.00000 -0.00001 -0.00001 -2.47161 D71 -0.25770 0.00000 0.00000 0.00000 0.00000 -0.25770 D72 2.69418 0.00000 0.00000 0.00001 0.00001 2.69418 D73 2.77575 0.00000 0.00000 0.00001 0.00001 2.77576 D74 -0.25340 0.00000 0.00000 0.00000 0.00000 -0.25339 D75 -0.06651 0.00000 0.00000 0.00003 0.00003 -0.06648 D76 3.05889 0.00000 0.00000 0.00003 0.00003 3.05891 D77 1.26681 0.00000 0.00000 0.00003 0.00003 1.26684 D78 -1.89098 0.00000 0.00000 0.00003 0.00003 -1.89096 D79 -2.68236 -0.00000 0.00000 0.00002 0.00002 -2.68234 D80 0.44304 0.00000 0.00000 0.00002 0.00002 0.44306 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D83 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12163 D84 0.00998 0.00000 0.00000 0.00000 0.00000 0.00998 D85 -2.95348 0.00000 0.00000 0.00003 0.00003 -2.95345 D86 0.18851 0.00000 0.00000 0.00003 0.00003 0.18854 D87 0.19850 0.00000 0.00000 0.00003 0.00003 0.19853 D88 -2.94269 0.00000 0.00000 0.00003 0.00003 -2.94266 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13238 D90 0.02163 0.00000 0.00000 0.00000 0.00000 0.02164 D91 0.00881 -0.00000 0.00000 0.00000 0.00000 0.00881 D92 -3.12036 -0.00000 0.00000 0.00000 0.00000 -3.12036 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12460 0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.366065D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702854 5.253435 7.299979 2 9 0 -1.095077 8.018724 3.886609 3 9 0 3.921131 9.708292 4.018130 4 8 0 3.114604 5.637901 4.848982 5 1 0 3.291255 5.419319 3.912295 6 7 0 5.239015 7.464282 0.932081 7 7 0 4.373493 6.037478 2.444578 8 7 0 4.968089 7.082799 3.068158 9 7 0 2.058785 7.509277 8.470584 10 7 0 -0.511662 9.399496 15.388710 11 6 0 4.559902 6.315734 1.166701 12 6 0 5.473101 7.920354 2.151351 13 6 0 4.956313 7.167524 4.518567 14 6 0 3.554944 6.926152 5.049154 15 6 0 2.442625 8.032168 4.944378 16 6 0 1.083251 7.559942 4.602625 17 6 0 0.139084 8.436350 4.210723 18 6 0 0.379420 9.855955 4.369418 19 6 0 1.668176 10.259558 4.336081 20 6 0 2.682280 9.397531 4.456955 21 6 0 3.103863 7.548841 6.300878 22 6 0 2.323004 6.880689 7.361966 23 6 0 1.047555 5.474344 8.868858 24 6 0 1.335547 6.724879 9.341058 25 6 0 0.939868 7.282837 10.648894 26 6 0 0.403832 6.470888 11.656244 27 6 0 0.026643 7.010275 12.875420 28 6 0 0.187900 8.381324 13.106364 29 6 0 0.728928 9.202102 12.110891 30 6 0 1.100540 8.651697 10.894299 31 6 0 -0.198977 8.944588 14.368661 32 1 0 4.193100 5.666419 0.385223 33 1 0 5.989595 8.831746 2.412226 34 1 0 0.852071 6.506187 4.686072 35 1 0 -0.453359 10.488373 4.671779 36 1 0 3.744854 8.323861 6.708295 37 1 0 0.485839 4.683662 9.344116 38 1 0 0.287412 5.404420 11.498569 39 1 0 -0.386166 6.374527 13.650253 40 1 0 0.854420 10.263529 12.292061 41 1 0 1.520015 9.281001 10.118654 42 1 0 5.344800 8.140589 4.805518 43 1 0 5.602131 6.386950 4.928645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208295 0.000000 3 F 5.961294 5.294741 0.000000 4 O 2.854511 4.931115 4.231888 0.000000 5 H 3.745254 5.098772 4.336270 0.977940 0.000000 6 N 7.611990 7.011231 4.036843 4.815693 4.105767 7 N 5.596601 5.992499 4.019399 2.743287 1.925501 8 N 5.649481 6.189329 2.981909 2.948638 2.508287 9 N 2.566286 5.587415 5.303616 4.211033 5.163806 10 N 9.355292 11.599364 12.207993 11.763726 12.728397 11 C 6.848963 6.502066 4.477514 4.013420 3.154571 12 C 6.916327 6.794244 3.014995 4.248448 3.757201 13 C 4.688815 6.143553 2.788825 2.416777 2.489218 14 C 3.360719 4.916088 2.989549 1.376066 1.905919 15 C 3.717186 3.692478 2.419361 2.488608 2.934680 16 C 3.602721 2.338434 3.607021 2.807370 3.151841 17 C 4.703172 1.342615 3.994848 4.134297 4.373525 18 C 5.614522 2.404717 3.562152 5.050069 5.326489 19 C 5.817831 3.585935 2.341109 4.869798 5.122685 20 C 5.120117 4.061383 1.350515 3.804656 4.061241 21 C 2.868783 4.866271 3.246859 2.399961 3.205513 22 C 1.742523 5.005648 4.661607 2.913115 3.869540 23 C 1.714526 5.990622 7.050766 4.523145 5.441022 24 C 2.542847 6.110073 6.627184 4.952304 5.916143 25 C 3.989468 7.100073 7.664058 6.408921 7.374516 26 C 4.706028 8.062863 9.010713 7.374345 8.331371 27 C 6.081259 9.114491 10.044795 8.708766 9.670906 28 C 6.767044 9.315654 9.914325 9.180213 10.145698 29 C 6.299633 8.506832 8.714308 8.433878 9.385730 30 C 4.982982 7.370828 7.506918 7.048778 7.999742 31 C 8.198039 10.560949 11.166558 10.608406 11.573453 32 H 7.361095 6.764455 5.441390 4.592288 3.648921 33 H 7.420955 7.281990 2.761486 4.940040 4.601728 34 H 3.020882 2.591967 4.485393 2.428892 2.780222 35 H 6.241896 2.669730 4.491319 6.024022 6.347776 36 H 3.734618 5.610700 3.030628 3.326957 4.057060 37 H 2.446276 6.588347 8.087909 5.294073 6.157615 38 H 4.433332 8.166260 9.363984 7.229421 8.159341 39 H 6.778410 9.926464 11.065468 9.500546 10.452926 40 H 7.123325 8.915790 8.841432 9.050098 9.981232 41 H 4.919314 6.875350 6.569956 6.601843 7.521221 42 H 5.274633 6.506248 2.259315 3.352478 3.524231 43 H 4.702386 6.971450 3.832246 2.599079 2.703595 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181986 6.620937 6.150783 0.000000 10 N 15.678311 14.237923 13.681767 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410902 12 C 1.322655 2.200078 1.340549 7.194389 14.602497 13 C 3.609829 2.432717 1.452929 4.912322 12.370953 14 C 4.480621 2.871163 2.438413 3.779512 11.382493 15 C 4.923496 3.735778 3.286255 3.585369 10.939902 16 C 5.545485 4.219094 4.204071 3.989403 11.057456 17 C 6.140335 5.177266 5.143622 4.763521 11.238261 18 C 6.414908 5.851359 5.517205 5.014651 11.064681 19 C 5.670245 5.359336 4.752773 4.981037 11.298318 20 C 4.764355 4.266124 3.537183 4.479226 11.388790 21 C 5.778409 4.332116 3.760720 2.408604 9.954176 22 C 7.084286 5.394090 5.047188 1.301525 8.877406 23 C 9.193509 7.256056 7.183719 2.306980 7.768298 24 C 9.300251 7.567237 7.257599 1.376982 6.865846 25 C 10.626949 8.980618 8.586858 2.459326 5.390087 26 C 11.805655 10.039962 9.744850 3.737051 4.831788 27 C 13.039106 11.342129 10.982055 4.876596 3.509242 28 C 13.212414 11.691299 11.193835 5.074558 2.595220 29 C 12.178944 10.804411 10.209454 4.229186 3.510289 30 C 10.852774 9.431020 8.869490 2.845655 4.833025 31 C 14.570681 13.097424 12.564481 6.476490 1.159833 32 H 2.150652 2.100279 3.131274 8.562971 16.160918 33 H 2.150385 3.228120 2.128975 7.341926 14.525075 34 H 5.852835 4.200524 4.460015 4.096935 11.170383 35 H 7.452086 6.933210 6.600124 5.442132 10.772263 36 H 6.027938 4.878731 4.035732 2.571389 9.727514 37 H 10.054196 8.034320 8.076761 3.349824 7.731185 38 H 11.849560 9.953470 9.787621 4.091073 5.633147 39 H 13.949270 12.179290 11.880675 5.839043 3.491192 40 H 12.494382 11.279020 10.588659 4.862107 3.493132 41 H 10.075939 8.806487 8.150509 2.478995 5.649358 42 H 3.933459 3.307650 2.068635 4.962777 12.160877 43 H 4.155119 2.793254 2.085096 5.134223 12.484665 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056599 3.614557 1.517768 0.000000 15 C 4.658310 4.122776 2.692128 1.572101 0.000000 16 C 5.043880 5.040775 3.893798 2.590432 1.479084 17 C 5.771198 5.740993 4.991031 3.827762 2.451106 18 C 6.345628 5.883193 5.310166 4.373756 2.813112 19 C 5.827590 4.972160 4.517281 3.896147 2.435378 20 C 4.883514 3.909800 3.185586 2.686997 1.469433 21 C 5.477261 4.792691 2.598771 1.469024 1.584592 22 C 6.610915 6.176934 3.886066 2.620848 2.680474 23 C 8.506923 8.407932 6.088537 4.794255 4.887762 24 C 8.796817 8.380955 6.046678 4.835978 4.718625 25 C 10.195682 9.652195 7.329805 6.190552 5.946535 26 C 11.283949 10.869288 8.494517 7.334195 7.186335 27 C 12.574853 12.062247 9.703781 8.585245 8.353601 28 C 12.881639 12.172023 9.897542 8.852861 8.474887 29 C 11.949175 11.105966 8.924891 7.939423 7.460858 30 C 10.585371 9.802718 7.597349 6.570185 6.130788 31 C 14.277589 13.508671 11.258745 10.247889 9.829938 32 H 1.080213 3.136532 4.463221 4.873030 5.426493 33 H 3.150503 1.079563 2.876452 4.063520 4.430814 34 H 5.115688 5.456977 4.160557 2.759297 2.219280 35 H 7.404680 6.933268 6.349494 5.375716 3.807096 36 H 5.950306 4.890337 2.756748 2.177707 2.211851 37 H 9.280721 9.331925 7.031404 5.735405 5.865083 38 H 11.217494 10.981429 8.580653 7.388328 7.382914 39 H 13.427812 12.997898 10.609365 9.477107 9.302800 40 H 12.372927 11.386688 9.318690 8.419656 7.841543 41 H 9.908137 8.997564 6.901877 5.948620 5.402214 42 H 4.145739 2.666377 1.086333 2.176648 2.907517 43 H 3.904297 3.175112 1.092950 2.120433 3.562228 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448525 0.000000 19 C 2.775087 2.382840 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639519 3.734480 4.059052 3.642748 2.644889 22 C 3.100376 4.137622 4.645973 4.582742 3.860396 23 C 4.748867 5.594374 6.315843 6.620385 6.126060 24 C 4.818064 5.539043 5.952733 6.136318 5.728109 25 C 6.054314 6.589529 6.809322 7.017329 6.771119 26 C 7.169463 7.705123 8.034744 8.338907 8.098539 27 C 8.358091 8.781987 8.976325 9.282929 9.144504 28 C 8.590105 8.895945 8.862587 9.090481 9.059078 29 C 7.693913 7.959079 7.776894 7.902409 7.901678 30 C 6.385718 6.755809 6.674153 6.776256 6.670650 31 C 9.946699 10.176261 10.057335 10.289220 10.331927 32 H 5.571630 6.224309 6.926051 6.563646 5.725624 33 H 5.521552 6.133466 6.029400 4.941106 3.929295 34 H 1.082038 2.111832 3.397736 3.856982 3.429582 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478728 4.387722 4.375364 3.699583 2.711155 37 H 5.577780 6.368252 7.177156 7.587421 7.136474 38 H 7.268678 7.894764 8.405321 8.762426 8.441840 39 H 9.242509 9.676349 9.941849 10.298912 10.152372 40 H 8.154089 8.316147 7.947327 7.997488 8.091966 41 H 5.794772 6.125688 5.889418 5.866657 5.780941 42 H 4.305707 5.247927 5.271400 4.269422 2.964862 43 H 4.680008 5.878804 6.294716 5.551957 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093611 4.721439 3.029357 2.508523 1.400482 27 C 7.279006 5.973964 4.410656 3.779734 2.421918 28 C 7.450537 6.309412 5.210182 4.270647 2.794868 29 C 6.490750 5.521080 4.950604 3.765181 2.421881 30 C 5.131189 4.136214 3.768394 2.486044 1.399935 31 C 8.828702 7.727473 6.621501 5.706020 4.230254 32 H 6.302772 7.324387 9.050049 9.460070 10.887574 33 H 5.009482 6.461457 8.796817 8.608587 9.784761 34 H 2.960625 3.076411 4.312610 4.685133 6.013829 35 H 4.893735 5.287786 6.708852 6.258294 6.924049 36 H 1.085133 2.128776 4.479196 3.910620 4.947727 37 H 4.931998 3.482963 1.080081 2.211013 2.943518 38 H 6.288635 4.840919 2.738264 2.738074 2.162428 39 H 8.220257 6.865738 5.072241 4.653622 3.404636 40 H 6.951531 6.156799 5.889984 4.632703 3.404676 41 H 4.481558 3.742408 4.034333 2.678142 2.147181 42 H 2.758272 4.153796 6.487364 6.216870 7.367781 43 H 3.078045 4.113089 6.091164 6.147140 7.433745 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918122 13.235192 13.610281 12.727640 11.354139 33 H 11.055599 12.180023 12.174856 11.039741 9.791876 34 H 6.984659 8.246263 8.652085 7.900066 6.573205 35 H 8.102945 8.923413 8.717402 7.641511 6.671412 36 H 6.251251 7.320111 7.320554 6.249413 4.962107 37 H 2.923498 4.253716 5.283558 5.303813 4.304211 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871190 3.392692 2.145006 1.083332 42 H 8.610082 9.730555 9.775255 8.706408 7.439638 43 H 8.502349 9.727581 10.008322 9.124574 7.809125 31 32 33 34 35 31 C 0.000000 32 H 15.019097 0.000000 33 H 13.463561 4.165985 0.000000 34 H 10.040071 5.510444 6.080522 0.000000 35 H 9.822296 7.950810 7.025785 4.190722 0.000000 36 H 8.638305 6.873439 4.873706 3.970078 5.143686 37 H 6.623482 9.745325 9.774918 5.015286 7.510493 38 H 4.583317 11.782593 11.261575 6.924077 8.544026 39 H 2.675138 14.051054 13.152243 9.050255 9.876297 40 H 2.676101 13.192914 11.226360 8.483436 7.734956 41 H 4.596811 10.721486 8.920090 6.136667 5.917803 42 H 11.083031 5.194896 2.573190 4.782275 6.256886 43 H 11.371379 4.811155 3.529804 4.757744 7.318239 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589671 2.280468 0.000000 39 H 8.309995 4.707678 2.454498 0.000000 40 H 6.579921 6.321483 4.956013 4.302101 0.000000 41 H 4.182891 4.775454 4.295504 4.955130 2.476303 42 H 2.492784 7.493912 8.823872 10.686079 8.984359 43 H 3.219978 6.969507 8.507380 10.579523 9.580632 41 42 43 41 H 0.000000 42 H 6.645218 0.000000 43 H 7.209397 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251287 0.0642731 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1505339961 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1164082255 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000011 0.000017 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1806 1313. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2744 1282. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001792 -0.000000274 0.000000134 2 9 -0.000000142 -0.000002549 -0.000000199 3 9 -0.000001404 0.000001087 -0.000000107 4 8 0.000001507 0.000000536 0.000000198 5 1 0.000001735 0.000000646 0.000000220 6 7 0.000000381 0.000001801 0.000000299 7 7 0.000001388 0.000001372 0.000000164 8 7 0.000000535 0.000001844 0.000000263 9 7 0.000000015 0.000000045 -0.000000005 10 7 -0.000001791 -0.000001407 -0.000000251 11 6 0.000001220 0.000001323 0.000000031 12 6 0.000000069 0.000002192 0.000000117 13 6 0.000000516 0.000001927 0.000000234 14 6 0.000000574 0.000000963 0.000000180 15 6 -0.000000192 -0.000000036 0.000000112 16 6 0.000000180 -0.000000983 -0.000000109 17 6 -0.000000551 -0.000001738 -0.000000188 18 6 -0.000001521 -0.000001304 -0.000000323 19 6 -0.000001868 -0.000000699 -0.000000196 20 6 -0.000001132 0.000000349 -0.000000004 21 6 0.000000039 0.000000692 -0.000000071 22 6 0.000000436 0.000000179 0.000000001 23 6 0.000001322 -0.000000690 0.000000139 24 6 0.000000513 -0.000000519 0.000000007 25 6 0.000000027 -0.000000739 -0.000000050 26 6 0.000000535 -0.000000996 0.000000036 27 6 0.000000115 -0.000001288 -0.000000155 28 6 -0.000000932 -0.000000957 -0.000000068 29 6 -0.000001435 -0.000000725 -0.000000239 30 6 -0.000000962 -0.000000395 -0.000000091 31 6 -0.000001345 -0.000001265 -0.000000276 32 1 0.000001732 0.000001044 0.000000233 33 1 -0.000000663 0.000002462 0.000000109 34 1 0.000000905 -0.000001094 0.000000002 35 1 -0.000002014 -0.000002086 -0.000000283 36 1 -0.000000526 0.000001126 0.000000048 37 1 0.000002028 -0.000001050 0.000000104 38 1 0.000001349 -0.000001054 0.000000038 39 1 0.000000523 -0.000001432 -0.000000058 40 1 -0.000002225 -0.000000606 -0.000000243 41 1 -0.000001402 -0.000000276 -0.000000123 42 1 -0.000000272 0.000002164 0.000000137 43 1 0.000000940 0.000002411 0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002549 RMS 0.000001007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000037 Search for a local minimum. Step number 129 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= -1.27D-11 DEPred=-2.37D-11 R= 5.38D-01 Trust test= 5.38D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-1.98123638D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846791D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001953 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56015 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99445 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73731 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86583 -0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94978 -0.00000 0.00000 0.00000 0.00000 1.94978 A9 2.00075 -0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 0.00000 0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88917 -0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 -0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 -0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 -0.00000 0.00000 -0.00000 -0.00000 2.00703 A23 2.00702 -0.00000 0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A26 2.02757 -0.00000 0.00000 0.00000 0.00000 2.02757 A27 2.16568 0.00000 0.00000 -0.00000 -0.00000 2.16568 A28 1.94971 -0.00000 0.00000 -0.00000 -0.00000 1.94970 A29 2.07594 0.00000 0.00000 0.00000 0.00000 2.07594 A30 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A31 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A32 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A33 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A34 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A35 2.07580 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A36 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A37 2.03576 -0.00000 0.00000 -0.00000 -0.00000 2.03575 A38 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A39 2.16897 0.00000 0.00000 0.00000 0.00000 2.16898 A40 2.12817 0.00000 0.00000 0.00000 0.00000 2.12818 A41 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 A42 2.11560 0.00000 0.00000 0.00000 0.00000 2.11561 A43 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A44 2.19279 -0.00000 0.00000 -0.00000 -0.00000 2.19278 A45 2.02782 0.00000 0.00000 0.00000 0.00000 2.02782 A46 2.13211 -0.00000 0.00000 0.00000 0.00000 2.13211 A47 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A48 1.94508 0.00000 0.00000 -0.00000 -0.00000 1.94508 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19564 -0.00000 0.00000 -0.00000 -0.00000 2.19564 A51 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A52 1.93193 -0.00000 0.00000 -0.00000 -0.00000 1.93193 A53 2.10260 0.00000 0.00000 -0.00000 -0.00000 2.10260 A54 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A55 1.99686 0.00000 0.00000 0.00000 0.00000 1.99686 A56 2.07788 0.00000 0.00000 -0.00000 -0.00000 2.07788 A57 2.20841 -0.00000 0.00000 0.00000 0.00000 2.20841 A58 2.11860 -0.00000 0.00000 0.00000 0.00000 2.11860 A59 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A60 2.07686 0.00000 0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A62 2.10217 -0.00000 0.00000 0.00000 0.00000 2.10217 A63 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 -0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A67 2.09649 0.00000 0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 -0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 -0.00000 0.00000 0.00000 0.00000 2.08892 A71 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A72 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09956 A73 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A74 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A75 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A76 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A77 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D2 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D3 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D4 3.12251 0.00000 0.00000 0.00000 0.00000 3.12251 D5 -0.85005 -0.00000 0.00000 -0.00001 -0.00001 -0.85006 D6 1.68446 0.00000 0.00000 -0.00001 -0.00001 1.68446 D7 2.90724 -0.00000 0.00000 -0.00001 -0.00001 2.90723 D8 -0.00806 -0.00000 0.00000 0.00000 0.00000 -0.00806 D9 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D10 0.00716 0.00000 0.00000 -0.00000 -0.00000 0.00716 D11 -3.13134 -0.00000 0.00000 -0.00000 -0.00000 -3.13135 D12 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D13 3.11911 0.00000 0.00000 0.00000 0.00000 3.11911 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13676 0.00000 0.00000 0.00000 0.00000 -3.13676 D16 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D17 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D18 -3.12111 -0.00000 0.00000 -0.00000 -0.00000 -3.12112 D19 0.01754 0.00000 0.00000 -0.00000 -0.00000 0.01753 D20 -0.84123 0.00000 0.00000 0.00001 0.00001 -0.84122 D21 -2.99319 -0.00000 0.00000 0.00001 0.00001 -2.99318 D22 1.21680 0.00000 0.00000 0.00001 0.00001 1.21681 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0.00000 0.00000 -0.22674 D60 -2.56738 -0.00000 0.00000 0.00000 0.00000 -2.56738 D61 2.28238 0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 -0.00000 0.00000 0.00000 0.00000 -0.05827 D63 3.13134 0.00000 0.00000 0.00000 0.00000 3.13135 D64 -0.20466 0.00000 0.00000 0.00000 0.00000 -0.20466 D65 -0.02725 0.00000 0.00000 0.00000 0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 0.00000 0.00000 2.91993 D67 -2.84012 -0.00000 0.00000 0.00000 0.00000 -2.84012 D68 0.47926 0.00000 0.00000 0.00000 0.00000 0.47926 D69 0.49219 -0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47161 0.00000 0.00000 0.00000 0.00000 -2.47161 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 0.00000 -0.00000 -0.00000 2.69418 D73 2.77576 -0.00000 0.00000 -0.00001 -0.00001 2.77575 D74 -0.25339 -0.00000 0.00000 -0.00000 -0.00000 -0.25340 D75 -0.06648 -0.00000 0.00000 -0.00001 -0.00001 -0.06649 D76 3.05891 -0.00000 0.00000 -0.00002 -0.00002 3.05890 D77 1.26684 -0.00000 0.00000 -0.00001 -0.00001 1.26682 D78 -1.89096 -0.00000 0.00000 -0.00002 -0.00002 -1.89097 D79 -2.68234 0.00000 0.00000 -0.00001 -0.00001 -2.68235 D80 0.44306 -0.00000 0.00000 -0.00001 -0.00001 0.44305 D81 0.00812 0.00000 0.00000 0.00000 0.00000 0.00812 D82 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D83 -3.12163 -0.00000 0.00000 -0.00000 -0.00000 -3.12163 D84 0.00998 -0.00000 0.00000 -0.00000 -0.00000 0.00998 D85 -2.95345 -0.00000 0.00000 -0.00002 -0.00002 -2.95347 D86 0.18854 -0.00000 0.00000 -0.00002 -0.00002 0.18853 D87 0.19853 -0.00000 0.00000 -0.00002 -0.00002 0.19852 D88 -2.94266 -0.00000 0.00000 -0.00002 -0.00002 -2.94267 D89 -3.13238 0.00000 0.00000 -0.00000 -0.00000 -3.13238 D90 0.02164 -0.00000 0.00000 -0.00000 -0.00000 0.02164 D91 0.00881 0.00000 0.00000 -0.00000 -0.00000 0.00881 D92 -3.12036 -0.00000 0.00000 -0.00000 -0.00000 -3.12036 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 0.00000 0.00000 0.00000 0.00000 3.12460 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.063250D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702840 5.253446 7.299974 2 9 0 -1.095081 8.018702 3.886582 3 9 0 3.921116 9.708292 4.018112 4 8 0 3.114608 5.637904 4.848990 5 1 0 3.291257 5.419321 3.912303 6 7 0 5.239037 7.464277 0.932090 7 7 0 4.373493 6.037486 2.444586 8 7 0 4.968093 7.082804 3.068166 9 7 0 2.058778 7.509283 8.470584 10 7 0 -0.511637 9.399485 15.388727 11 6 0 4.559913 6.315736 1.166708 12 6 0 5.473119 7.920352 2.151359 13 6 0 4.956311 7.167534 4.518574 14 6 0 3.554940 6.926159 5.049156 15 6 0 2.442617 8.032167 4.944370 16 6 0 1.083247 7.559933 4.602610 17 6 0 0.139076 8.436336 4.210702 18 6 0 0.379404 9.855943 4.369394 19 6 0 1.668159 10.259549 4.336061 20 6 0 2.682268 9.397530 4.456940 21 6 0 3.103850 7.548852 6.300876 22 6 0 2.322993 6.880699 7.361963 23 6 0 1.047544 5.474352 8.868855 24 6 0 1.335540 6.724884 9.341059 25 6 0 0.939869 7.282839 10.648898 26 6 0 0.403814 6.470891 11.656239 27 6 0 0.026632 7.010275 12.875418 28 6 0 0.187914 8.381319 13.106375 29 6 0 0.728961 9.202095 12.110910 30 6 0 1.100566 8.651694 10.894315 31 6 0 -0.198956 8.944580 14.368675 32 1 0 4.193110 5.666421 0.385231 33 1 0 5.989619 8.831740 2.412234 34 1 0 0.852071 6.506178 4.686059 35 1 0 -0.453379 10.488357 4.671754 36 1 0 3.744835 8.323877 6.708292 37 1 0 0.485828 4.683669 9.344113 38 1 0 0.287373 5.404427 11.498555 39 1 0 -0.386192 6.374528 13.650245 40 1 0 0.854473 10.263518 12.292090 41 1 0 1.520054 9.280997 10.118676 42 1 0 5.344793 8.140601 4.805524 43 1 0 5.602129 6.386964 4.928658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208286 0.000000 3 F 5.961294 5.294738 0.000000 4 O 2.854509 4.931116 4.231887 0.000000 5 H 3.745250 5.098765 4.336265 0.977940 0.000000 6 N 7.611992 7.011238 4.036837 4.815698 4.105772 7 N 5.596598 5.992485 4.019384 2.743286 1.925502 8 N 5.649480 6.189328 2.981903 2.948640 2.508291 9 N 2.566286 5.587433 5.303626 4.211031 5.163804 10 N 9.355292 11.599409 12.208012 11.763724 12.728394 11 C 6.848962 6.502059 4.477500 4.013423 3.154574 12 C 6.916330 6.794256 3.014997 4.248453 3.757206 13 C 4.688816 6.143553 2.788825 2.416777 2.489220 14 C 3.360718 4.916088 2.989549 1.376067 1.905918 15 C 3.717181 3.692479 2.419361 2.488607 2.934675 16 C 3.602714 2.338434 3.607019 2.807370 3.151834 17 C 4.703163 1.342615 3.994846 4.134298 4.373519 18 C 5.614513 2.404717 3.562151 5.050069 5.326484 19 C 5.817822 3.585934 2.341109 4.869796 5.122678 20 C 5.120112 4.061383 1.350514 3.804655 4.061236 21 C 2.868783 4.866271 3.246863 2.399960 3.205512 22 C 1.742523 5.005652 4.661612 2.913113 3.869537 23 C 1.714526 5.990626 7.050771 4.523142 5.441018 24 C 2.542846 6.110090 6.627193 4.952301 5.916140 25 C 3.989468 7.100100 7.664071 6.408918 7.374513 26 C 4.706027 8.062876 9.010725 7.374342 8.331367 27 C 6.081259 9.114513 10.044809 8.708763 9.670903 28 C 6.767044 9.315694 9.914342 9.180211 10.145695 29 C 6.299634 8.506887 8.714326 8.433876 9.385729 30 C 4.982982 7.370879 7.506935 7.048776 7.999741 31 C 8.198039 10.560992 11.166576 10.608403 11.573451 32 H 7.361091 6.764441 5.441372 4.592290 3.648922 33 H 7.420961 7.282012 2.761502 4.940046 4.601735 34 H 3.020877 2.591967 4.485391 2.428892 2.780213 35 H 6.241884 2.669732 4.491320 6.024021 6.347770 36 H 3.734619 5.610701 3.030635 3.326957 4.057060 37 H 2.446276 6.588350 8.087913 5.294070 6.157611 38 H 4.433331 8.166256 9.363993 7.229418 8.159336 39 H 6.778409 9.926477 11.065481 9.500543 10.452922 40 H 7.123326 8.915857 8.841453 9.050097 9.981232 41 H 4.919315 6.875414 6.569975 6.601842 7.521221 42 H 5.274635 6.506250 2.259321 3.352478 3.524233 43 H 4.702389 6.971450 3.832248 2.599077 2.703598 6 7 8 9 10 6 N 0.000000 7 N 2.252230 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181991 6.620933 6.150782 0.000000 10 N 15.678318 14.237919 13.681764 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410904 12 C 1.322655 2.200078 1.340549 7.194394 14.602501 13 C 3.609829 2.432717 1.452929 4.912318 12.370945 14 C 4.480624 2.871159 2.438413 3.779511 11.382492 15 C 4.923501 3.735768 3.286254 3.585376 10.939916 16 C 5.545490 4.219080 4.204070 3.989417 11.057482 17 C 6.140342 5.177252 5.143621 4.763536 11.238297 18 C 6.414917 5.851346 5.517205 5.014665 11.064719 19 C 5.670250 5.359322 4.752771 4.981047 11.298347 20 C 4.764358 4.266111 3.537180 4.479236 11.388810 21 C 5.778412 4.332112 3.760720 2.408604 9.954176 22 C 7.084289 5.394086 5.047187 1.301525 8.877406 23 C 9.193511 7.256052 7.183719 2.306980 7.768298 24 C 9.300255 7.567233 7.257598 1.376982 6.865846 25 C 10.626953 8.980614 8.586856 2.459327 5.390087 26 C 11.805659 10.039958 9.744849 3.737053 4.831788 27 C 13.039110 11.342125 10.982054 4.876597 3.509242 28 C 13.212420 11.691295 11.193833 5.074558 2.595220 29 C 12.178950 10.804407 10.209450 4.229185 3.510289 30 C 10.852780 9.431016 8.869486 2.845654 4.833025 31 C 14.570686 13.097420 12.564479 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562970 16.160919 33 H 2.150385 3.228120 2.128975 7.341935 14.525083 34 H 5.852838 4.200511 4.460013 4.096949 11.170409 35 H 7.452096 6.933197 6.600124 5.442143 10.772305 36 H 6.027940 4.878728 4.035733 2.571386 9.727509 37 H 10.054199 8.034316 8.076760 3.349824 7.731185 38 H 11.849563 9.953467 9.787622 4.091076 5.633147 39 H 13.949274 12.179286 11.880674 5.839044 3.491192 40 H 12.494389 11.279016 10.588654 4.862105 3.493132 41 H 10.075945 8.806483 8.150504 2.478992 5.649358 42 H 3.933458 3.307650 2.068635 4.962773 12.160869 43 H 4.155117 2.793259 2.085097 5.134216 12.484649 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056598 3.614561 1.517768 0.000000 15 C 4.658306 4.122785 2.692128 1.572100 0.000000 16 C 5.043873 5.040785 3.893799 2.590433 1.479085 17 C 5.771191 5.741006 4.991032 3.827763 2.451106 18 C 6.345622 5.883207 5.310167 4.373755 2.813112 19 C 5.827581 4.972171 4.517280 3.896144 2.435376 20 C 4.883506 3.909809 3.185585 2.686996 1.469433 21 C 5.477260 4.792696 2.598772 1.469024 1.584591 22 C 6.610914 6.176939 3.886065 2.620847 2.680475 23 C 8.506922 8.407935 6.088535 4.794255 4.887763 24 C 8.796817 8.380959 6.046675 4.835977 4.718631 25 C 10.195682 9.652199 7.329800 6.190552 5.946544 26 C 11.283949 10.869293 8.494516 7.334195 7.186340 27 C 12.574853 12.062252 9.703778 8.585245 8.353608 28 C 12.881640 12.172027 9.897535 8.852860 8.474899 29 C 11.949177 11.105970 8.924881 7.939422 7.460874 30 C 10.585373 9.802722 7.597340 6.570183 6.130804 31 C 14.277591 13.508675 11.258737 10.247888 9.829951 32 H 1.080214 3.136533 4.463221 4.873028 5.426485 33 H 3.150503 1.079563 2.876452 4.063527 4.430830 34 H 5.115681 5.456984 4.160557 2.759298 2.219280 35 H 7.404674 6.933283 6.349494 5.375714 3.807095 36 H 5.950306 4.890341 2.756749 2.177707 2.211851 37 H 9.280719 9.331928 7.031403 5.735405 5.865083 38 H 11.217492 10.981435 8.580656 7.388329 7.382915 39 H 13.427811 12.997903 10.609364 9.477107 9.302805 40 H 12.372930 11.386691 9.318677 8.419655 7.841563 41 H 9.908141 8.997567 6.901864 5.948618 5.402235 42 H 4.145739 2.666378 1.086333 2.176649 2.907518 43 H 3.904300 3.175108 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775085 2.382838 1.350888 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639520 3.734480 4.059051 3.642745 2.644889 22 C 3.100380 4.137626 4.645975 4.582742 3.860398 23 C 4.748870 5.594376 6.315844 6.620385 6.126062 24 C 4.818076 5.539057 5.952745 6.136326 5.728117 25 C 6.054332 6.589552 6.809343 7.017345 6.771131 26 C 7.169472 7.705134 8.034755 8.338915 8.098548 27 C 8.358105 8.782005 8.976342 9.282943 9.144516 28 C 8.590129 8.895977 8.862619 9.090505 9.059095 29 C 7.693945 7.959123 7.776939 7.902442 7.901700 30 C 6.385749 6.755851 6.674195 6.776286 6.670670 31 C 9.946724 10.176296 10.057371 10.289248 10.331946 32 H 5.571618 6.224295 6.926038 6.563632 5.725612 33 H 5.521569 6.133489 6.029426 4.941130 3.929314 34 H 1.082038 2.111832 3.397737 3.856980 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478729 4.387722 4.375362 3.699580 2.711156 37 H 5.577782 6.368253 7.177156 7.587419 7.136476 38 H 7.268677 7.894761 8.405319 8.762425 8.441844 39 H 9.242518 9.676359 9.941860 10.298921 10.152381 40 H 8.154128 8.316202 7.947384 7.997531 8.091992 41 H 5.794812 6.125742 5.889473 5.866698 5.780967 42 H 4.305709 5.247929 5.271403 4.269424 2.964864 43 H 4.680007 5.878804 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093612 4.721440 3.029355 2.508523 1.400482 27 C 7.279007 5.973965 4.410655 3.779734 2.421918 28 C 7.450537 6.309413 5.210182 4.270647 2.794868 29 C 6.490748 5.521079 4.950605 3.765182 2.421881 30 C 5.131188 4.136213 3.768395 2.486044 1.399935 31 C 8.828702 7.727473 6.621501 5.706020 4.230254 32 H 6.302769 7.324385 9.050047 9.460069 10.887573 33 H 5.009491 6.461465 8.796823 8.608594 9.784769 34 H 2.960627 3.076417 4.312616 4.685146 6.013847 35 H 4.893731 5.287784 6.708850 6.258304 6.924069 36 H 1.085133 2.128776 4.479196 3.910619 4.947724 37 H 4.931998 3.482963 1.080081 2.211014 2.943519 38 H 6.288638 4.840921 2.738261 2.738074 2.162428 39 H 8.220259 6.865739 5.072239 4.653622 3.404636 40 H 6.951529 6.156798 5.889985 4.632703 3.404676 41 H 4.481555 3.742407 4.034336 2.678142 2.147181 42 H 2.758273 4.153795 6.487364 6.216867 7.367777 43 H 3.078046 4.113087 6.091162 6.147134 7.433735 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399684 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918120 13.235191 13.610282 12.727643 11.354142 33 H 11.055607 12.180032 12.174864 11.039747 9.791882 34 H 6.984668 8.246276 8.652109 7.900098 6.573236 35 H 8.102953 8.923429 8.717437 7.641561 6.671457 36 H 6.251253 7.320112 7.320550 6.249404 4.962097 37 H 2.923495 4.253714 5.283558 5.303816 4.304214 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392692 2.145006 1.083332 42 H 8.610081 9.730553 9.775248 8.706397 7.439627 43 H 8.502345 9.727574 10.008308 9.124554 7.809106 31 32 33 34 35 31 C 0.000000 32 H 15.019098 0.000000 33 H 13.463569 4.165985 0.000000 34 H 10.040096 5.510432 6.080536 0.000000 35 H 9.822335 7.950799 7.025811 4.190722 0.000000 36 H 8.638300 6.873437 4.873714 3.970081 5.143681 37 H 6.623483 9.745322 9.774924 5.015290 7.510489 38 H 4.583316 11.782589 11.261585 6.924076 8.544019 39 H 2.675138 14.051051 13.152252 9.050263 9.876305 40 H 2.676101 13.192918 11.226365 8.483473 7.735021 41 H 4.596810 10.721490 8.920095 6.136705 5.917865 42 H 11.083023 5.194896 2.573191 4.782276 6.256888 43 H 11.371364 4.811159 3.529797 4.757743 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589677 2.280460 0.000000 39 H 8.309997 4.707675 2.454497 0.000000 40 H 6.579909 6.321486 4.956013 4.302101 0.000000 41 H 4.182876 4.775458 4.295505 4.955130 2.476302 42 H 2.492786 7.493911 8.823877 10.686079 8.984343 43 H 3.219980 6.969504 8.507383 10.579519 9.580608 41 42 43 41 H 0.000000 42 H 6.645202 0.000000 43 H 7.209373 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251283 0.0642729 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1500990203 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1159732601 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000008 -0.000010 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3337 1233. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2155 375. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001654 -0.000000345 0.000000148 2 9 -0.000000087 -0.000002581 -0.000000180 3 9 -0.000001476 0.000001093 0.000000053 4 8 0.000001531 0.000000566 0.000000153 5 1 0.000001765 0.000000629 0.000000206 6 7 0.000000352 0.000001908 0.000000070 7 7 0.000001450 0.000001278 0.000000252 8 7 0.000000589 0.000001740 0.000000171 9 7 -0.000000084 0.000000068 0.000000011 10 7 -0.000001804 -0.000001361 -0.000000190 11 6 0.000001260 0.000001461 0.000000320 12 6 -0.000000072 0.000002062 0.000000142 13 6 0.000000449 0.000001877 0.000000103 14 6 0.000000592 0.000000801 0.000000072 15 6 -0.000000174 0.000000278 -0.000000158 16 6 0.000000075 -0.000000902 -0.000000043 17 6 -0.000000563 -0.000001609 -0.000000147 18 6 -0.000001511 -0.000001642 -0.000000152 19 6 -0.000001599 -0.000000505 -0.000000150 20 6 -0.000001309 0.000000216 -0.000000274 21 6 0.000000118 0.000000633 0.000000165 22 6 0.000000480 0.000000061 0.000000083 23 6 0.000001538 -0.000000680 0.000000020 24 6 0.000000479 -0.000000453 0.000000030 25 6 0.000000047 -0.000000575 -0.000000071 26 6 0.000000586 -0.000000980 0.000000011 27 6 0.000000143 -0.000000973 0.000000026 28 6 -0.000000944 -0.000001076 -0.000000090 29 6 -0.000001560 -0.000000775 -0.000000078 30 6 -0.000001016 -0.000000552 -0.000000130 31 6 -0.000001307 -0.000001370 -0.000000471 32 1 0.000001766 0.000001071 0.000000238 33 1 -0.000000683 0.000002563 0.000000131 34 1 0.000000903 -0.000001173 0.000000016 35 1 -0.000002039 -0.000002024 -0.000000368 36 1 -0.000000503 0.000001162 0.000000041 37 1 0.000001996 -0.000001075 0.000000097 38 1 0.000001406 -0.000001116 0.000000057 39 1 0.000000589 -0.000001430 -0.000000077 40 1 -0.000002286 -0.000000609 -0.000000278 41 1 -0.000001440 -0.000000250 -0.000000172 42 1 -0.000000303 0.000002211 0.000000135 43 1 0.000000990 0.000002378 0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002581 RMS 0.000001013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000067 Search for a local minimum. Step number 130 out of a maximum of 246 All quantities 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= 1.36D-12 DEPred=-7.06D-12 R=-1.93D-01 Trust test=-1.93D-01 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-1.07210566D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006980 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 -0.00000 0.00000 0.00000 0.00000 2.56015 R8 2.49946 0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 -0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 -0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 0.00000 0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77682 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99445 R26 2.54456 0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 -0.00000 0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79148 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 -0.00000 1.55394 A2 1.86583 -0.00000 0.00000 0.00000 0.00000 1.86584 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 -0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94978 -0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 -0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 -0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 0.00000 0.00000 -0.00000 -0.00000 1.90510 A18 1.96091 -0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00703 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 -0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.19278 A45 2.02782 -0.00000 0.00000 0.00000 0.00000 2.02782 A46 2.13211 0.00000 0.00000 -0.00001 -0.00001 2.13210 A47 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A48 1.94508 0.00000 0.00000 0.00000 0.00000 1.94509 A49 1.99223 0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19564 0.00000 0.00000 -0.00000 -0.00000 2.19564 A51 2.09522 -0.00000 0.00000 0.00000 0.00000 2.09522 A52 1.93193 0.00000 0.00000 0.00000 0.00000 1.93193 A53 2.10260 -0.00000 0.00000 0.00000 0.00000 2.10260 A54 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99686 -0.00000 0.00000 0.00000 0.00000 1.99686 A56 2.07788 -0.00000 0.00000 0.00000 0.00000 2.07788 A57 2.20841 0.00000 0.00000 -0.00000 -0.00000 2.20841 A58 2.11860 0.00000 0.00000 -0.00000 -0.00000 2.11860 A59 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 -0.00000 0.00000 0.00000 0.00000 2.07686 A61 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A62 2.10217 0.00000 0.00000 -0.00000 -0.00000 2.10217 A63 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A64 2.08883 0.00000 0.00000 -0.00000 -0.00000 2.08883 A65 2.09943 -0.00000 0.00000 0.00000 0.00000 2.09943 A66 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A67 2.09649 0.00000 0.00000 0.00000 0.00000 2.09649 A68 2.09259 0.00000 0.00000 -0.00000 -0.00000 2.09259 A69 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A70 2.08892 0.00000 0.00000 -0.00000 -0.00000 2.08892 A71 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A72 2.09956 -0.00000 0.00000 0.00000 0.00000 2.09956 A73 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A74 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A75 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A76 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 A77 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D2 3.13356 -0.00000 0.00000 -0.00001 -0.00001 3.13355 D3 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00838 D4 3.12251 0.00000 0.00000 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1.21678 D23 2.27334 -0.00000 0.00000 -0.00003 -0.00003 2.27331 D24 0.12138 -0.00000 0.00000 -0.00003 -0.00003 0.12135 D25 -1.95182 -0.00000 0.00000 -0.00003 -0.00003 -1.95185 D26 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00409 D27 -3.13129 0.00000 0.00000 0.00000 0.00000 -3.13128 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D30 1.17320 0.00000 0.00000 -0.00001 -0.00001 1.17319 D31 -1.31925 -0.00000 0.00000 -0.00001 -0.00001 -1.31926 D32 -2.62472 0.00000 0.00000 -0.00001 -0.00001 -2.62473 D33 -3.00036 -0.00000 0.00000 -0.00001 -0.00001 -3.00037 D34 0.79038 -0.00000 0.00000 -0.00001 -0.00001 0.79037 D35 -0.51510 0.00000 0.00000 -0.00001 -0.00001 -0.51510 D36 -0.90243 -0.00000 0.00000 -0.00001 -0.00001 -0.90243 D37 2.88831 -0.00000 0.00000 -0.00001 -0.00001 2.88830 D38 1.58283 0.00000 0.00000 -0.00001 -0.00001 1.58283 D39 -0.03396 0.00000 0.00000 0.00001 0.00001 -0.03395 D40 -2.58420 -0.00000 0.00000 0.00000 0.00000 -2.58419 D41 2.44758 -0.00000 0.00000 0.00001 0.00001 2.44759 D42 -0.10266 -0.00000 0.00000 0.00000 0.00000 -0.10265 D43 0.07934 0.00000 0.00000 -0.00001 -0.00001 0.07933 D44 2.67346 0.00000 0.00000 -0.00000 -0.00000 2.67346 D45 -2.39485 -0.00000 0.00000 -0.00001 -0.00001 -2.39486 D46 0.19927 -0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89189 -0.00000 0.00000 0.00000 0.00000 -2.89189 D48 0.26651 0.00000 0.00000 0.00000 0.00000 0.26652 D49 -0.27040 0.00000 0.00000 0.00000 0.00000 -0.27040 D50 2.88800 0.00000 0.00000 0.00001 0.00001 2.88801 D51 2.28729 -0.00000 0.00000 0.00000 0.00000 2.28730 D52 -0.83749 -0.00000 0.00000 0.00001 0.00001 -0.83748 D53 0.05086 -0.00000 0.00000 -0.00001 -0.00001 0.05085 D54 3.08344 0.00000 0.00000 -0.00000 -0.00000 3.08344 D55 -2.52204 -0.00000 0.00000 -0.00001 -0.00001 -2.52205 D56 0.51054 0.00000 0.00000 -0.00001 -0.00001 0.51053 D57 1.21009 -0.00000 0.00000 -0.00001 -0.00001 1.21008 D58 -2.04052 0.00000 0.00000 -0.00000 -0.00000 -2.04052 D59 -0.22674 0.00000 0.00000 -0.00000 -0.00000 -0.22674 D60 -2.56738 0.00000 0.00000 0.00000 0.00000 -2.56738 D61 2.28238 0.00000 0.00000 -0.00000 -0.00000 2.28237 D62 -0.05827 0.00000 0.00000 -0.00000 -0.00000 -0.05827 D63 3.13135 0.00000 0.00000 0.00000 0.00000 3.13135 D64 -0.20466 0.00000 0.00000 -0.00000 -0.00000 -0.20466 D65 -0.02725 -0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 0.00000 0.00000 -0.00000 -0.00000 -2.84013 D68 0.47926 -0.00000 0.00000 -0.00001 -0.00001 0.47926 D69 0.49219 0.00000 0.00000 -0.00000 -0.00000 0.49219 D70 -2.47161 -0.00000 0.00000 -0.00001 -0.00001 -2.47161 D71 -0.25770 -0.00000 0.00000 0.00000 0.00000 -0.25770 D72 2.69418 0.00000 0.00000 0.00001 0.00001 2.69418 D73 2.77575 0.00000 0.00000 0.00001 0.00001 2.77576 D74 -0.25340 -0.00000 0.00000 0.00000 0.00000 -0.25339 D75 -0.06649 0.00000 0.00000 0.00006 0.00006 -0.06644 D76 3.05890 0.00000 0.00000 0.00006 0.00006 3.05895 D77 1.26682 0.00000 0.00000 0.00006 0.00006 1.26688 D78 -1.89097 0.00000 0.00000 0.00005 0.00005 -1.89092 D79 -2.68235 0.00000 0.00000 0.00005 0.00005 -2.68230 D80 0.44305 0.00000 0.00000 0.00005 0.00005 0.44309 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13973 D83 -3.12163 0.00000 0.00000 0.00001 0.00001 -3.12163 D84 0.00998 0.00000 0.00000 0.00000 0.00000 0.00999 D85 -2.95347 0.00000 0.00000 0.00006 0.00006 -2.95341 D86 0.18853 0.00000 0.00000 0.00006 0.00006 0.18858 D87 0.19852 0.00000 0.00000 0.00006 0.00006 0.19857 D88 -2.94267 0.00000 0.00000 0.00006 0.00006 -2.94261 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13238 D90 0.02164 0.00000 0.00000 0.00001 0.00001 0.02164 D91 0.00881 -0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12036 0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12460 0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000364 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-6.012896D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702906 5.253411 7.299994 2 9 0 -1.095072 8.018786 3.886685 3 9 0 3.921162 9.708286 4.018143 4 8 0 3.114594 5.637898 4.848968 5 1 0 3.291242 5.419316 3.912281 6 7 0 5.238971 7.464277 0.932058 7 7 0 4.373479 6.037461 2.444560 8 7 0 4.968077 7.082783 3.068137 9 7 0 2.058800 7.509268 8.470581 10 7 0 -0.511744 9.399514 15.388665 11 6 0 4.559868 6.315724 1.166682 12 6 0 5.473071 7.920345 2.151327 13 6 0 4.956318 7.167501 4.518546 14 6 0 3.554952 6.926140 5.049147 15 6 0 2.442647 8.032174 4.944397 16 6 0 1.083262 7.559969 4.602662 17 6 0 0.139099 8.436393 4.210782 18 6 0 0.379458 9.855993 4.369483 19 6 0 1.668219 10.259579 4.336129 20 6 0 2.682313 9.397537 4.456981 21 6 0 3.103896 7.548824 6.300884 22 6 0 2.323035 6.880674 7.361971 23 6 0 1.047596 5.474325 8.868868 24 6 0 1.335567 6.724868 9.341059 25 6 0 0.939870 7.282832 10.648886 26 6 0 0.403881 6.470876 11.656255 27 6 0 0.026671 7.010269 12.875422 28 6 0 0.187859 8.381331 13.106337 29 6 0 0.728841 9.202116 12.110845 30 6 0 1.100475 8.651706 10.894262 31 6 0 -0.199040 8.944601 14.368624 32 1 0 4.193059 5.666410 0.385206 33 1 0 5.989563 8.831739 2.412199 34 1 0 0.852068 6.506217 4.686107 35 1 0 -0.453309 10.488420 4.671860 36 1 0 3.744904 8.323830 6.708300 37 1 0 0.485884 4.683641 9.344129 38 1 0 0.287516 5.404399 11.498602 39 1 0 -0.386101 6.374516 13.650271 40 1 0 0.854280 10.263553 12.291992 41 1 0 1.519914 9.281015 10.118602 42 1 0 5.344818 8.140560 4.805499 43 1 0 5.602133 6.386918 4.928613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208326 0.000000 3 F 5.961302 5.294743 0.000000 4 O 2.854508 4.931116 4.231889 0.000000 5 H 3.745255 5.098789 4.336274 0.977940 0.000000 6 N 7.611984 7.011234 4.036845 4.815686 4.105758 7 N 5.596600 5.992530 4.019416 2.743286 1.925499 8 N 5.649474 6.189338 2.981914 2.948636 2.508282 9 N 2.566286 5.587363 5.303610 4.211034 5.163808 10 N 9.355290 11.599234 12.207980 11.763728 12.728397 11 C 6.848961 6.502091 4.477527 4.013415 3.154564 12 C 6.916318 6.794238 3.014989 4.248442 3.757192 13 C 4.688804 6.143555 2.788825 2.416778 2.489215 14 C 3.360715 4.916088 2.989551 1.376066 1.905920 15 C 3.717200 3.692478 2.419360 2.488609 2.934690 16 C 3.602744 2.338434 3.607022 2.807371 3.151856 17 C 4.703200 1.342615 3.994849 4.134298 4.373541 18 C 5.614550 2.404717 3.562152 5.050070 5.326502 19 C 5.817853 3.585936 2.341109 4.869799 5.122695 20 C 5.120131 4.061383 1.350515 3.804657 4.061249 21 C 2.868783 4.866267 3.246861 2.399961 3.205515 22 C 1.742523 5.005633 4.661608 2.913115 3.869542 23 C 1.714526 5.990614 7.050769 4.523143 5.441022 24 C 2.542846 6.110027 6.627180 4.952304 5.916144 25 C 3.989467 7.099999 7.664051 6.408922 7.374516 26 C 4.706028 8.062822 9.010707 7.374345 8.331372 27 C 6.081259 9.114428 10.044787 8.708767 9.670907 28 C 6.767043 9.315543 9.914315 9.180214 10.145698 29 C 6.299632 8.506688 8.714296 8.433879 9.385730 30 C 4.982980 7.370695 7.506907 7.048779 7.999741 31 C 8.198037 10.560827 11.166546 10.608407 11.573453 32 H 7.361095 6.764492 5.441407 4.592284 3.648916 33 H 7.420943 7.281968 2.761462 4.940032 4.601719 34 H 3.020903 2.591968 4.485394 2.428894 2.780239 35 H 6.241928 2.669729 4.491319 6.024024 6.347790 36 H 3.734612 5.610698 3.030633 3.326957 4.057061 37 H 2.446277 6.588347 8.087912 5.294071 6.157615 38 H 4.433333 8.166263 9.363979 7.229420 8.159342 39 H 6.778410 9.926423 11.065461 9.500547 10.452928 40 H 7.123323 8.915613 8.841418 9.050100 9.981231 41 H 4.919312 6.875185 6.569943 6.601844 7.521219 42 H 5.274624 6.506245 2.259312 3.352478 3.524228 43 H 4.702367 6.971453 3.832245 2.599082 2.703591 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181983 6.620943 6.150788 0.000000 10 N 15.678309 14.237930 13.681780 7.618439 0.000000 11 C 1.354771 1.321040 2.090585 7.811968 15.410900 12 C 1.322655 2.200078 1.340549 7.194388 14.602503 13 C 3.609829 2.432716 1.452929 4.912332 12.370978 14 C 4.480618 2.871169 2.438414 3.779513 11.382496 15 C 4.923495 3.735796 3.286258 3.585351 10.939871 16 C 5.545486 4.219118 4.204077 3.989367 11.057389 17 C 6.140336 5.177294 5.143629 4.763476 11.238162 18 C 6.414910 5.851386 5.517212 5.014610 11.064583 19 C 5.670246 5.359360 4.752779 4.981010 11.298252 20 C 4.764355 4.266144 3.537187 4.479209 11.388754 21 C 5.778407 4.332123 3.760720 2.408605 9.954179 22 C 7.084283 5.394095 5.047188 1.301525 8.877406 23 C 9.193502 7.256055 7.183716 2.306980 7.768295 24 C 9.300246 7.567240 7.257601 1.376982 6.865846 25 C 10.626944 8.980622 8.586864 2.459327 5.390087 26 C 11.805649 10.039964 9.744849 3.737049 4.831788 27 C 13.039100 11.342132 10.982058 4.876594 3.509241 28 C 13.212410 11.691305 11.193845 5.074558 2.595220 29 C 12.178942 10.804419 10.209469 4.229189 3.510289 30 C 10.852771 9.431028 8.869504 2.845659 4.833025 31 C 14.570677 13.097431 12.564493 6.476491 1.159833 32 H 2.150652 2.100278 3.131275 8.562971 16.160910 33 H 2.150385 3.228120 2.128975 7.341923 14.525083 34 H 5.852836 4.200547 4.460021 4.096896 11.170314 35 H 7.452088 6.933237 6.600130 5.442088 10.772142 36 H 6.027939 4.878736 4.035733 2.571399 9.727532 37 H 10.054189 8.034318 8.076758 3.349824 7.731179 38 H 11.849551 9.953468 9.787613 4.091067 5.633147 39 H 13.949263 12.179292 11.880674 5.839040 3.491191 40 H 12.494382 11.279030 10.588680 4.862112 3.493132 41 H 10.075937 8.806497 8.150528 2.479003 5.649358 42 H 3.933460 3.307651 2.068636 4.962789 12.160909 43 H 4.155122 2.793247 2.085096 5.134240 12.484708 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481047 2.537230 0.000000 14 C 4.056600 3.614553 1.517768 0.000000 15 C 4.658321 4.122768 2.692128 1.572102 0.000000 16 C 5.043897 5.040768 3.893799 2.590432 1.479084 17 C 5.771220 5.740986 4.991032 3.827763 2.451106 18 C 6.345650 5.883184 5.310166 4.373756 2.813111 19 C 5.827609 4.972150 4.517281 3.896148 2.435378 20 C 4.883529 3.909792 3.185585 2.686999 1.469432 21 C 5.477264 4.792686 2.598770 1.469024 1.584592 22 C 6.610915 6.176930 3.886067 2.620847 2.680470 23 C 8.506919 8.407925 6.088535 4.794253 4.887763 24 C 8.796815 8.380952 6.046685 4.835978 4.718613 25 C 10.195680 9.652194 7.329818 6.190554 5.946515 26 C 11.283947 10.869283 8.494520 7.334193 7.186324 27 C 12.574851 12.062244 9.703789 8.585244 8.353585 28 C 12.881637 12.172026 9.897562 8.852864 8.474859 29 C 11.949173 11.105974 8.924922 7.939429 7.460822 30 C 10.585369 9.802724 7.597378 6.570190 6.130753 31 C 14.277587 13.508675 11.258768 10.247892 9.829908 32 H 1.080213 3.136532 4.463220 4.873033 5.426509 33 H 3.150503 1.079563 2.876453 4.063513 4.430795 34 H 5.115704 5.456972 4.160558 2.759296 2.219280 35 H 7.404702 6.933259 6.349494 5.375717 3.807096 36 H 5.950311 4.890335 2.756746 2.177707 2.211852 37 H 9.280716 9.331918 7.031401 5.735403 5.865086 38 H 11.217490 10.981417 8.580643 7.388322 7.382912 39 H 13.427809 12.997892 10.609367 9.477105 9.302789 40 H 12.372925 11.386701 9.318730 8.419665 7.841500 41 H 9.908135 8.997575 6.901916 5.948629 5.402170 42 H 4.145740 2.666378 1.086333 2.176649 2.907513 43 H 3.904294 3.175118 1.092950 2.120434 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448524 0.000000 19 C 2.775088 2.382840 1.350889 0.000000 20 C 2.440255 2.729899 2.349677 1.336454 0.000000 21 C 2.639516 3.734478 4.059052 3.642749 2.644891 22 C 3.100365 4.137611 4.645966 4.582739 3.860395 23 C 4.748862 5.594370 6.315844 6.620389 6.126062 24 C 4.818034 5.539006 5.952701 6.136298 5.728097 25 C 6.054270 6.589470 6.809267 7.017293 6.771098 26 C 7.169439 7.705091 8.034716 8.338888 8.098527 27 C 8.358057 8.781939 8.976280 9.282899 9.144486 28 C 8.590045 8.895859 8.862503 9.090425 9.059047 29 C 7.693833 7.958965 7.776780 7.902332 7.901637 30 C 6.385642 6.755702 6.674048 6.776186 6.670612 31 C 9.946634 10.176167 10.057242 10.289158 10.331893 32 H 5.571654 6.224341 6.926082 6.563674 5.725645 33 H 5.521532 6.133443 6.029373 4.941078 3.929270 34 H 1.082038 2.111833 3.397736 3.856983 3.429582 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478726 4.387721 4.375365 3.699586 2.711159 37 H 5.577780 6.368254 7.177162 7.587428 7.136479 38 H 7.268678 7.894767 8.405325 8.762427 8.441838 39 H 9.242486 9.676318 9.941820 10.298892 10.152359 40 H 8.153993 8.316006 7.947183 7.997391 8.091915 41 H 5.794675 6.125551 5.889279 5.866564 5.780891 42 H 4.305704 5.247924 5.271396 4.269418 2.964859 43 H 4.680009 5.878806 6.294715 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864040 3.588688 2.539836 1.475911 0.000000 26 C 6.093608 4.721436 3.029358 2.508522 1.400482 27 C 7.279005 5.973962 4.410656 3.779734 2.421918 28 C 7.450539 6.309412 5.210180 4.270647 2.794868 29 C 6.490756 5.521082 4.950601 3.765181 2.421881 30 C 5.131196 4.136216 3.768390 2.486044 1.399935 31 C 8.828704 7.727473 6.621498 5.706019 4.230254 32 H 6.302777 7.324389 9.050047 9.460068 10.887570 33 H 5.009472 6.461449 8.796808 8.608582 9.784760 34 H 2.960619 3.076396 4.312600 4.685099 6.013782 35 H 4.893736 5.287779 6.708855 6.258259 6.923985 36 H 1.085133 2.128778 4.479196 3.910627 4.947737 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288627 4.840913 2.738269 2.738073 2.162428 39 H 8.220254 6.865736 5.072243 4.653622 3.404636 40 H 6.951540 6.156803 5.889979 4.632703 3.404676 41 H 4.481569 3.742412 4.034329 2.678142 2.147181 42 H 2.758270 4.153798 6.487364 6.216879 7.367797 43 H 3.078041 4.113090 6.091161 6.147152 7.433766 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918120 13.235189 13.610275 12.727632 11.354132 33 H 11.055591 12.180019 12.174860 11.039751 9.791884 34 H 6.984632 8.246225 8.652023 7.899987 6.573128 35 H 8.102913 8.923359 8.717300 7.641370 6.671285 36 H 6.251250 7.320115 7.320570 6.249440 4.962135 37 H 2.923501 4.253716 5.283553 5.303806 4.304204 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392692 2.145007 1.083332 42 H 8.610085 9.730565 9.775280 8.706447 7.439674 43 H 8.502355 9.727596 10.008357 9.124624 7.809171 31 32 33 34 35 31 C 0.000000 32 H 15.019089 0.000000 33 H 13.463568 4.165985 0.000000 34 H 10.040004 5.510467 6.080507 0.000000 35 H 9.822182 7.950843 7.025757 4.190722 0.000000 36 H 8.638322 6.873445 4.873700 3.970074 5.143688 37 H 6.623477 9.745321 9.774910 5.015281 7.510502 38 H 4.583317 11.782592 11.261560 6.924075 8.544033 39 H 2.675138 14.051052 13.152235 9.050229 9.876263 40 H 2.676101 13.192904 11.226377 8.483341 7.734776 41 H 4.596811 10.721477 8.920104 6.136573 5.917637 42 H 11.083060 5.194897 2.573190 4.782273 6.256882 43 H 11.371419 4.811150 3.529814 4.757747 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589659 2.280482 0.000000 39 H 8.309993 4.707682 2.454499 0.000000 40 H 6.579958 6.321474 4.956013 4.302101 0.000000 41 H 4.182934 4.775445 4.295504 4.955130 2.476303 42 H 2.492783 7.493911 8.823860 10.686081 8.984409 43 H 3.219972 6.969501 8.507365 10.579528 9.580697 41 42 43 41 H 0.000000 42 H 6.645268 0.000000 43 H 7.209459 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251302 0.0642734 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1515125742 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1173867819 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000018 0.000028 -0.000016 Rot= 1.000000 -0.000001 0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2355 1846. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1955 1832. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 5 cycles NFock= 5 Conv=0.28D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001804 -0.000000209 0.000000112 2 9 -0.000000188 -0.000002584 -0.000000209 3 9 -0.000001538 0.000001025 -0.000000095 4 8 0.000001449 0.000000419 0.000000297 5 1 0.000001706 0.000000713 0.000000165 6 7 0.000000292 0.000001723 0.000000327 7 7 0.000001397 0.000001369 0.000000200 8 7 0.000000451 0.000001804 0.000000210 9 7 0.000000085 0.000000010 0.000000042 10 7 -0.000001756 -0.000001435 -0.000000324 11 6 0.000001255 0.000001408 -0.000000076 12 6 0.000000193 0.000002192 0.000000182 13 6 0.000000469 0.000001836 0.000000276 14 6 0.000000902 0.000001348 0.000000188 15 6 -0.000000398 -0.000000360 0.000000052 16 6 0.000000226 -0.000001015 -0.000000106 17 6 -0.000000478 -0.000001585 -0.000000176 18 6 -0.000001579 -0.000001430 -0.000000371 19 6 -0.000001991 -0.000000632 -0.000000223 20 6 -0.000000794 0.000000443 0.000000082 21 6 -0.000000215 0.000000693 0.000000012 22 6 0.000000540 0.000000118 -0.000000044 23 6 0.000001278 -0.000000692 0.000000167 24 6 0.000000548 -0.000000465 -0.000000015 25 6 0.000000012 -0.000000729 -0.000000052 26 6 0.000000537 -0.000000987 0.000000046 27 6 0.000000101 -0.000001390 -0.000000222 28 6 -0.000000897 -0.000000963 -0.000000119 29 6 -0.000001378 -0.000000718 -0.000000301 30 6 -0.000000964 -0.000000387 -0.000000113 31 6 -0.000001435 -0.000001176 -0.000000066 32 1 0.000001734 0.000001048 0.000000238 33 1 -0.000000656 0.000002462 0.000000086 34 1 0.000000911 -0.000001077 -0.000000008 35 1 -0.000001994 -0.000002077 -0.000000270 36 1 -0.000000566 0.000001148 -0.000000012 37 1 0.000002021 -0.000001077 0.000000103 38 1 0.000001341 -0.000001055 0.000000032 39 1 0.000000508 -0.000001440 -0.000000040 40 1 -0.000002218 -0.000000582 -0.000000231 41 1 -0.000001392 -0.000000277 -0.000000105 42 1 -0.000000268 0.000002165 0.000000137 43 1 0.000000946 0.000002418 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002584 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000062 Search for a local minimum. Step number 131 out of a maximum of 246 All quantities 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= 8.64D-12 DEPred=-6.01D-11 R=-1.44D-01 Trust test=-1.44D-01 RLast= 1.98D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-6.87326029D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.56446 0.43554 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 -0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 -0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56015 -0.00000 -0.00000 -0.00000 -0.00000 2.56015 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 0.00000 -0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 -0.00000 0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 -0.00000 -0.00000 0.00000 -0.00000 2.19177 R16 2.04131 0.00000 0.00000 -0.00000 0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 -0.00000 0.00000 -0.00000 2.86817 R19 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 -0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77682 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99445 -0.00000 -0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 0.00000 -0.00000 0.00000 -0.00000 2.54457 R27 2.04476 -0.00000 -0.00000 0.00000 -0.00000 2.04476 R28 2.73731 -0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 -0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 -0.00000 0.00000 -0.00000 2.05702 R31 2.52553 0.00000 -0.00000 -0.00000 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-0.00000 0.00088 D110 3.14142 0.00000 -0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 0.00000 -0.00000 0.00155 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 0.000028 0.000004 NO Predicted change in Energy=-2.878097D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702880 5.253426 7.299986 2 9 0 -1.095076 8.018751 3.886643 3 9 0 3.921143 9.708288 4.018127 4 8 0 3.114600 5.637901 4.848978 5 1 0 3.291247 5.419318 3.912291 6 7 0 5.238999 7.464277 0.932071 7 7 0 4.373482 6.037473 2.444570 8 7 0 4.968083 7.082791 3.068149 9 7 0 2.058791 7.509275 8.470583 10 7 0 -0.511703 9.399502 15.388690 11 6 0 4.559884 6.315730 1.166692 12 6 0 5.473093 7.920347 2.151340 13 6 0 4.956316 7.167514 4.518557 14 6 0 3.554948 6.926148 5.049151 15 6 0 2.442635 8.032171 4.944386 16 6 0 1.083256 7.559954 4.602640 17 6 0 0.139090 8.436369 4.210749 18 6 0 0.379436 9.855972 4.369447 19 6 0 1.668194 10.259566 4.336101 20 6 0 2.682295 9.397534 4.456963 21 6 0 3.103877 7.548837 6.300881 22 6 0 2.323018 6.880685 7.361968 23 6 0 1.047576 5.474336 8.868863 24 6 0 1.335557 6.724875 9.341059 25 6 0 0.939870 7.282835 10.648891 26 6 0 0.403854 6.470882 11.656249 27 6 0 0.026655 7.010271 12.875420 28 6 0 0.187881 8.381326 13.106353 29 6 0 0.728889 9.202107 12.110872 30 6 0 1.100512 8.651701 10.894284 31 6 0 -0.199008 8.944592 14.368645 32 1 0 4.193075 5.666417 0.385216 33 1 0 5.989591 8.831736 2.412213 34 1 0 0.852070 6.506200 4.686087 35 1 0 -0.453337 10.488394 4.671818 36 1 0 3.744875 8.323851 6.708297 37 1 0 0.485863 4.683652 9.344123 38 1 0 0.287458 5.404411 11.498583 39 1 0 -0.386138 6.374521 13.650260 40 1 0 0.854358 10.263539 12.292033 41 1 0 1.519971 9.281008 10.118633 42 1 0 5.344808 8.140577 4.805509 43 1 0 5.602131 6.386936 4.928631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208310 0.000000 3 F 5.961299 5.294740 0.000000 4 O 2.854507 4.931116 4.231888 0.000000 5 H 3.745251 5.098777 4.336269 0.977940 0.000000 6 N 7.611987 7.011237 4.036839 4.815691 4.105764 7 N 5.596597 5.992508 4.019399 2.743286 1.925500 8 N 5.649476 6.189334 2.981908 2.948638 2.508286 9 N 2.566286 5.587392 5.303619 4.211032 5.163806 10 N 9.355290 11.599305 12.207997 11.763726 12.728395 11 C 6.848960 6.502075 4.477512 4.013419 3.154569 12 C 6.916323 6.794248 3.014992 4.248447 3.757199 13 C 4.688808 6.143554 2.788825 2.416777 2.489217 14 C 3.360716 4.916088 2.989550 1.376066 1.905919 15 C 3.717192 3.692479 2.419361 2.488608 2.934682 16 C 3.602732 2.338434 3.607020 2.807371 3.151845 17 C 4.703185 1.342615 3.994847 4.134298 4.373530 18 C 5.614535 2.404717 3.562152 5.050069 5.326493 19 C 5.817840 3.585935 2.341109 4.869797 5.122686 20 C 5.120123 4.061383 1.350515 3.804656 4.061242 21 C 2.868783 4.866269 3.246863 2.399961 3.205513 22 C 1.742523 5.005641 4.661611 2.913114 3.869539 23 C 1.714526 5.990619 7.050771 4.523142 5.441019 24 C 2.542846 6.110053 6.627187 4.952302 5.916141 25 C 3.989468 7.100040 7.664062 6.408919 7.374514 26 C 4.706027 8.062844 9.010717 7.374343 8.331369 27 C 6.081259 9.114463 10.044799 8.708765 9.670904 28 C 6.767043 9.315605 9.914329 9.180212 10.145696 29 C 6.299632 8.506769 8.714311 8.433877 9.385729 30 C 4.982981 7.370771 7.506921 7.048778 7.999740 31 C 8.198038 10.560894 11.166561 10.608405 11.573451 32 H 7.361092 6.764467 5.441388 4.592287 3.648919 33 H 7.420951 7.281991 2.761481 4.940039 4.601727 34 H 3.020893 2.591967 4.485392 2.428893 2.780226 35 H 6.241909 2.669731 4.491319 6.024022 6.347780 36 H 3.734615 5.610699 3.030635 3.326957 4.057060 37 H 2.446276 6.588349 8.087913 5.294070 6.157612 38 H 4.433332 8.166260 9.363986 7.229418 8.159338 39 H 6.778409 9.926445 11.065472 9.500544 10.452924 40 H 7.123324 8.915713 8.841436 9.050098 9.981231 41 H 4.919313 6.875279 6.569959 6.601843 7.521220 42 H 5.274628 6.506248 2.259317 3.352478 3.524231 43 H 4.702375 6.971452 3.832247 2.599079 2.703594 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181987 6.620938 6.150785 0.000000 10 N 15.678313 14.237925 13.681774 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410901 12 C 1.322655 2.200078 1.340549 7.194391 14.602504 13 C 3.609829 2.432717 1.452929 4.912326 12.370965 14 C 4.480621 2.871164 2.438414 3.779512 11.382495 15 C 4.923497 3.735782 3.286255 3.585362 10.939890 16 C 5.545488 4.219099 4.204073 3.989388 11.057427 17 C 6.140339 5.177274 5.143626 4.763501 11.238217 18 C 6.414913 5.851366 5.517209 5.014633 11.064638 19 C 5.670248 5.359341 4.752775 4.981025 11.298292 20 C 4.764356 4.266128 3.537184 4.479221 11.388778 21 C 5.778409 4.332117 3.760720 2.408605 9.954178 22 C 7.084285 5.394090 5.047188 1.301525 8.877407 23 C 9.193506 7.256053 7.183717 2.306980 7.768296 24 C 9.300250 7.567236 7.257600 1.376982 6.865846 25 C 10.626948 8.980618 8.586861 2.459327 5.390087 26 C 11.805653 10.039960 9.744849 3.737050 4.831788 27 C 13.039105 11.342128 10.982056 4.876595 3.509241 28 C 13.212415 11.691300 11.193840 5.074558 2.595220 29 C 12.178946 10.804413 10.209462 4.229188 3.510289 30 C 10.852776 9.431022 8.869497 2.845657 4.833025 31 C 14.570682 13.097425 12.564487 6.476491 1.159833 32 H 2.150652 2.100278 3.131275 8.562969 16.160913 33 H 2.150385 3.228120 2.128975 7.341929 14.525086 34 H 5.852836 4.200529 4.460017 4.096919 11.170353 35 H 7.452092 6.933217 6.600127 5.442109 10.772207 36 H 6.027940 4.878732 4.035733 2.571393 9.727523 37 H 10.054193 8.034316 8.076758 3.349824 7.731181 38 H 11.849556 9.953466 9.787616 4.091071 5.633147 39 H 13.949268 12.179288 11.880674 5.839042 3.491191 40 H 12.494386 11.279024 10.588670 4.862110 3.493132 41 H 10.075942 8.806490 8.150519 2.478999 5.649358 42 H 3.933459 3.307651 2.068636 4.962783 12.160894 43 H 4.155120 2.793253 2.085096 5.134231 12.484685 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056599 3.614557 1.517768 0.000000 15 C 4.658313 4.122776 2.692128 1.572101 0.000000 16 C 5.043885 5.040776 3.893799 2.590433 1.479085 17 C 5.771205 5.740996 4.991032 3.827763 2.451106 18 C 6.345636 5.883195 5.310167 4.373756 2.813112 19 C 5.827595 4.972161 4.517280 3.896146 2.435377 20 C 4.883517 3.909800 3.185585 2.686997 1.469433 21 C 5.477262 4.792691 2.598771 1.469024 1.584592 22 C 6.610914 6.176934 3.886066 2.620847 2.680472 23 C 8.506920 8.407930 6.088535 4.794253 4.887763 24 C 8.796815 8.380956 6.046681 4.835978 4.718621 25 C 10.195680 9.652197 7.329811 6.190553 5.946527 26 C 11.283947 10.869288 8.494518 7.334194 7.186331 27 C 12.574851 12.062248 9.703785 8.585244 8.353595 28 C 12.881638 12.172028 9.897552 8.852862 8.474876 29 C 11.949174 11.105974 8.924906 7.939427 7.460844 30 C 10.585370 9.802725 7.597363 6.570187 6.130775 31 C 14.277588 13.508677 11.258756 10.247890 9.829926 32 H 1.080213 3.136533 4.463221 4.873030 5.426496 33 H 3.150503 1.079563 2.876452 4.063520 4.430812 34 H 5.115692 5.456978 4.160557 2.759297 2.219280 35 H 7.404688 6.933271 6.349494 5.375715 3.807096 36 H 5.950308 4.890338 2.756748 2.177707 2.211852 37 H 9.280717 9.331923 7.031401 5.735403 5.865085 38 H 11.217490 10.981425 8.580648 7.388325 7.382913 39 H 13.427809 12.997897 10.609366 9.477105 9.302796 40 H 12.372927 11.386699 9.318709 8.419661 7.841527 41 H 9.908137 8.997573 6.901896 5.948625 5.402197 42 H 4.145740 2.666378 1.086333 2.176649 2.907516 43 H 3.904297 3.175113 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336453 0.000000 21 C 2.639518 3.734478 4.059051 3.642747 2.644890 22 C 3.100372 4.137617 4.645969 4.582740 3.860396 23 C 4.748866 5.594373 6.315844 6.620387 6.126062 24 C 4.818052 5.539027 5.952719 6.136310 5.728106 25 C 6.054296 6.589504 6.809298 7.017315 6.771113 26 C 7.169453 7.705109 8.034732 8.338900 8.098536 27 C 8.358077 8.781966 8.976305 9.282917 9.144499 28 C 8.590080 8.895908 8.862551 9.090458 9.059068 29 C 7.693880 7.959030 7.776845 7.902378 7.901664 30 C 6.385686 6.755763 6.674108 6.776228 6.670637 31 C 9.946671 10.176220 10.057295 10.289195 10.331916 32 H 5.571636 6.224318 6.926060 6.563653 5.725628 33 H 5.521551 6.133466 6.029400 4.941104 3.929292 34 H 1.082038 2.111833 3.397737 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478728 4.387721 4.375363 3.699583 2.711158 37 H 5.577782 6.368254 7.177160 7.587425 7.136478 38 H 7.268678 7.894764 8.405322 8.762426 8.441841 39 H 9.242499 9.676335 9.941836 10.298904 10.152369 40 H 8.154049 8.316087 7.947266 7.997449 8.091948 41 H 5.794732 6.125630 5.889359 5.866620 5.780923 42 H 4.305707 5.247927 5.271400 4.269421 2.964862 43 H 4.680008 5.878805 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093610 4.721438 3.029357 2.508523 1.400482 27 C 7.279006 5.973963 4.410655 3.779734 2.421918 28 C 7.450539 6.309413 5.210181 4.270647 2.794868 29 C 6.490753 5.521081 4.950602 3.765181 2.421881 30 C 5.131193 4.136215 3.768392 2.486044 1.399935 31 C 8.828704 7.727473 6.621499 5.706019 4.230254 32 H 6.302772 7.324386 9.050045 9.460067 10.887570 33 H 5.009482 6.461457 8.796816 8.608589 9.784766 34 H 2.960623 3.076405 4.312607 4.685119 6.013809 35 H 4.893732 5.287780 6.708852 6.258277 6.924019 36 H 1.085133 2.128777 4.479196 3.910623 4.947732 37 H 4.931998 3.482963 1.080081 2.211013 2.943517 38 H 6.288632 4.840916 2.738265 2.738073 2.162428 39 H 8.220256 6.865737 5.072241 4.653622 3.404636 40 H 6.951536 6.156801 5.889982 4.632703 3.404676 41 H 4.481563 3.742410 4.034332 2.678142 2.147181 42 H 2.758272 4.153797 6.487364 6.216874 7.367789 43 H 3.078044 4.113089 6.091161 6.147144 7.433754 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918118 13.235188 13.610277 12.727635 11.354135 33 H 11.055599 12.180027 12.174864 11.039753 9.791886 34 H 6.984647 8.246247 8.652059 7.900033 6.573173 35 H 8.102928 8.923386 8.717355 7.641447 6.671355 36 H 6.251251 7.320114 7.320562 6.249426 4.962120 37 H 2.923498 4.253715 5.283555 5.303810 4.304208 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610084 9.730561 9.775268 8.706428 7.439656 43 H 8.502351 9.727587 10.008338 9.124597 7.809145 31 32 33 34 35 31 C 0.000000 32 H 15.019091 0.000000 33 H 13.463571 4.165985 0.000000 34 H 10.040042 5.510449 6.080521 0.000000 35 H 9.822243 7.950821 7.025784 4.190722 0.000000 36 H 8.638314 6.873441 4.873708 3.970077 5.143684 37 H 6.623479 9.745320 9.774917 5.015285 7.510496 38 H 4.583317 11.782589 11.261571 6.924076 8.544026 39 H 2.675138 14.051050 13.152244 9.050243 9.876279 40 H 2.676101 13.192909 11.226376 8.483396 7.734875 41 H 4.596810 10.721481 8.920104 6.136628 5.917729 42 H 11.083046 5.194896 2.573191 4.782275 6.256885 43 H 11.371397 4.811154 3.529806 4.757745 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589666 2.280472 0.000000 39 H 8.309995 4.707679 2.454498 0.000000 40 H 6.579938 6.321479 4.956013 4.302101 0.000000 41 H 4.182910 4.775450 4.295504 4.955130 2.476303 42 H 2.492785 7.493911 8.823867 10.686081 8.984384 43 H 3.219976 6.969501 8.507372 10.579525 9.580662 41 42 43 41 H 0.000000 42 H 6.645242 0.000000 43 H 7.209424 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251295 0.0642732 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1509865976 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1168608162 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000009 -0.000013 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2426 2271. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2527 1769. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001711 -0.000000324 0.000000142 2 9 -0.000000124 -0.000002586 -0.000000195 3 9 -0.000001519 0.000001056 0.000000014 4 8 0.000001510 0.000000504 0.000000205 5 1 0.000001731 0.000000668 0.000000203 6 7 0.000000369 0.000001899 0.000000064 7 7 0.000001497 0.000001437 0.000000257 8 7 0.000000526 0.000001701 0.000000080 9 7 -0.000000065 0.000000051 0.000000083 10 7 -0.000001804 -0.000001374 -0.000000209 11 6 0.000001176 0.000001309 0.000000239 12 6 0.000000004 0.000002118 0.000000374 13 6 0.000000456 0.000001853 0.000000109 14 6 0.000000757 0.000001049 0.000000118 15 6 -0.000000252 0.000000029 -0.000000108 16 6 0.000000160 -0.000000971 -0.000000054 17 6 -0.000000579 -0.000001596 -0.000000160 18 6 -0.000001471 -0.000001524 -0.000000217 19 6 -0.000001732 -0.000000602 -0.000000163 20 6 -0.000001157 0.000000344 -0.000000189 21 6 -0.000000009 0.000000648 0.000000073 22 6 0.000000513 0.000000072 0.000000037 23 6 0.000001448 -0.000000673 0.000000094 24 6 0.000000523 -0.000000452 -0.000000022 25 6 0.000000034 -0.000000650 -0.000000062 26 6 0.000000574 -0.000000986 0.000000023 27 6 0.000000139 -0.000001092 -0.000000051 28 6 -0.000000938 -0.000001011 -0.000000069 29 6 -0.000001520 -0.000000772 -0.000000138 30 6 -0.000001005 -0.000000475 -0.000000110 31 6 -0.000001314 -0.000001349 -0.000000429 32 1 0.000001755 0.000001060 0.000000207 33 1 -0.000000667 0.000002529 0.000000093 34 1 0.000000902 -0.000001146 0.000000009 35 1 -0.000002040 -0.000002042 -0.000000334 36 1 -0.000000535 0.000001162 0.000000021 37 1 0.000002014 -0.000001069 0.000000094 38 1 0.000001403 -0.000001091 0.000000055 39 1 0.000000577 -0.000001437 -0.000000062 40 1 -0.000002281 -0.000000604 -0.000000274 41 1 -0.000001436 -0.000000258 -0.000000153 42 1 -0.000000291 0.000002187 0.000000140 43 1 0.000000964 0.000002410 0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002586 RMS 0.000001013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000050 Search for a local minimum. Step number 132 out of a maximum of 246 All quantities 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= -7.28D-12 DEPred=-2.88D-11 R= 2.53D-01 Trust test= 2.53D-01 RLast= 8.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-5.19589380D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846788D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004441 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56015 0.00000 0.00000 0.00000 0.00000 2.56015 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 0.00000 0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 0.00000 0.00000 -0.00000 -0.00000 2.77682 R25 2.99444 -0.00000 0.00000 0.00000 0.00000 2.99445 R26 2.54457 0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 0.00000 0.00000 -0.00000 -0.00000 2.73732 R29 2.55281 -0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79148 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 -0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 -0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86584 -0.00000 0.00000 0.00000 0.00000 1.86584 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 -0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94977 -0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 -0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 -0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 -0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 0.00000 0.00000 -0.00000 -0.00000 1.90510 A18 1.96091 0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00703 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 -0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 -0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 0.00000 0.00000 -0.00000 -0.00000 2.11061 A26 2.02757 0.00000 0.00000 -0.00000 -0.00000 2.02757 A27 2.16568 -0.00000 0.00000 0.00000 0.00000 2.16568 A28 1.94971 0.00000 0.00000 0.00000 0.00000 1.94971 A29 2.07594 -0.00000 0.00000 -0.00000 -0.00000 2.07594 A30 2.09361 -0.00000 0.00000 0.00000 0.00000 2.09361 A31 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A32 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A33 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A34 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A35 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07580 A36 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A37 2.03576 0.00000 0.00000 0.00000 0.00000 2.03576 A38 2.06335 0.00000 0.00000 -0.00000 -0.00000 2.06335 A39 2.16897 -0.00000 0.00000 -0.00000 -0.00000 2.16897 A40 2.12817 -0.00000 0.00000 -0.00000 -0.00000 2.12817 A41 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 A42 2.11561 0.00000 0.00000 -0.00000 -0.00000 2.11560 A43 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A44 2.19278 -0.00000 0.00000 -0.00000 -0.00000 2.19278 A45 2.02782 -0.00000 0.00000 0.00000 0.00000 2.02782 A46 2.13211 0.00000 0.00000 -0.00000 -0.00000 2.13210 A47 1.92843 -0.00000 0.00000 0.00000 0.00000 1.92843 A48 1.94508 0.00000 0.00000 0.00000 0.00000 1.94509 A49 1.99223 -0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19564 -0.00000 0.00000 -0.00000 -0.00000 2.19564 A51 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A52 1.93193 0.00000 0.00000 0.00000 0.00000 1.93193 A53 2.10260 -0.00000 0.00000 0.00000 0.00000 2.10260 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99686 0.00000 0.00000 0.00000 0.00000 1.99686 A56 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A57 2.20841 -0.00000 0.00000 -0.00000 -0.00000 2.20841 A58 2.11860 -0.00000 0.00000 -0.00000 -0.00000 2.11860 A59 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A60 2.07686 -0.00000 0.00000 0.00000 0.00000 2.07686 A61 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A62 2.10217 -0.00000 0.00000 -0.00000 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-2.58419 D41 2.44759 -0.00000 0.00000 0.00001 0.00001 2.44759 D42 -0.10265 -0.00000 0.00000 0.00000 0.00000 -0.10265 D43 0.07933 0.00000 0.00000 -0.00001 -0.00001 0.07932 D44 2.67346 0.00000 0.00000 -0.00000 -0.00000 2.67345 D45 -2.39486 0.00000 0.00000 -0.00001 -0.00001 -2.39486 D46 0.19927 0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89189 0.00000 0.00000 -0.00000 -0.00000 -2.89189 D48 0.26651 0.00000 0.00000 -0.00000 -0.00000 0.26651 D49 -0.27040 -0.00000 0.00000 0.00000 0.00000 -0.27040 D50 2.88801 0.00000 0.00000 0.00000 0.00000 2.88801 D51 2.28730 -0.00000 0.00000 -0.00000 -0.00000 2.28729 D52 -0.83748 -0.00000 0.00000 0.00000 0.00000 -0.83748 D53 0.05085 0.00000 0.00000 -0.00000 -0.00000 0.05085 D54 3.08344 0.00000 0.00000 0.00000 0.00000 3.08344 D55 -2.52205 -0.00000 0.00000 -0.00000 -0.00000 -2.52205 D56 0.51054 0.00000 0.00000 -0.00000 -0.00000 0.51053 D57 1.21008 0.00000 0.00000 0.00000 0.00000 1.21008 D58 -2.04052 0.00000 0.00000 0.00000 0.00000 -2.04052 D59 -0.22674 0.00000 0.00000 0.00000 0.00000 -0.22674 D60 -2.56738 0.00000 0.00000 0.00000 0.00000 -2.56738 D61 2.28238 0.00000 0.00000 -0.00000 -0.00000 2.28237 D62 -0.05827 0.00000 0.00000 0.00000 0.00000 -0.05827 D63 3.13135 0.00000 0.00000 0.00000 0.00000 3.13135 D64 -0.20466 0.00000 0.00000 0.00000 0.00000 -0.20466 D65 -0.02725 -0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 0.00000 0.00000 -0.00000 -0.00000 -2.84012 D68 0.47926 -0.00000 0.00000 -0.00000 -0.00000 0.47926 D69 0.49219 0.00000 0.00000 -0.00000 -0.00000 0.49219 D70 -2.47161 -0.00000 0.00000 -0.00000 -0.00000 -2.47161 D71 -0.25770 -0.00000 0.00000 0.00000 0.00000 -0.25770 D72 2.69418 0.00000 0.00000 0.00000 0.00000 2.69418 D73 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 D74 -0.25339 -0.00000 0.00000 0.00000 0.00000 -0.25339 D75 -0.06646 0.00000 0.00000 0.00004 0.00004 -0.06642 D76 3.05893 0.00000 0.00000 0.00003 0.00003 3.05897 D77 1.26685 0.00000 0.00000 0.00004 0.00004 1.26689 D78 -1.89094 0.00000 0.00000 0.00003 0.00003 -1.89091 D79 -2.68232 0.00000 0.00000 0.00003 0.00003 -2.68228 D80 0.44307 0.00000 0.00000 0.00003 0.00003 0.44310 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D83 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12162 D84 0.00998 0.00000 0.00000 0.00000 0.00000 0.00999 D85 -2.95344 0.00000 0.00000 0.00004 0.00004 -2.95340 D86 0.18856 0.00000 0.00000 0.00004 0.00004 0.18859 D87 0.19855 0.00000 0.00000 0.00004 0.00004 0.19859 D88 -2.94264 0.00000 0.00000 0.00004 0.00004 -2.94260 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13238 D90 0.02164 0.00000 0.00000 0.00000 0.00000 0.02164 D91 0.00882 -0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12035 0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12459 0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.313036D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702924 5.253405 7.299999 2 9 0 -1.095073 8.018805 3.886710 3 9 0 3.921169 9.708282 4.018136 4 8 0 3.114590 5.637897 4.848966 5 1 0 3.291233 5.419316 3.912277 6 7 0 5.238966 7.464272 0.932052 7 7 0 4.373466 6.037461 2.444554 8 7 0 4.968073 7.082777 3.068131 9 7 0 2.058803 7.509268 8.470580 10 7 0 -0.511772 9.399517 15.388652 11 6 0 4.559855 6.315724 1.166675 12 6 0 5.473072 7.920337 2.151320 13 6 0 4.956320 7.167494 4.518540 14 6 0 3.554954 6.926138 5.049146 15 6 0 2.442654 8.032176 4.944401 16 6 0 1.083264 7.559977 4.602672 17 6 0 0.139103 8.436406 4.210800 18 6 0 0.379468 9.856005 4.369504 19 6 0 1.668231 10.259585 4.336142 20 6 0 2.682322 9.397539 4.456985 21 6 0 3.103905 7.548821 6.300885 22 6 0 2.323043 6.880672 7.361972 23 6 0 1.047611 5.474320 8.868872 24 6 0 1.335574 6.724866 9.341059 25 6 0 0.939871 7.282831 10.648884 26 6 0 0.403898 6.470872 11.656259 27 6 0 0.026681 7.010266 12.875423 28 6 0 0.187846 8.381332 13.106329 29 6 0 0.728811 9.202121 12.110831 30 6 0 1.100453 8.651709 10.894251 31 6 0 -0.199061 8.944604 14.368613 32 1 0 4.193039 5.666414 0.385200 33 1 0 5.989571 8.831726 2.412192 34 1 0 0.852066 6.506225 4.686117 35 1 0 -0.453293 10.488434 4.671889 36 1 0 3.744917 8.323824 6.708301 37 1 0 0.485902 4.683634 9.344135 38 1 0 0.287553 5.404392 11.498613 39 1 0 -0.386077 6.374511 13.650277 40 1 0 0.854232 10.263561 12.291971 41 1 0 1.519880 9.281021 10.118586 42 1 0 5.344823 8.140552 4.805493 43 1 0 5.602132 6.386908 4.928604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208337 0.000000 3 F 5.961305 5.294741 0.000000 4 O 2.854505 4.931118 4.231888 0.000000 5 H 3.745252 5.098791 4.336271 0.977940 0.000000 6 N 7.611983 7.011245 4.036840 4.815687 4.105759 7 N 5.596596 5.992533 4.019410 2.743286 1.925498 8 N 5.649470 6.189343 2.981911 2.948636 2.508282 9 N 2.566287 5.587346 5.303615 4.211034 5.163807 10 N 9.355289 11.599193 12.207987 11.763727 12.728394 11 C 6.848959 6.502098 4.477521 4.013415 3.154565 12 C 6.916317 6.794248 3.014987 4.248442 3.757193 13 C 4.688799 6.143557 2.788825 2.416778 2.489215 14 C 3.360713 4.916089 2.989551 1.376066 1.905920 15 C 3.717205 3.692479 2.419361 2.488609 2.934689 16 C 3.602753 2.338435 3.607021 2.807372 3.151856 17 C 4.703210 1.342615 3.994848 4.134300 4.373542 18 C 5.614558 2.404717 3.562152 5.050070 5.326503 19 C 5.817859 3.585935 2.341109 4.869799 5.122694 20 C 5.120136 4.061383 1.350515 3.804656 4.061248 21 C 2.868783 4.866265 3.246865 2.399961 3.205515 22 C 1.742523 5.005628 4.661612 2.913115 3.869541 23 C 1.714526 5.990612 7.050773 4.523141 5.441019 24 C 2.542846 6.110012 6.627185 4.952302 5.916142 25 C 3.989467 7.099975 7.664056 6.408920 7.374514 26 C 4.706027 8.062810 9.010712 7.374343 8.331370 27 C 6.081258 9.114409 10.044792 8.708765 9.670905 28 C 6.767042 9.315508 9.914321 9.180213 10.145696 29 C 6.299631 8.506642 8.714302 8.433879 9.385728 30 C 4.982980 7.370653 7.506913 7.048779 7.999740 31 C 8.198036 10.560788 11.166552 10.608406 11.573451 32 H 7.361093 6.764498 5.441400 4.592284 3.648916 33 H 7.420942 7.281979 2.761465 4.940033 4.601720 34 H 3.020911 2.591968 4.485393 2.428895 2.780240 35 H 6.241936 2.669730 4.491319 6.024024 6.347791 36 H 3.734610 5.610696 3.030639 3.326957 4.057061 37 H 2.446277 6.588348 8.087917 5.294068 6.157612 38 H 4.433332 8.166265 9.363983 7.229417 8.159339 39 H 6.778409 9.926410 11.065466 9.500545 10.452925 40 H 7.123323 8.915556 8.841425 9.050100 9.981230 41 H 4.919311 6.875132 6.569949 6.601844 7.521218 42 H 5.274619 6.506247 2.259314 3.352478 3.524229 43 H 4.702358 6.971455 3.832246 2.599082 2.703592 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181984 6.620942 6.150789 0.000000 10 N 15.678311 14.237930 13.681785 7.618439 0.000000 11 C 1.354771 1.321040 2.090585 7.811967 15.410899 12 C 1.322655 2.200078 1.340549 7.194390 14.602509 13 C 3.609829 2.432716 1.452929 4.912335 12.370986 14 C 4.480619 2.871168 2.438414 3.779513 11.382498 15 C 4.923497 3.735794 3.286258 3.585347 10.939864 16 C 5.545491 4.219118 4.204079 3.989356 11.057369 17 C 6.140345 5.177296 5.143633 4.763461 11.238131 18 C 6.414918 5.851387 5.517215 5.014596 11.064552 19 C 5.670251 5.359359 4.752780 4.981001 11.298234 20 C 4.764357 4.266142 3.537187 4.479206 11.388748 21 C 5.778408 4.332122 3.760720 2.408606 9.954181 22 C 7.084283 5.394093 5.047188 1.301525 8.877407 23 C 9.193502 7.256052 7.183715 2.306981 7.768294 24 C 9.300247 7.567238 7.257602 1.376982 6.865845 25 C 10.626945 8.980620 8.586865 2.459327 5.390086 26 C 11.805649 10.039961 9.744848 3.737048 4.831788 27 C 13.039101 11.342130 10.982058 4.876593 3.509241 28 C 13.212412 11.691304 11.193849 5.074559 2.595219 29 C 12.178945 10.804419 10.209475 4.229191 3.510289 30 C 10.852774 9.431028 8.869509 2.845661 4.833025 31 C 14.570680 13.097430 12.564497 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562969 16.160906 33 H 2.150385 3.228120 2.128975 7.341927 14.525094 34 H 5.852841 4.200547 4.460023 4.096886 11.170294 35 H 7.452097 6.933238 6.600133 5.442069 10.772101 36 H 6.027940 4.878736 4.035734 2.571402 9.727539 37 H 10.054188 8.034315 8.076755 3.349824 7.731177 38 H 11.849549 9.953464 9.787609 4.091065 5.633147 39 H 13.949263 12.179289 11.880673 5.839039 3.491191 40 H 12.494386 11.279032 10.588688 4.862114 3.493132 41 H 10.075941 8.806497 8.150536 2.479006 5.649358 42 H 3.933460 3.307651 2.068636 4.962793 12.160920 43 H 4.155121 2.793248 2.085096 5.134245 12.484721 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481047 2.537230 0.000000 14 C 4.056600 3.614554 1.517768 0.000000 15 C 4.658321 4.122771 2.692127 1.572101 0.000000 16 C 5.043899 5.040774 3.893800 2.590433 1.479085 17 C 5.771225 5.740994 4.991034 3.827763 2.451106 18 C 6.345654 5.883192 5.310167 4.373756 2.813111 19 C 5.827611 4.972156 4.517280 3.896147 2.435377 20 C 4.883528 3.909795 3.185585 2.686999 1.469432 21 C 5.477264 4.792688 2.598769 1.469024 1.584592 22 C 6.610915 6.176931 3.886067 2.620847 2.680470 23 C 8.506917 8.407925 6.088532 4.794252 4.887764 24 C 8.796814 8.380954 6.046686 4.835978 4.718611 25 C 10.195678 9.652197 7.329821 6.190554 5.946511 26 C 11.283945 10.869284 8.494519 7.334192 7.186322 27 C 12.574849 12.062246 9.703791 8.585244 8.353582 28 C 12.881635 12.172031 9.897569 8.852865 8.474853 29 C 11.949172 11.105981 8.924932 7.939432 7.460814 30 C 10.585368 9.802731 7.597387 6.570192 6.130745 31 C 14.277586 13.508681 11.258775 10.247893 9.829901 32 H 1.080214 3.136533 4.463220 4.873032 5.426508 33 H 3.150503 1.079563 2.876453 4.063515 4.430800 34 H 5.115706 5.456977 4.160559 2.759297 2.219280 35 H 7.404707 6.933267 6.349494 5.375716 3.807096 36 H 5.950311 4.890337 2.756746 2.177707 2.211852 37 H 9.280714 9.331918 7.031398 5.735402 5.865088 38 H 11.217488 10.981415 8.580637 7.388319 7.382913 39 H 13.427807 12.997893 10.609366 9.477103 9.302787 40 H 12.372925 11.386711 9.318744 8.419669 7.841489 41 H 9.908135 8.997584 6.901930 5.948632 5.402158 42 H 4.145740 2.666378 1.086333 2.176649 2.907513 43 H 3.904294 3.175117 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448525 0.000000 19 C 2.775087 2.382840 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336453 0.000000 21 C 2.639515 3.734476 4.059050 3.642748 2.644892 22 C 3.100362 4.137607 4.645962 4.582737 3.860395 23 C 4.748862 5.594369 6.315844 6.620390 6.126065 24 C 4.818027 5.538995 5.952691 6.136293 5.728096 25 C 6.054258 6.589452 6.809250 7.017284 6.771095 26 C 7.169433 7.705082 8.034707 8.338884 8.098527 27 C 8.358047 8.781925 8.976266 9.282891 9.144484 28 C 8.590028 8.895833 8.862477 9.090410 9.059042 29 C 7.693811 7.958929 7.776744 7.902311 7.901629 30 C 6.385620 6.755669 6.674015 6.776166 6.670604 31 C 9.946615 10.176138 10.057213 10.289141 10.331887 32 H 5.571656 6.224345 6.926086 6.563674 5.725643 33 H 5.521540 6.133453 6.029384 4.941087 3.929277 34 H 1.082038 2.111833 3.397737 3.856982 3.429582 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478726 4.387719 4.375362 3.699585 2.711161 37 H 5.577782 6.368256 7.177165 7.587431 7.136483 38 H 7.268680 7.894768 8.405326 8.762429 8.441840 39 H 9.242481 9.676309 9.941812 10.298888 10.152359 40 H 8.153965 8.315963 7.947138 7.997364 8.091904 41 H 5.794647 6.125508 5.889235 5.866536 5.780880 42 H 4.305705 5.247925 5.271396 4.269417 2.964858 43 H 4.680010 5.878807 6.294715 5.551956 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864041 3.588688 2.539836 1.475911 0.000000 26 C 6.093607 4.721435 3.029358 2.508522 1.400482 27 C 7.279004 5.973961 4.410656 3.779733 2.421918 28 C 7.450540 6.309413 5.210179 4.270646 2.794867 29 C 6.490758 5.521083 4.950599 3.765181 2.421881 30 C 5.131198 4.136217 3.768389 2.486044 1.399935 31 C 8.828706 7.727473 6.621497 5.706018 4.230253 32 H 6.302776 7.324388 9.050044 9.460065 10.887567 33 H 5.009475 6.461452 8.796810 8.608586 9.784765 34 H 2.960618 3.076392 4.312598 4.685090 6.013769 35 H 4.893732 5.287773 6.708854 6.258246 6.923962 36 H 1.085133 2.128779 4.479196 3.910629 4.947741 37 H 4.931998 3.482963 1.080081 2.211013 2.943515 38 H 6.288625 4.840911 2.738269 2.738072 2.162428 39 H 8.220253 6.865735 5.072243 4.653621 3.404636 40 H 6.951544 6.156804 5.889978 4.632703 3.404676 41 H 4.481573 3.742414 4.034327 2.678142 2.147181 42 H 2.758270 4.153798 6.487363 6.216881 7.367802 43 H 3.078041 4.113090 6.091157 6.147154 7.433772 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918117 13.235186 13.610271 12.727628 11.354128 33 H 11.055593 12.180023 12.174869 11.039763 9.791895 34 H 6.984625 8.246215 8.652005 7.899964 6.573106 35 H 8.102901 8.923340 8.717265 7.641323 6.671242 36 H 6.251250 7.320116 7.320575 6.249450 4.962144 37 H 2.923502 4.253716 5.283551 5.303803 4.304201 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145007 1.083332 42 H 8.610085 9.730568 9.775289 8.706461 7.439687 43 H 8.502354 9.727598 10.008367 9.124640 7.809186 31 32 33 34 35 31 C 0.000000 32 H 15.019085 0.000000 33 H 13.463577 4.165985 0.000000 34 H 10.039985 5.510468 6.080513 0.000000 35 H 9.822143 7.950848 7.025768 4.190722 0.000000 36 H 8.638328 6.873445 4.873704 3.970073 5.143683 37 H 6.623475 9.745318 9.774910 5.015281 7.510504 38 H 4.583317 11.782590 11.261558 6.924076 8.544033 39 H 2.675137 14.051049 13.152238 9.050222 9.876251 40 H 2.676101 13.192899 11.226393 8.483313 7.734717 41 H 4.596810 10.721472 8.920118 6.136545 5.917581 42 H 11.083070 5.194897 2.573190 4.782273 6.256881 43 H 11.371431 4.811151 3.529812 4.757748 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589654 2.280485 0.000000 39 H 8.309992 4.707682 2.454499 0.000000 40 H 6.579971 6.321470 4.956013 4.302101 0.000000 41 H 4.182949 4.775442 4.295504 4.955130 2.476303 42 H 2.492783 7.493909 8.823855 10.686081 8.984428 43 H 3.219971 6.969495 8.507357 10.579527 9.580719 41 42 43 41 H 0.000000 42 H 6.645286 0.000000 43 H 7.209479 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251308 0.0642735 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1518359937 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1177101925 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000009 0.000016 -0.000009 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2913 973. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2504 1732. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 4 cycles NFock= 4 Conv=0.91D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001738 -0.000000199 0.000000083 2 9 -0.000000288 -0.000002621 -0.000000241 3 9 -0.000001306 0.000001128 -0.000000123 4 8 0.000001461 0.000000455 0.000000307 5 1 0.000001726 0.000000712 0.000000132 6 7 0.000000328 0.000001754 0.000000396 7 7 0.000001275 0.000001202 0.000000207 8 7 0.000000553 0.000001884 0.000000203 9 7 0.000000130 -0.000000045 -0.000000014 10 7 -0.000001732 -0.000001431 -0.000000308 11 6 0.000001318 0.000001520 -0.000000046 12 6 0.000000145 0.000002156 0.000000003 13 6 0.000000373 0.000001797 0.000000334 14 6 0.000000920 0.000001434 0.000000159 15 6 -0.000000562 -0.000000577 0.000000057 16 6 0.000000233 -0.000000971 -0.000000080 17 6 -0.000000212 -0.000001547 -0.000000121 18 6 -0.000001640 -0.000001502 -0.000000279 19 6 -0.000002167 -0.000000411 -0.000000261 20 6 -0.000000894 0.000000200 0.000000110 21 6 -0.000000257 0.000000650 0.000000040 22 6 0.000000590 0.000000157 0.000000012 23 6 0.000001319 -0.000000761 0.000000133 24 6 0.000000562 -0.000000363 -0.000000033 25 6 -0.000000016 -0.000000719 -0.000000018 26 6 0.000000530 -0.000000996 0.000000046 27 6 0.000000097 -0.000001292 -0.000000192 28 6 -0.000000888 -0.000000945 -0.000000109 29 6 -0.000001403 -0.000000747 -0.000000199 30 6 -0.000000967 -0.000000399 -0.000000118 31 6 -0.000001441 -0.000001222 -0.000000156 32 1 0.000001755 0.000001059 0.000000261 33 1 -0.000000676 0.000002451 0.000000094 34 1 0.000000926 -0.000000995 -0.000000014 35 1 -0.000001943 -0.000002093 -0.000000330 36 1 -0.000000566 0.000001164 -0.000000025 37 1 0.000002002 -0.000001090 0.000000110 38 1 0.000001323 -0.000001056 0.000000023 39 1 0.000000494 -0.000001435 -0.000000051 40 1 -0.000002195 -0.000000602 -0.000000230 41 1 -0.000001368 -0.000000274 -0.000000124 42 1 -0.000000273 0.000002183 0.000000128 43 1 0.000000995 0.000002390 0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002621 RMS 0.000001013 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 0.000000080 Search for a local minimum. Step number 133 out of a maximum of 246 All quantities 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= 3.77D-11 DEPred=-2.31D-11 R=-1.63D+00 Trust test=-1.63D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-1.29797463D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.35239 0.64761 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002756 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 -0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56015 -0.00000 -0.00000 0.00000 -0.00000 2.56015 R8 2.49946 -0.00000 -0.00000 0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 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0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 0.00000 -0.00000 0.00155 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 0.000028 0.000004 NO Predicted change in Energy=-4.182022D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702896 5.253418 7.299991 2 9 0 -1.095074 8.018771 3.886667 3 9 0 3.921153 9.708285 4.018130 4 8 0 3.114596 5.637899 4.848974 5 1 0 3.291240 5.419318 3.912286 6 7 0 5.238987 7.464275 0.932064 7 7 0 4.373474 6.037470 2.444564 8 7 0 4.968080 7.082786 3.068142 9 7 0 2.058796 7.509272 8.470582 10 7 0 -0.511729 9.399508 15.388676 11 6 0 4.559871 6.315730 1.166686 12 6 0 5.473087 7.920342 2.151333 13 6 0 4.956317 7.167506 4.518551 14 6 0 3.554950 6.926144 5.049149 15 6 0 2.442642 8.032172 4.944391 16 6 0 1.083259 7.559962 4.602651 17 6 0 0.139095 8.436382 4.210767 18 6 0 0.379448 9.855984 4.369468 19 6 0 1.668208 10.259573 4.336116 20 6 0 2.682305 9.397535 4.456971 21 6 0 3.103887 7.548831 6.300882 22 6 0 2.323027 6.880680 7.361970 23 6 0 1.047589 5.474330 8.868866 24 6 0 1.335563 6.724872 9.341059 25 6 0 0.939870 7.282834 10.648888 26 6 0 0.403872 6.470879 11.656253 27 6 0 0.026666 7.010269 12.875422 28 6 0 0.187868 8.381328 13.106344 29 6 0 0.728859 9.202113 12.110856 30 6 0 1.100489 8.651705 10.894271 31 6 0 -0.199028 8.944597 14.368633 32 1 0 4.193059 5.666419 0.385210 33 1 0 5.989587 8.831730 2.412206 34 1 0 0.852068 6.506209 4.686097 35 1 0 -0.453320 10.488408 4.671844 36 1 0 3.744890 8.323841 6.708298 37 1 0 0.485877 4.683646 9.344128 38 1 0 0.287496 5.404403 11.498595 39 1 0 -0.386113 6.374517 13.650267 40 1 0 0.854309 10.263547 12.292009 41 1 0 1.519935 9.281013 10.118615 42 1 0 5.344815 8.140567 4.805503 43 1 0 5.602131 6.386925 4.928621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208320 0.000000 3 F 5.961301 5.294740 0.000000 4 O 2.854506 4.931117 4.231888 0.000000 5 H 3.745251 5.098781 4.336269 0.977940 0.000000 6 N 7.611986 7.011240 4.036839 4.815690 4.105763 7 N 5.596597 5.992515 4.019401 2.743286 1.925500 8 N 5.649474 6.189337 2.981908 2.948637 2.508285 9 N 2.566286 5.587375 5.303618 4.211032 5.163806 10 N 9.355290 11.599264 12.207993 11.763726 12.728394 11 C 6.848960 6.502081 4.477513 4.013418 3.154568 12 C 6.916321 6.794249 3.014991 4.248446 3.757197 13 C 4.688805 6.143555 2.788825 2.416777 2.489217 14 C 3.360715 4.916088 2.989550 1.376066 1.905919 15 C 3.717197 3.692479 2.419361 2.488608 2.934683 16 C 3.602740 2.338435 3.607021 2.807371 3.151847 17 C 4.703195 1.342615 3.994847 4.134299 4.373533 18 C 5.614543 2.404717 3.562152 5.050070 5.326495 19 C 5.817847 3.585935 2.341109 4.869798 5.122688 20 C 5.120128 4.061383 1.350515 3.804656 4.061243 21 C 2.868783 4.866267 3.246863 2.399961 3.205514 22 C 1.742523 5.005637 4.661611 2.913114 3.869539 23 C 1.714526 5.990617 7.050772 4.523141 5.441019 24 C 2.542846 6.110038 6.627187 4.952302 5.916141 25 C 3.989467 7.100017 7.664060 6.408919 7.374513 26 C 4.706027 8.062833 9.010715 7.374343 8.331369 27 C 6.081258 9.114444 10.044797 8.708764 9.670904 28 C 6.767043 9.315570 9.914326 9.180212 10.145695 29 C 6.299632 8.506722 8.714308 8.433878 9.385728 30 C 4.982981 7.370728 7.506919 7.048778 7.999740 31 C 8.198037 10.560855 11.166558 10.608405 11.573451 32 H 7.361093 6.764475 5.441390 4.592286 3.648918 33 H 7.420949 7.281990 2.761478 4.940038 4.601725 34 H 3.020900 2.591968 4.485392 2.428894 2.780229 35 H 6.241919 2.669730 4.491319 6.024022 6.347782 36 H 3.734613 5.610698 3.030637 3.326957 4.057060 37 H 2.446277 6.588349 8.087915 5.294069 6.157611 38 H 4.433332 8.166264 9.363985 7.229417 8.159338 39 H 6.778409 9.926434 11.065470 9.500544 10.452924 40 H 7.123324 8.915654 8.841433 9.050099 9.981230 41 H 4.919313 6.875224 6.569956 6.601843 7.521219 42 H 5.274625 6.506248 2.259317 3.352478 3.524230 43 H 4.702368 6.971453 3.832247 2.599080 2.703594 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181986 6.620938 6.150787 0.000000 10 N 15.678313 14.237926 13.681778 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410899 12 C 1.322655 2.200078 1.340549 7.194391 14.602506 13 C 3.609829 2.432717 1.452929 4.912330 12.370973 14 C 4.480620 2.871165 2.438414 3.779513 11.382496 15 C 4.923497 3.735784 3.286256 3.585357 10.939881 16 C 5.545489 4.219103 4.204075 3.989377 11.057407 17 C 6.140341 5.177279 5.143628 4.763487 11.238186 18 C 6.414915 5.851371 5.517211 5.014619 11.064606 19 C 5.670249 5.359345 4.752776 4.981016 11.298270 20 C 4.764356 4.266130 3.537184 4.479215 11.388768 21 C 5.778409 4.332118 3.760720 2.408605 9.954179 22 C 7.084285 5.394090 5.047188 1.301525 8.877407 23 C 9.193505 7.256052 7.183716 2.306980 7.768295 24 C 9.300249 7.567236 7.257600 1.376982 6.865846 25 C 10.626947 8.980618 8.586862 2.459327 5.390087 26 C 11.805652 10.039960 9.744849 3.737049 4.831788 27 C 13.039103 11.342128 10.982057 4.876594 3.509241 28 C 13.212414 11.691301 11.193844 5.074559 2.595219 29 C 12.178946 10.804415 10.209467 4.229189 3.510288 30 C 10.852775 9.431023 8.869502 2.845659 4.833025 31 C 14.570681 13.097426 12.564491 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562969 16.160909 33 H 2.150385 3.228120 2.128975 7.341930 14.525090 34 H 5.852838 4.200533 4.460018 4.096908 11.170332 35 H 7.452094 6.933222 6.600129 5.442094 10.772168 36 H 6.027940 4.878733 4.035734 2.571396 9.727529 37 H 10.054192 8.034315 8.076757 3.349824 7.731179 38 H 11.849553 9.953465 9.787613 4.091068 5.633147 39 H 13.949266 12.179288 11.880673 5.839040 3.491191 40 H 12.494386 11.279026 10.588677 4.862111 3.493132 41 H 10.075942 8.806492 8.150526 2.479002 5.649358 42 H 3.933459 3.307651 2.068636 4.962787 12.160904 43 H 4.155120 2.793252 2.085096 5.134236 12.484699 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056599 3.614556 1.517768 0.000000 15 C 4.658314 4.122775 2.692127 1.572101 0.000000 16 C 5.043888 5.040776 3.893800 2.590433 1.479085 17 C 5.771210 5.740996 4.991033 3.827763 2.451106 18 C 6.345640 5.883195 5.310167 4.373756 2.813111 19 C 5.827599 4.972161 4.517280 3.896146 2.435377 20 C 4.883519 3.909799 3.185585 2.686998 1.469433 21 C 5.477262 4.792691 2.598771 1.469024 1.584592 22 C 6.610914 6.176933 3.886067 2.620847 2.680472 23 C 8.506919 8.407928 6.088534 4.794253 4.887764 24 C 8.796814 8.380955 6.046682 4.835977 4.718617 25 C 10.195679 9.652198 7.329815 6.190553 5.946522 26 C 11.283946 10.869287 8.494518 7.334193 7.186328 27 C 12.574850 12.062248 9.703787 8.585244 8.353591 28 C 12.881636 12.172030 9.897558 8.852863 8.474869 29 C 11.949173 11.105977 8.924916 7.939429 7.460834 30 C 10.585369 9.802728 7.597372 6.570189 6.130764 31 C 14.277587 13.508679 11.258763 10.247891 9.829918 32 H 1.080214 3.136533 4.463221 4.873030 5.426498 33 H 3.150503 1.079563 2.876452 4.063519 4.430809 34 H 5.115695 5.456978 4.160558 2.759297 2.219280 35 H 7.404693 6.933271 6.349494 5.375715 3.807096 36 H 5.950309 4.890338 2.756748 2.177707 2.211852 37 H 9.280716 9.331921 7.031400 5.735403 5.865087 38 H 11.217489 10.981421 8.580643 7.388322 7.382914 39 H 13.427808 12.997896 10.609366 9.477104 9.302793 40 H 12.372925 11.386704 9.318723 8.419664 7.841513 41 H 9.908136 8.997578 6.901909 5.948628 5.402183 42 H 4.145740 2.666378 1.086333 2.176649 2.907515 43 H 3.904296 3.175114 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448525 0.000000 19 C 2.775087 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336453 0.000000 21 C 2.639517 3.734477 4.059050 3.642746 2.644891 22 C 3.100369 4.137613 4.645966 4.582738 3.860396 23 C 4.748865 5.594372 6.315844 6.620388 6.126063 24 C 4.818043 5.539016 5.952709 6.136303 5.728103 25 C 6.054283 6.589485 6.809280 7.017303 6.771106 26 C 7.169447 7.705100 8.034723 8.338894 8.098533 27 C 8.358067 8.781952 8.976291 9.282908 9.144494 28 C 8.590062 8.895881 8.862524 9.090440 9.059059 29 C 7.693855 7.958993 7.776807 7.902353 7.901652 30 C 6.385662 6.755729 6.674073 6.776204 6.670625 31 C 9.946652 10.176190 10.057265 10.289175 10.331906 32 H 5.571640 6.224324 6.926066 6.563657 5.725631 33 H 5.521549 6.133464 6.029397 4.941101 3.929289 34 H 1.082038 2.111833 3.397737 3.856982 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478727 4.387720 4.375362 3.699583 2.711158 37 H 5.577783 6.368255 7.177162 7.587427 7.136480 38 H 7.268680 7.894767 8.405325 8.762428 8.441841 39 H 9.242494 9.676326 9.941828 10.298898 10.152366 40 H 8.154019 8.316041 7.947217 7.997417 8.091932 41 H 5.794701 6.125584 5.889312 5.866588 5.780907 42 H 4.305706 5.247927 5.271399 4.269420 2.964861 43 H 4.680009 5.878806 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093609 4.721437 3.029357 2.508522 1.400482 27 C 7.279005 5.973962 4.410656 3.779734 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490755 5.521082 4.950601 3.765181 2.421881 30 C 5.131195 4.136216 3.768391 2.486044 1.399935 31 C 8.828704 7.727473 6.621498 5.706019 4.230253 32 H 6.302773 7.324386 9.050045 9.460066 10.887568 33 H 5.009480 6.461456 8.796814 8.608588 9.784766 34 H 2.960622 3.076401 4.312605 4.685110 6.013796 35 H 4.893731 5.287777 6.708852 6.258265 6.923998 36 H 1.085133 2.128778 4.479196 3.910625 4.947735 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288629 4.840914 2.738267 2.738073 2.162428 39 H 8.220255 6.865736 5.072242 4.653622 3.404636 40 H 6.951539 6.156802 5.889980 4.632703 3.404676 41 H 4.481567 3.742412 4.034330 2.678142 2.147181 42 H 2.758272 4.153797 6.487363 6.216877 7.367794 43 H 3.078043 4.113090 6.091159 6.147148 7.433760 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918117 13.235187 13.610274 12.727631 11.354131 33 H 11.055598 12.180026 12.174867 11.039758 9.791890 34 H 6.984641 8.246236 8.652040 7.900008 6.573150 35 H 8.102919 8.923369 8.717322 7.641401 6.671312 36 H 6.251250 7.320115 7.320567 6.249435 4.962129 37 H 2.923500 4.253715 5.283554 5.303807 4.304205 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392692 2.145006 1.083332 42 H 8.610084 9.730563 9.775276 8.706441 7.439668 43 H 8.502352 9.727591 10.008349 9.124614 7.809161 31 32 33 34 35 31 C 0.000000 32 H 15.019088 0.000000 33 H 13.463574 4.165985 0.000000 34 H 10.040022 5.510453 6.080520 0.000000 35 H 9.822206 7.950828 7.025782 4.190722 0.000000 36 H 8.638319 6.873442 4.873707 3.970076 5.143682 37 H 6.623477 9.745319 9.774915 5.015285 7.510499 38 H 4.583317 11.782589 11.261566 6.924078 8.544029 39 H 2.675138 14.051049 13.152242 9.050237 9.876270 40 H 2.676101 13.192904 11.226384 8.483366 7.734815 41 H 4.596810 10.721477 8.920111 6.136598 5.917673 42 H 11.083055 5.194896 2.573191 4.782275 6.256884 43 H 11.371410 4.811154 3.529807 4.757746 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589661 2.280477 0.000000 39 H 8.309993 4.707680 2.454498 0.000000 40 H 6.579951 6.321475 4.956013 4.302101 0.000000 41 H 4.182925 4.775447 4.295504 4.955130 2.476303 42 H 2.492785 7.493910 8.823862 10.686081 8.984401 43 H 3.219976 6.969499 8.507365 10.579525 9.580684 41 42 43 41 H 0.000000 42 H 6.645259 0.000000 43 H 7.209446 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251300 0.0642733 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1513316817 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1172058908 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000006 -0.000010 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3278 1791. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2121 374. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001755 -0.000000323 0.000000151 2 9 -0.000000125 -0.000002570 -0.000000163 3 9 -0.000001491 0.000001054 -0.000000044 4 8 0.000001486 0.000000470 0.000000206 5 1 0.000001727 0.000000678 0.000000199 6 7 0.000000321 0.000001853 0.000000202 7 7 0.000001424 0.000001313 0.000000222 8 7 0.000000577 0.000001763 0.000000174 9 7 -0.000000100 0.000000056 0.000000071 10 7 -0.000001771 -0.000001455 -0.000000414 11 6 0.000001233 0.000001416 0.000000147 12 6 0.000000020 0.000002138 0.000000173 13 6 0.000000455 0.000001858 0.000000180 14 6 0.000000766 0.000001102 0.000000088 15 6 -0.000000245 -0.000000065 -0.000000050 16 6 0.000000159 -0.000000977 -0.000000081 17 6 -0.000000586 -0.000001625 -0.000000174 18 6 -0.000001511 -0.000001493 -0.000000229 19 6 -0.000001784 -0.000000566 -0.000000165 20 6 -0.000001106 0.000000338 -0.000000142 21 6 -0.000000051 0.000000660 0.000000054 22 6 0.000000539 0.000000081 0.000000020 23 6 0.000001450 -0.000000665 0.000000127 24 6 0.000000510 -0.000000451 0.000000007 25 6 0.000000031 -0.000000671 -0.000000031 26 6 0.000000673 -0.000000972 -0.000000052 27 6 0.000000150 -0.000001468 -0.000000141 28 6 -0.000000875 -0.000001101 -0.000000322 29 6 -0.000001432 -0.000000574 -0.000000435 30 6 -0.000001038 -0.000000544 -0.000000176 31 6 -0.000001527 -0.000001024 0.000000318 32 1 0.000001748 0.000001062 0.000000233 33 1 -0.000000668 0.000002516 0.000000109 34 1 0.000000905 -0.000001131 0.000000007 35 1 -0.000002024 -0.000002061 -0.000000309 36 1 -0.000000526 0.000001166 0.000000022 37 1 0.000002026 -0.000001063 0.000000093 38 1 0.000001439 -0.000001067 0.000000088 39 1 0.000000579 -0.000001442 0.000000019 40 1 -0.000002332 -0.000000548 -0.000000241 41 1 -0.000001474 -0.000000253 -0.000000139 42 1 -0.000000286 0.000002191 0.000000134 43 1 0.000000977 0.000002396 0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002570 RMS 0.000001018 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 0.000000106 Search for a local minimum. Step number 134 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= 3.18D-12 DEPred=-4.18D-11 R=-7.61D-02 Trust test=-7.61D-02 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-2.86941520D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.42537 0.57463 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 -0.00000 0.00000 3.29289 R2 3.23998 -0.00000 -0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60039 0.00000 -0.00000 0.00000 -0.00000 2.60039 R7 2.56015 -0.00000 0.00000 -0.00000 -0.00000 2.56015 R8 2.49946 0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 0.00000 -0.00000 0.00000 0.00000 2.49640 R11 2.53327 -0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 -0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 -0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 0.00000 -0.00000 0.00000 2.86817 R19 2.05287 -0.00000 -0.00000 0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 0.00000 -0.00000 0.00000 0.00000 2.77605 R23 2.79506 0.00000 -0.00000 0.00000 0.00000 2.79507 R24 2.77683 0.00000 -0.00000 0.00000 0.00000 2.77683 R25 2.99444 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 0.00000 0.00000 -0.00000 -0.00000 2.54457 R27 2.04476 0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 0.00000 -0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 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0.00000 0.00088 D110 3.14142 -0.00000 0.00000 -0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.349969D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702917 5.253409 7.299998 2 9 0 -1.095075 8.018793 3.886699 3 9 0 3.921161 9.708280 4.018127 4 8 0 3.114593 5.637897 4.848969 5 1 0 3.291232 5.419318 3.912280 6 7 0 5.238980 7.464273 0.932056 7 7 0 4.373461 6.037470 2.444555 8 7 0 4.968075 7.082781 3.068134 9 7 0 2.058802 7.509270 8.470581 10 7 0 -0.511762 9.399515 15.388659 11 6 0 4.559857 6.315731 1.166677 12 6 0 5.473085 7.920336 2.151325 13 6 0 4.956319 7.167497 4.518543 14 6 0 3.554953 6.926140 5.049147 15 6 0 2.442650 8.032173 4.944397 16 6 0 1.083262 7.559970 4.602665 17 6 0 0.139099 8.436397 4.210792 18 6 0 0.379460 9.855997 4.369495 19 6 0 1.668222 10.259579 4.336135 20 6 0 2.682316 9.397536 4.456979 21 6 0 3.103899 7.548825 6.300883 22 6 0 2.323039 6.880675 7.361971 23 6 0 1.047606 5.474323 8.868871 24 6 0 1.335572 6.724868 9.341059 25 6 0 0.939871 7.282832 10.648885 26 6 0 0.403890 6.470875 11.656257 27 6 0 0.026676 7.010268 12.875422 28 6 0 0.187852 8.381331 13.106334 29 6 0 0.728826 9.202119 12.110839 30 6 0 1.100465 8.651708 10.894258 31 6 0 -0.199053 8.944602 14.368619 32 1 0 4.193038 5.666424 0.385201 33 1 0 5.989592 8.831720 2.412199 34 1 0 0.852067 6.506219 4.686109 35 1 0 -0.453303 10.488424 4.671881 36 1 0 3.744907 8.323831 6.708299 37 1 0 0.485897 4.683638 9.344134 38 1 0 0.287535 5.404396 11.498608 39 1 0 -0.386090 6.374513 13.650274 40 1 0 0.854256 10.263557 12.291983 41 1 0 1.519898 9.281018 10.118596 42 1 0 5.344821 8.140556 4.805496 43 1 0 5.602131 6.386913 4.928609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208331 0.000000 3 F 5.961305 5.294739 0.000000 4 O 2.854505 4.931119 4.231888 0.000000 5 H 3.745251 5.098785 4.336267 0.977940 0.000000 6 N 7.611986 7.011252 4.036836 4.815691 4.105764 7 N 5.596595 5.992521 4.019397 2.743286 1.925499 8 N 5.649472 6.189343 2.981906 2.948637 2.508285 9 N 2.566286 5.587354 5.303619 4.211033 5.163806 10 N 9.355289 11.599212 12.207995 11.763727 12.728394 11 C 6.848960 6.502092 4.477509 4.013418 3.154568 12 C 6.916321 6.794259 3.014990 4.248447 3.757198 13 C 4.688800 6.143558 2.788825 2.416778 2.489217 14 C 3.360713 4.916089 2.989551 1.376066 1.905919 15 C 3.717202 3.692479 2.419361 2.488608 2.934684 16 C 3.602749 2.338435 3.607020 2.807372 3.151849 17 C 4.703204 1.342615 3.994847 4.134300 4.373536 18 C 5.614552 2.404717 3.562152 5.050070 5.326498 19 C 5.817854 3.585934 2.341109 4.869798 5.122689 20 C 5.120134 4.061384 1.350515 3.804656 4.061243 21 C 2.868783 4.866265 3.246867 2.399961 3.205514 22 C 1.742523 5.005630 4.661614 2.913114 3.869539 23 C 1.714526 5.990613 7.050775 4.523140 5.441018 24 C 2.542846 6.110019 6.627189 4.952302 5.916140 25 C 3.989467 7.099986 7.664062 6.408919 7.374513 26 C 4.706027 8.062814 9.010717 7.374342 8.331368 27 C 6.081258 9.114417 10.044798 8.708764 9.670903 28 C 6.767042 9.315524 9.914328 9.180213 10.145694 29 C 6.299631 8.506665 8.714309 8.433878 9.385727 30 C 4.982980 7.370675 7.506920 7.048778 7.999739 31 C 8.198037 10.560806 11.166560 10.608406 11.573450 32 H 7.361094 6.764487 5.441385 4.592286 3.648918 33 H 7.420948 7.281999 2.761479 4.940038 4.601726 34 H 3.020909 2.591968 4.485392 2.428894 2.780232 35 H 6.241928 2.669731 4.491320 6.024023 6.347784 36 H 3.734611 5.610695 3.030643 3.326957 4.057061 37 H 2.446277 6.588347 8.087919 5.294068 6.157611 38 H 4.433332 8.166261 9.363987 7.229416 8.159337 39 H 6.778409 9.926414 11.065472 9.500544 10.452924 40 H 7.123323 8.915585 8.841433 9.050100 9.981229 41 H 4.919312 6.875160 6.569957 6.601844 7.521217 42 H 5.274620 6.506249 2.259318 3.352478 3.524231 43 H 4.702360 6.971455 3.832248 2.599080 2.703594 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181987 6.620938 6.150788 0.000000 10 N 15.678314 14.237927 13.681783 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410899 12 C 1.322655 2.200078 1.340549 7.194394 14.602512 13 C 3.609829 2.432717 1.452929 4.912333 12.370983 14 C 4.480621 2.871165 2.438414 3.779513 11.382498 15 C 4.923500 3.735784 3.286257 3.585351 10.939871 16 C 5.545495 4.219106 4.204078 3.989363 11.057381 17 C 6.140351 5.177284 5.143633 4.763468 11.238146 18 C 6.414925 5.851375 5.517215 5.014601 11.064566 19 C 5.670256 5.359347 4.752779 4.981004 11.298244 20 C 4.764359 4.266130 3.537185 4.479210 11.388756 21 C 5.778410 4.332118 3.760720 2.408605 9.954181 22 C 7.084286 5.394090 5.047188 1.301525 8.877407 23 C 9.193505 7.256051 7.183715 2.306981 7.768294 24 C 9.300250 7.567236 7.257601 1.376982 6.865846 25 C 10.626948 8.980618 8.586864 2.459327 5.390087 26 C 11.805652 10.039959 9.744849 3.737048 4.831788 27 C 13.039104 11.342128 10.982058 4.876594 3.509241 28 C 13.212415 11.691301 11.193847 5.074559 2.595220 29 C 12.178948 10.804416 10.209473 4.229190 3.510289 30 C 10.852777 9.431024 8.869507 2.845660 4.833025 31 C 14.570683 13.097427 12.564496 6.476492 1.159833 32 H 2.150652 2.100279 3.131275 8.562968 16.160905 33 H 2.150385 3.228120 2.128975 7.341933 14.525099 34 H 5.852844 4.200537 4.460022 4.096894 11.170307 35 H 7.452104 6.933226 6.600133 5.442072 10.772115 36 H 6.027941 4.878733 4.035734 2.571400 9.727536 37 H 10.054192 8.034314 8.076756 3.349824 7.731178 38 H 11.849553 9.953463 9.787610 4.091066 5.633148 39 H 13.949267 12.179288 11.880674 5.839040 3.491191 40 H 12.494388 11.279027 10.588685 4.862113 3.493132 41 H 10.075943 8.806493 8.150532 2.479005 5.649358 42 H 3.933459 3.307651 2.068636 4.962791 12.160915 43 H 4.155119 2.793253 2.085096 5.134242 12.484715 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056600 3.614558 1.517768 0.000000 15 C 4.658316 4.122778 2.692127 1.572100 0.000000 16 C 5.043893 5.040782 3.893801 2.590433 1.479085 17 C 5.771219 5.741005 4.991035 3.827763 2.451106 18 C 6.345648 5.883203 5.310168 4.373756 2.813111 19 C 5.827603 4.972166 4.517281 3.896146 2.435376 20 C 4.883520 3.909802 3.185585 2.686998 1.469433 21 C 5.477263 4.792692 2.598770 1.469024 1.584592 22 C 6.610915 6.176935 3.886067 2.620847 2.680470 23 C 8.506919 8.407929 6.088532 4.794252 4.887764 24 C 8.796814 8.380957 6.046684 4.835977 4.718613 25 C 10.195678 9.652200 7.329819 6.190554 5.946515 26 C 11.283945 10.869287 8.494519 7.334192 7.186325 27 C 12.574849 12.062249 9.703789 8.585244 8.353585 28 C 12.881636 12.172034 9.897566 8.852865 8.474859 29 C 11.949172 11.105983 8.924927 7.939431 7.460821 30 C 10.585367 9.802733 7.597382 6.570191 6.130752 31 C 14.277586 13.508684 11.258772 10.247893 9.829908 32 H 1.080213 3.136533 4.463221 4.873031 5.426500 33 H 3.150503 1.079563 2.876452 4.063520 4.430813 34 H 5.115701 5.456984 4.160559 2.759297 2.219280 35 H 7.404701 6.933279 6.349494 5.375715 3.807095 36 H 5.950310 4.890339 2.756747 2.177707 2.211852 37 H 9.280716 9.331922 7.031398 5.735402 5.865088 38 H 11.217489 10.981419 8.580639 7.388320 7.382913 39 H 13.427808 12.997896 10.609366 9.477104 9.302790 40 H 12.372924 11.386712 9.318738 8.419667 7.841498 41 H 9.908134 8.997585 6.901923 5.948631 5.402168 42 H 4.145740 2.666378 1.086333 2.176649 2.907514 43 H 3.904297 3.175113 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336453 0.000000 21 C 2.639516 3.734475 4.059048 3.642745 2.644891 22 C 3.100365 4.137608 4.645961 4.582736 3.860395 23 C 4.748864 5.594369 6.315842 6.620388 6.126065 24 C 4.818033 5.539001 5.952694 6.136295 5.728099 25 C 6.054267 6.589461 6.809257 7.017288 6.771100 26 C 7.169438 7.705086 8.034709 8.338885 8.098529 27 C 8.358054 8.781931 8.976270 9.282895 9.144488 28 C 8.590039 8.895846 8.862488 9.090418 9.059049 29 C 7.693825 7.958948 7.776761 7.902323 7.901638 30 C 6.385634 6.755686 6.674030 6.776177 6.670612 31 C 9.946627 10.176152 10.057226 10.289151 10.331895 32 H 5.571646 6.224333 6.926074 6.563662 5.725632 33 H 5.521555 6.133473 6.029405 4.941108 3.929293 34 H 1.082038 2.111833 3.397737 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478726 4.387718 4.375359 3.699582 2.711160 37 H 5.577783 6.368255 7.177162 7.587428 7.136482 38 H 7.268680 7.894766 8.405322 8.762426 8.441841 39 H 9.242485 9.676312 9.941813 10.298889 10.152362 40 H 8.153983 8.315986 7.947160 7.997380 8.091915 41 H 5.794665 6.125532 5.889258 5.866552 5.780890 42 H 4.305706 5.247927 5.271399 4.269419 2.964861 43 H 4.680009 5.878807 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093608 4.721436 3.029358 2.508522 1.400482 27 C 7.279005 5.973962 4.410655 3.779733 2.421918 28 C 7.450540 6.309413 5.210179 4.270647 2.794868 29 C 6.490757 5.521083 4.950600 3.765181 2.421881 30 C 5.131197 4.136217 3.768390 2.486044 1.399935 31 C 8.828706 7.727474 6.621497 5.706019 4.230254 32 H 6.302774 7.324386 9.050045 9.460065 10.887566 33 H 5.009482 6.461458 8.796815 8.608591 9.784770 34 H 2.960620 3.076396 4.312602 4.685098 6.013779 35 H 4.893728 5.287770 6.708849 6.258247 6.923968 36 H 1.085133 2.128778 4.479196 3.910627 4.947739 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288626 4.840912 2.738268 2.738072 2.162428 39 H 8.220253 6.865735 5.072242 4.653622 3.404636 40 H 6.951542 6.156804 5.889979 4.632703 3.404676 41 H 4.481571 3.742414 4.034328 2.678142 2.147181 42 H 2.758271 4.153798 6.487362 6.216879 7.367799 43 H 3.078042 4.113089 6.091157 6.147151 7.433768 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918116 13.235185 13.610271 12.727627 11.354127 33 H 11.055599 12.180029 12.174874 11.039767 9.791899 34 H 6.984631 8.246223 8.652018 7.899979 6.573122 35 H 8.102900 8.923343 8.717277 7.641341 6.671258 36 H 6.251250 7.320116 7.320573 6.249445 4.962139 37 H 2.923501 4.253715 5.283552 5.303805 4.304203 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610085 9.730567 9.775285 8.706454 7.439681 43 H 8.502353 9.727596 10.008362 9.124632 7.809178 31 32 33 34 35 31 C 0.000000 32 H 15.019085 0.000000 33 H 13.463582 4.165985 0.000000 34 H 10.039998 5.510459 6.080525 0.000000 35 H 9.822156 7.950836 7.025790 4.190722 0.000000 36 H 8.638326 6.873442 4.873709 3.970074 5.143678 37 H 6.623476 9.745319 9.774915 5.015284 7.510498 38 H 4.583317 11.782590 11.261564 6.924077 8.544026 39 H 2.675138 14.051049 13.152243 9.050228 9.876250 40 H 2.676101 13.192899 11.226396 8.483332 7.734742 41 H 4.596811 10.721471 8.920122 6.136564 5.917605 42 H 11.083066 5.194896 2.573191 4.782275 6.256882 43 H 11.371425 4.811154 3.529806 4.757747 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589657 2.280482 0.000000 39 H 8.309993 4.707681 2.454499 0.000000 40 H 6.579964 6.321472 4.956013 4.302101 0.000000 41 H 4.182941 4.775444 4.295504 4.955130 2.476303 42 H 2.492784 7.493908 8.823857 10.686081 8.984419 43 H 3.219974 6.969495 8.507359 10.579527 9.580709 41 42 43 41 H 0.000000 42 H 6.645277 0.000000 43 H 7.209469 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251306 0.0642734 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1516875457 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1175617457 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000000 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1914 1856. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3338 361. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001684 -0.000000257 0.000000074 2 9 -0.000000245 -0.000002628 -0.000000245 3 9 -0.000001409 0.000001105 -0.000000020 4 8 0.000001501 0.000000483 0.000000256 5 1 0.000001742 0.000000685 0.000000171 6 7 0.000000368 0.000001809 0.000000239 7 7 0.000001326 0.000001263 0.000000219 8 7 0.000000588 0.000001824 0.000000183 9 7 0.000000050 -0.000000027 0.000000026 10 7 -0.000001742 -0.000001414 -0.000000265 11 6 0.000001285 0.000001466 0.000000135 12 6 0.000000031 0.000002120 0.000000099 13 6 0.000000371 0.000001818 0.000000225 14 6 0.000000836 0.000001206 0.000000090 15 6 -0.000000414 -0.000000197 0.000000003 16 6 0.000000145 -0.000000920 -0.000000068 17 6 -0.000000300 -0.000001588 -0.000000097 18 6 -0.000001572 -0.000001542 -0.000000243 19 6 -0.000001875 -0.000000507 -0.000000216 20 6 -0.000001091 0.000000226 -0.000000080 21 6 -0.000000122 0.000000620 0.000000075 22 6 0.000000553 0.000000123 0.000000056 23 6 0.000001408 -0.000000717 0.000000091 24 6 0.000000539 -0.000000369 -0.000000016 25 6 0.000000005 -0.000000647 -0.000000036 26 6 0.000000534 -0.000000965 0.000000008 27 6 0.000000090 -0.000001153 -0.000000090 28 6 -0.000000876 -0.000001044 -0.000000180 29 6 -0.000001436 -0.000000755 -0.000000142 30 6 -0.000000976 -0.000000497 -0.000000114 31 6 -0.000001418 -0.000001253 -0.000000231 32 1 0.000001762 0.000001058 0.000000245 33 1 -0.000000669 0.000002512 0.000000118 34 1 0.000000911 -0.000001085 -0.000000007 35 1 -0.000001999 -0.000002055 -0.000000351 36 1 -0.000000549 0.000001167 -0.000000008 37 1 0.000002001 -0.000001085 0.000000105 38 1 0.000001340 -0.000001083 0.000000031 39 1 0.000000519 -0.000001420 -0.000000062 40 1 -0.000002216 -0.000000611 -0.000000231 41 1 -0.000001386 -0.000000268 -0.000000135 42 1 -0.000000288 0.000002206 0.000000128 43 1 0.000000994 0.000002395 0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002628 RMS 0.000001009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000047 Search for a local minimum. Step number 135 out of a maximum of 246 All quantities 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= -1.23D-11 DEPred=-4.35D-11 R= 2.82D-01 Trust test= 2.82D-01 RLast= 4.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-6.23200616D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.66029 0.33971 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 -0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 -0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56015 -0.00000 0.00000 -0.00000 -0.00000 2.56015 R8 2.49946 -0.00000 0.00000 -0.00000 0.00000 2.49946 R9 2.55993 0.00000 -0.00000 0.00000 0.00000 2.55993 R10 2.49640 0.00000 -0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 -0.00000 0.00000 -0.00000 2.53327 R12 2.74564 0.00000 -0.00000 0.00000 0.00000 2.74564 R13 2.45953 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0.02164 D91 0.00882 0.00000 -0.00000 0.00000 -0.00000 0.00882 D92 -3.12035 -0.00000 -0.00000 0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 0.00000 -0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 -0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 -0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 0.00000 0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 -0.00000 0.00000 3.12459 D100 -0.01075 0.00000 0.00000 -0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 -0.00000 0.00000 -3.13955 D103 3.13403 0.00000 0.00000 -0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 -0.00000 0.00000 -0.00419 D105 0.00326 0.00000 -0.00000 0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 -0.00000 0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 -0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 0.00000 -0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.990859D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702909 5.253412 7.299995 2 9 0 -1.095074 8.018786 3.886686 3 9 0 3.921159 9.708282 4.018129 4 8 0 3.114594 5.637898 4.848971 5 1 0 3.291234 5.419318 3.912282 6 7 0 5.238982 7.464274 0.932059 7 7 0 4.373465 6.037470 2.444558 8 7 0 4.968077 7.082782 3.068137 9 7 0 2.058799 7.509270 8.470581 10 7 0 -0.511750 9.399513 15.388665 11 6 0 4.559861 6.315731 1.166680 12 6 0 5.473086 7.920338 2.151329 13 6 0 4.956318 7.167500 4.518546 14 6 0 3.554952 6.926141 5.049148 15 6 0 2.442647 8.032172 4.944395 16 6 0 1.083261 7.559968 4.602659 17 6 0 0.139098 8.436392 4.210782 18 6 0 0.379457 9.855993 4.369485 19 6 0 1.668218 10.259577 4.336128 20 6 0 2.682313 9.397536 4.456976 21 6 0 3.103894 7.548827 6.300883 22 6 0 2.323034 6.880677 7.361971 23 6 0 1.047599 5.474326 8.868869 24 6 0 1.335568 6.724869 9.341059 25 6 0 0.939871 7.282833 10.648887 26 6 0 0.403886 6.470876 11.656257 27 6 0 0.026675 7.010268 12.875423 28 6 0 0.187858 8.381330 13.106338 29 6 0 0.728836 9.202117 12.110844 30 6 0 1.100471 8.651707 10.894262 31 6 0 -0.199044 8.944600 14.368624 32 1 0 4.193044 5.666424 0.385204 33 1 0 5.989592 8.831723 2.412203 34 1 0 0.852067 6.506216 4.686104 35 1 0 -0.453308 10.488419 4.671867 36 1 0 3.744900 8.323835 6.708299 37 1 0 0.485889 4.683641 9.344132 38 1 0 0.287525 5.404398 11.498605 39 1 0 -0.386094 6.374513 13.650273 40 1 0 0.854271 10.263555 12.291991 41 1 0 1.519908 9.281017 10.118601 42 1 0 5.344819 8.140559 4.805499 43 1 0 5.602131 6.386916 4.928613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208328 0.000000 3 F 5.961303 5.294740 0.000000 4 O 2.854505 4.931118 4.231888 0.000000 5 H 3.745251 5.098783 4.336268 0.977940 0.000000 6 N 7.611986 7.011246 4.036837 4.815691 4.105764 7 N 5.596595 5.992517 4.019398 2.743286 1.925499 8 N 5.649472 6.189340 2.981907 2.948637 2.508285 9 N 2.566286 5.587363 5.303618 4.211033 5.163806 10 N 9.355290 11.599232 12.207994 11.763726 12.728394 11 C 6.848960 6.502086 4.477510 4.013418 3.154568 12 C 6.916321 6.794255 3.014990 4.248447 3.757198 13 C 4.688802 6.143557 2.788825 2.416777 2.489217 14 C 3.360714 4.916089 2.989550 1.376066 1.905919 15 C 3.717200 3.692479 2.419361 2.488608 2.934683 16 C 3.602746 2.338435 3.607020 2.807372 3.151848 17 C 4.703202 1.342615 3.994847 4.134300 4.373534 18 C 5.614549 2.404717 3.562152 5.050070 5.326496 19 C 5.817852 3.585935 2.341109 4.869798 5.122688 20 C 5.120131 4.061383 1.350515 3.804656 4.061243 21 C 2.868783 4.866266 3.246865 2.399961 3.205514 22 C 1.742523 5.005633 4.661612 2.913114 3.869539 23 C 1.714526 5.990616 7.050773 4.523140 5.441018 24 C 2.542846 6.110027 6.627188 4.952302 5.916140 25 C 3.989467 7.099999 7.664061 6.408919 7.374513 26 C 4.706027 8.062824 9.010716 7.374342 8.331368 27 C 6.081258 9.114430 10.044797 8.708764 9.670903 28 C 6.767042 9.315542 9.914326 9.180212 10.145694 29 C 6.299631 8.506685 8.714308 8.433878 9.385727 30 C 4.982980 7.370694 7.506919 7.048778 7.999739 31 C 8.198037 10.560825 11.166559 10.608406 11.573450 32 H 7.361093 6.764480 5.441386 4.592286 3.648918 33 H 7.420948 7.281996 2.761479 4.940038 4.601726 34 H 3.020907 2.591968 4.485392 2.428894 2.780230 35 H 6.241925 2.669730 4.491319 6.024023 6.347783 36 H 3.734612 5.610696 3.030639 3.326957 4.057060 37 H 2.446277 6.588350 8.087917 5.294068 6.157611 38 H 4.433332 8.166267 9.363985 7.229416 8.159337 39 H 6.778409 9.926425 11.065470 9.500544 10.452924 40 H 7.123323 8.915609 8.841432 9.050100 9.981229 41 H 4.919312 6.875182 6.569956 6.601844 7.521218 42 H 5.274622 6.506249 2.259317 3.352478 3.524230 43 H 4.702363 6.971454 3.832247 2.599079 2.703594 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181986 6.620938 6.150788 0.000000 10 N 15.678314 14.237926 13.681782 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410899 12 C 1.322655 2.200078 1.340549 7.194393 14.602510 13 C 3.609829 2.432717 1.452929 4.912332 12.370979 14 C 4.480621 2.871164 2.438414 3.779513 11.382497 15 C 4.923498 3.735783 3.286256 3.585353 10.939875 16 C 5.545492 4.219104 4.204077 3.989369 11.057392 17 C 6.140347 5.177281 5.143631 4.763475 11.238162 18 C 6.414920 5.851372 5.517213 5.014608 11.064582 19 C 5.670252 5.359345 4.752778 4.981008 11.298254 20 C 4.764357 4.266129 3.537185 4.479212 11.388760 21 C 5.778409 4.332118 3.760720 2.408605 9.954180 22 C 7.084285 5.394090 5.047188 1.301525 8.877407 23 C 9.193505 7.256051 7.183715 2.306981 7.768295 24 C 9.300249 7.567236 7.257601 1.376982 6.865846 25 C 10.626947 8.980618 8.586863 2.459327 5.390087 26 C 11.805651 10.039959 9.744848 3.737048 4.831788 27 C 13.039103 11.342128 10.982057 4.876594 3.509242 28 C 13.212415 11.691301 11.193846 5.074559 2.595220 29 C 12.178947 10.804415 10.209471 4.229190 3.510289 30 C 10.852776 9.431024 8.869505 2.845660 4.833025 31 C 14.570682 13.097427 12.564494 6.476491 1.159833 32 H 2.150652 2.100278 3.131275 8.562968 16.160906 33 H 2.150385 3.228120 2.128975 7.341932 14.525096 34 H 5.852841 4.200534 4.460020 4.096900 11.170317 35 H 7.452099 6.933223 6.600131 5.442081 10.772135 36 H 6.027940 4.878733 4.035734 2.571399 9.727534 37 H 10.054192 8.034314 8.076756 3.349824 7.731178 38 H 11.849553 9.953463 9.787610 4.091067 5.633148 39 H 13.949266 12.179287 11.880673 5.839040 3.491191 40 H 12.494387 11.279027 10.588682 4.862113 3.493132 41 H 10.075943 8.806493 8.150530 2.479004 5.649358 42 H 3.933459 3.307651 2.068636 4.962789 12.160911 43 H 4.155120 2.793253 2.085096 5.134240 12.484709 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056599 3.614557 1.517768 0.000000 15 C 4.658314 4.122777 2.692127 1.572100 0.000000 16 C 5.043890 5.040779 3.893800 2.590433 1.479085 17 C 5.771214 5.741001 4.991034 3.827763 2.451106 18 C 6.345643 5.883200 5.310167 4.373756 2.813111 19 C 5.827600 4.972164 4.517281 3.896146 2.435377 20 C 4.883519 3.909801 3.185585 2.686997 1.469433 21 C 5.477262 4.792691 2.598770 1.469024 1.584592 22 C 6.610914 6.176934 3.886067 2.620847 2.680471 23 C 8.506919 8.407929 6.088533 4.794252 4.887764 24 C 8.796814 8.380956 6.046684 4.835977 4.718615 25 C 10.195678 9.652199 7.329817 6.190553 5.946518 26 C 11.283945 10.869287 8.494518 7.334192 7.186327 27 C 12.574849 12.062248 9.703788 8.585243 8.353588 28 C 12.881635 12.172032 9.897563 8.852864 8.474863 29 C 11.949172 11.105981 8.924924 7.939430 7.460826 30 C 10.585368 9.802731 7.597379 6.570191 6.130757 31 C 14.277586 13.508682 11.258769 10.247893 9.829912 32 H 1.080213 3.136533 4.463221 4.873030 5.426498 33 H 3.150503 1.079563 2.876452 4.063520 4.430812 34 H 5.115698 5.456981 4.160559 2.759298 2.219280 35 H 7.404696 6.933275 6.349494 5.375715 3.807095 36 H 5.950309 4.890339 2.756748 2.177707 2.211852 37 H 9.280715 9.331921 7.031398 5.735402 5.865088 38 H 11.217488 10.981419 8.580639 7.388320 7.382914 39 H 13.427808 12.997896 10.609365 9.477104 9.302792 40 H 12.372924 11.386710 9.318733 8.419666 7.841504 41 H 9.908134 8.997583 6.901919 5.948630 5.402173 42 H 4.145740 2.666378 1.086333 2.176649 2.907515 43 H 3.904297 3.175113 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448525 0.000000 19 C 2.775087 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336453 0.000000 21 C 2.639516 3.734476 4.059048 3.642745 2.644891 22 C 3.100367 4.137610 4.645963 4.582737 3.860395 23 C 4.748865 5.594371 6.315844 6.620388 6.126064 24 C 4.818037 5.539007 5.952700 6.136298 5.728100 25 C 6.054274 6.589471 6.809266 7.017294 6.771102 26 C 7.169443 7.705093 8.034716 8.338890 8.098531 27 C 8.358060 8.781941 8.976280 9.282900 9.144491 28 C 8.590048 8.895860 8.862502 9.090427 9.059052 29 C 7.693836 7.958964 7.776778 7.902333 7.901642 30 C 6.385644 6.755701 6.674045 6.776186 6.670617 31 C 9.946637 10.176167 10.057241 10.289160 10.331899 32 H 5.571642 6.224328 6.926069 6.563658 5.725630 33 H 5.521553 6.133470 6.029402 4.941106 3.929292 34 H 1.082038 2.111833 3.397737 3.856982 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478726 4.387718 4.375360 3.699581 2.711158 37 H 5.577784 6.368256 7.177163 7.587428 7.136482 38 H 7.268682 7.894769 8.405326 8.762428 8.441841 39 H 9.242490 9.676320 9.941821 10.298894 10.152364 40 H 8.153996 8.316005 7.947180 7.997392 8.091921 41 H 5.794678 6.125549 5.889276 5.866564 5.780896 42 H 4.305707 5.247927 5.271399 4.269420 2.964861 43 H 4.680009 5.878807 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093608 4.721436 3.029358 2.508522 1.400482 27 C 7.279005 5.973962 4.410655 3.779733 2.421918 28 C 7.450540 6.309413 5.210179 4.270647 2.794868 29 C 6.490757 5.521083 4.950600 3.765181 2.421881 30 C 5.131197 4.136217 3.768390 2.486044 1.399935 31 C 8.828705 7.727474 6.621498 5.706019 4.230254 32 H 6.302773 7.324386 9.050044 9.460065 10.887566 33 H 5.009481 6.461457 8.796815 8.608590 9.784769 34 H 2.960621 3.076399 4.312604 4.685104 6.013786 35 H 4.893729 5.287773 6.708851 6.258254 6.923980 36 H 1.085133 2.128778 4.479196 3.910626 4.947738 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288626 4.840913 2.738268 2.738072 2.162428 39 H 8.220254 6.865735 5.072242 4.653622 3.404636 40 H 6.951542 6.156803 5.889979 4.632703 3.404676 41 H 4.481570 3.742413 4.034329 2.678142 2.147181 42 H 2.758272 4.153798 6.487362 6.216878 7.367797 43 H 3.078043 4.113090 6.091157 6.147150 7.433765 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918116 13.235186 13.610271 12.727628 11.354128 33 H 11.055598 12.180027 12.174871 11.039764 9.791896 34 H 6.984637 8.246229 8.652027 7.899990 6.573132 35 H 8.102909 8.923355 8.717294 7.641363 6.671277 36 H 6.251250 7.320115 7.320571 6.249442 4.962136 37 H 2.923501 4.253715 5.283552 5.303805 4.304203 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610084 9.730565 9.775282 8.706450 7.439677 43 H 8.502352 9.727593 10.008357 9.124626 7.809173 31 32 33 34 35 31 C 0.000000 32 H 15.019086 0.000000 33 H 13.463580 4.165985 0.000000 34 H 10.040008 5.510455 6.080524 0.000000 35 H 9.822176 7.950831 7.025787 4.190722 0.000000 36 H 8.638324 6.873442 4.873708 3.970075 5.143679 37 H 6.623476 9.745319 9.774915 5.015286 7.510500 38 H 4.583317 11.782590 11.261564 6.924080 8.544031 39 H 2.675138 14.051049 13.152242 9.050233 9.876261 40 H 2.676101 13.192900 11.226392 8.483344 7.734767 41 H 4.596811 10.721472 8.920119 6.136576 5.917628 42 H 11.083062 5.194896 2.573190 4.782275 6.256883 43 H 11.371420 4.811154 3.529806 4.757746 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589657 2.280481 0.000000 39 H 8.309993 4.707681 2.454499 0.000000 40 H 6.579960 6.321473 4.956013 4.302101 0.000000 41 H 4.182936 4.775444 4.295504 4.955130 2.476303 42 H 2.492785 7.493909 8.823857 10.686080 8.984414 43 H 3.219975 6.969496 8.507359 10.579525 9.580701 41 42 43 41 H 0.000000 42 H 6.645272 0.000000 43 H 7.209462 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251304 0.0642734 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1515655177 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1174397199 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 5.66D-15 for 1225 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1806 1313. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 2 cycles NFock= 2 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 0.000001769 -0.000000253 0.000000111 2 9 -0.000000302 -0.000002617 -0.000000214 3 9 -0.000001362 0.000001126 -0.000000111 4 8 0.000001510 0.000000516 0.000000238 5 1 0.000001735 0.000000649 0.000000154 6 7 0.000000369 0.000001791 0.000000310 7 7 0.000001277 0.000001252 0.000000178 8 7 0.000000630 0.000001862 0.000000228 9 7 -0.000000002 -0.000000023 -0.000000099 10 7 -0.000001798 -0.000001409 -0.000000298 11 6 0.000001266 0.000001464 0.000000084 12 6 0.000000063 0.000002152 0.000000028 13 6 0.000000407 0.000001834 0.000000268 14 6 0.000000708 0.000001168 0.000000132 15 6 -0.000000415 -0.000000211 -0.000000024 16 6 0.000000173 -0.000000909 -0.000000092 17 6 -0.000000192 -0.000001649 -0.000000082 18 6 -0.000001631 -0.000001519 -0.000000226 19 6 -0.000001948 -0.000000374 -0.000000226 20 6 -0.000001078 0.000000087 0.000000003 21 6 -0.000000070 0.000000635 0.000000040 22 6 0.000000552 0.000000181 0.000000085 23 6 0.000001397 -0.000000771 0.000000110 24 6 0.000000554 -0.000000357 -0.000000002 25 6 0.000000020 -0.000000671 -0.000000013 26 6 0.000000581 -0.000000993 0.000000027 27 6 0.000000122 -0.000001208 -0.000000088 28 6 -0.000000900 -0.000001031 -0.000000188 29 6 -0.000001477 -0.000000716 -0.000000203 30 6 -0.000001001 -0.000000463 -0.000000118 31 6 -0.000001379 -0.000001239 -0.000000171 32 1 0.000001746 0.000001064 0.000000257 33 1 -0.000000666 0.000002484 0.000000124 34 1 0.000000921 -0.000001028 -0.000000003 35 1 -0.000001977 -0.000002079 -0.000000323 36 1 -0.000000547 0.000001143 0.000000006 37 1 0.000001994 -0.000001094 0.000000122 38 1 0.000001384 -0.000001083 0.000000047 39 1 0.000000546 -0.000001429 -0.000000047 40 1 -0.000002266 -0.000000603 -0.000000250 41 1 -0.000001419 -0.000000265 -0.000000146 42 1 -0.000000284 0.000002191 0.000000123 43 1 0.000000993 0.000002395 0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002617 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000048 Search for a local minimum. Step number 136 out of a maximum of 246 All quantities 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= 8.64D-12 DEPred=-6.99D-12 R=-1.24D+00 Trust test=-1.24D+00 RLast= 1.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-4.10857082D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846760D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56015 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 -0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 -0.00000 0.00000 0.00000 0.00000 2.79506 R24 2.77683 0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 -0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 -0.00000 0.00000 0.00000 0.00000 2.79148 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 -0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86584 -0.00000 0.00000 -0.00000 -0.00000 1.86584 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 -0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 -0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 -0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 -0.00000 0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 -0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00703 -0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 -0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 0.00000 0.00000 -0.00000 -0.00000 2.11061 A26 2.02757 0.00000 0.00000 0.00000 0.00000 2.02757 A27 2.16568 -0.00000 0.00000 0.00000 0.00000 2.16568 A28 1.94971 0.00000 0.00000 -0.00000 -0.00000 1.94970 A29 2.07594 -0.00000 0.00000 -0.00000 -0.00000 2.07593 A30 2.09361 -0.00000 0.00000 0.00000 0.00000 2.09361 A31 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A32 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A33 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A34 2.10872 -0.00000 0.00000 0.00000 0.00000 2.10872 A35 2.07580 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A36 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A37 2.03576 -0.00000 0.00000 -0.00000 -0.00000 2.03575 A38 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A39 2.16897 -0.00000 0.00000 0.00000 0.00000 2.16898 A40 2.12817 -0.00000 0.00000 0.00000 0.00000 2.12817 A41 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 A42 2.11561 -0.00000 0.00000 0.00000 0.00000 2.11561 A43 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A44 2.19278 -0.00000 0.00000 -0.00000 -0.00000 2.19278 A45 2.02782 0.00000 0.00000 0.00000 0.00000 2.02782 A46 2.13210 -0.00000 0.00000 -0.00000 -0.00000 2.13210 A47 1.92843 -0.00000 0.00000 0.00000 0.00000 1.92843 A48 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A49 1.99223 0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19564 -0.00000 0.00000 -0.00000 -0.00000 2.19564 A51 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A52 1.93193 -0.00000 0.00000 -0.00000 -0.00000 1.93193 A53 2.10260 0.00000 0.00000 0.00000 0.00000 2.10261 A54 2.24859 0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99686 0.00000 0.00000 0.00000 0.00000 1.99686 A56 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A57 2.20841 -0.00000 0.00000 -0.00000 -0.00000 2.20841 A58 2.11860 -0.00000 0.00000 -0.00000 -0.00000 2.11860 A59 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A60 2.07686 0.00000 0.00000 0.00000 0.00000 2.07686 A61 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A62 2.10217 -0.00000 0.00000 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3.12251 -0.00000 0.00000 -0.00000 -0.00000 3.12251 D5 -0.85005 -0.00000 0.00000 -0.00000 -0.00000 -0.85005 D6 1.68447 0.00000 0.00000 -0.00000 -0.00000 1.68446 D7 2.90724 -0.00000 0.00000 -0.00000 -0.00000 2.90724 D8 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D9 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D10 0.00716 0.00000 0.00000 0.00000 0.00000 0.00716 D11 -3.13134 -0.00000 0.00000 0.00000 0.00000 -3.13134 D12 -0.00068 -0.00000 0.00000 0.00000 0.00000 -0.00068 D13 3.11911 -0.00000 0.00000 0.00000 0.00000 3.11911 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13676 0.00000 0.00000 0.00000 0.00000 -3.13676 D16 -0.00433 0.00000 0.00000 -0.00000 -0.00000 -0.00433 D17 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13432 D18 -3.12111 0.00000 0.00000 -0.00000 -0.00000 -3.12112 D19 0.01754 0.00000 0.00000 -0.00000 -0.00000 0.01753 D20 -0.84123 0.00000 0.00000 0.00001 0.00001 -0.84123 D21 -2.99319 0.00000 0.00000 0.00001 0.00001 -2.99318 D22 1.21679 0.00000 0.00000 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-2.58419 D41 2.44759 -0.00000 0.00000 0.00001 0.00001 2.44760 D42 -0.10265 -0.00000 0.00000 0.00000 0.00000 -0.10265 D43 0.07933 0.00000 0.00000 -0.00000 -0.00000 0.07932 D44 2.67346 0.00000 0.00000 -0.00000 -0.00000 2.67345 D45 -2.39486 0.00000 0.00000 -0.00000 -0.00000 -2.39486 D46 0.19927 0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89190 -0.00000 0.00000 -0.00001 -0.00001 -2.89190 D48 0.26651 0.00000 0.00000 -0.00000 -0.00000 0.26651 D49 -0.27040 -0.00000 0.00000 -0.00000 -0.00000 -0.27040 D50 2.88801 0.00000 0.00000 -0.00000 -0.00000 2.88801 D51 2.28729 -0.00000 0.00000 -0.00001 -0.00001 2.28729 D52 -0.83749 -0.00000 0.00000 -0.00000 -0.00000 -0.83749 D53 0.05086 0.00000 0.00000 0.00001 0.00001 0.05087 D54 3.08344 0.00000 0.00000 0.00001 0.00001 3.08345 D55 -2.52205 0.00000 0.00000 0.00001 0.00001 -2.52204 D56 0.51054 0.00000 0.00000 0.00000 0.00000 0.51054 D57 1.21009 0.00000 0.00000 0.00001 0.00001 1.21010 D58 -2.04052 0.00000 0.00000 0.00001 0.00001 -2.04051 D59 -0.22674 0.00000 0.00000 0.00000 0.00000 -0.22673 D60 -2.56738 0.00000 0.00000 0.00000 0.00000 -2.56738 D61 2.28238 0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 0.00000 0.00000 0.00000 0.00000 -0.05827 D63 3.13135 0.00000 0.00000 0.00000 0.00000 3.13135 D64 -0.20466 0.00000 0.00000 0.00000 0.00000 -0.20465 D65 -0.02725 0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 -0.00000 0.00000 0.00000 0.00000 -2.84012 D68 0.47926 -0.00000 0.00000 0.00000 0.00000 0.47926 D69 0.49219 0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47161 0.00000 0.00000 0.00000 0.00000 -2.47161 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 0.00000 -0.00000 -0.00000 2.69418 D73 2.77576 0.00000 0.00000 -0.00000 -0.00000 2.77575 D74 -0.25339 0.00000 0.00000 -0.00000 -0.00000 -0.25340 D75 -0.06644 0.00000 0.00000 0.00003 0.00003 -0.06641 D76 3.05895 0.00000 0.00000 0.00003 0.00003 3.05898 D77 1.26687 0.00000 0.00000 0.00003 0.00003 1.26690 D78 -1.89092 0.00000 0.00000 0.00002 0.00002 -1.89090 D79 -2.68230 0.00000 0.00000 0.00003 0.00003 -2.68227 D80 0.44309 0.00000 0.00000 0.00002 0.00002 0.44312 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D83 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12162 D84 0.00999 -0.00000 0.00000 0.00000 0.00000 0.00999 D85 -2.95341 0.00000 0.00000 0.00002 0.00002 -2.95340 D86 0.18858 0.00000 0.00000 0.00002 0.00002 0.18860 D87 0.19858 0.00000 0.00000 0.00002 0.00002 0.19859 D88 -2.94261 0.00000 0.00000 0.00002 0.00002 -2.94259 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02164 0.00000 0.00000 0.00000 0.00000 0.02165 D91 0.00882 0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12035 0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13578 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.444662D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702951 5.253394 7.300008 2 9 0 -1.095078 8.018820 3.886754 3 9 0 3.921170 9.708272 4.018120 4 8 0 3.114590 5.637893 4.848963 5 1 0 3.291218 5.419319 3.912270 6 7 0 5.238970 7.464272 0.932044 7 7 0 4.373437 6.037476 2.444540 8 7 0 4.968069 7.082775 3.068121 9 7 0 2.058813 7.509264 8.470580 10 7 0 -0.511816 9.399530 15.388629 11 6 0 4.559832 6.315739 1.166662 12 6 0 5.473088 7.920327 2.151314 13 6 0 4.956322 7.167485 4.518531 14 6 0 3.554958 6.926133 5.049142 15 6 0 2.442660 8.032172 4.944406 16 6 0 1.083266 7.559979 4.602688 17 6 0 0.139103 8.436414 4.210832 18 6 0 0.379476 9.856012 4.369539 19 6 0 1.668240 10.259585 4.336164 20 6 0 2.682330 9.397535 4.456990 21 6 0 3.103917 7.548815 6.300885 22 6 0 2.323059 6.880666 7.361975 23 6 0 1.047634 5.474311 8.868879 24 6 0 1.335587 6.724861 9.341061 25 6 0 0.939875 7.282830 10.648881 26 6 0 0.403912 6.470871 11.656261 27 6 0 0.026684 7.010268 12.875420 28 6 0 0.187828 8.381338 13.106316 29 6 0 0.728784 9.202127 12.110813 30 6 0 1.100437 8.651712 10.894239 31 6 0 -0.199093 8.944614 14.368595 32 1 0 4.193000 5.666441 0.385184 33 1 0 5.989608 8.831703 2.412190 34 1 0 0.852065 6.506229 4.686131 35 1 0 -0.453279 10.488443 4.671940 36 1 0 3.744933 8.323815 6.708300 37 1 0 0.485929 4.683624 9.344144 38 1 0 0.287583 5.404387 11.498623 39 1 0 -0.386068 6.374512 13.650278 40 1 0 0.854188 10.263571 12.291947 41 1 0 1.519857 9.281024 10.118570 42 1 0 5.344831 8.140541 4.805485 43 1 0 5.602133 6.386896 4.928589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208344 0.000000 3 F 5.961311 5.294738 0.000000 4 O 2.854503 4.931122 4.231886 0.000000 5 H 3.745249 5.098789 4.336262 0.977940 0.000000 6 N 7.611990 7.011277 4.036830 4.815694 4.105767 7 N 5.596593 5.992525 4.019384 2.743285 1.925499 8 N 5.649469 6.189353 2.981900 2.948638 2.508287 9 N 2.566286 5.587319 5.303623 4.211034 5.163805 10 N 9.355288 11.599124 12.207996 11.763728 12.728392 11 C 6.848962 6.502107 4.477497 4.013420 3.154570 12 C 6.916322 6.794281 3.014989 4.248450 3.757202 13 C 4.688793 6.143562 2.788826 2.416778 2.489219 14 C 3.360711 4.916090 2.989552 1.376066 1.905919 15 C 3.717209 3.692479 2.419361 2.488608 2.934682 16 C 3.602760 2.338435 3.607019 2.807373 3.151850 17 C 4.703217 1.342615 3.994846 4.134302 4.373537 18 C 5.614563 2.404717 3.562151 5.050071 5.326498 19 C 5.817863 3.585934 2.341110 4.869798 5.122688 20 C 5.120141 4.061383 1.350515 3.804655 4.061240 21 C 2.868782 4.866261 3.246872 2.399962 3.205514 22 C 1.742523 5.005618 4.661619 2.913114 3.869539 23 C 1.714526 5.990601 7.050780 4.523139 5.441017 24 C 2.542846 6.109985 6.627193 4.952302 5.916139 25 C 3.989467 7.099935 7.664065 6.408920 7.374512 26 C 4.706027 8.062776 9.010720 7.374343 8.331368 27 C 6.081258 9.114365 10.044801 8.708765 9.670903 28 C 6.767041 9.315449 9.914329 9.180213 10.145693 29 C 6.299630 8.506576 8.714310 8.433879 9.385725 30 C 4.982979 7.370596 7.506921 7.048779 7.999736 31 C 8.198036 10.560723 11.166561 10.608407 11.573449 32 H 7.361096 6.764499 5.441370 4.592287 3.648919 33 H 7.420950 7.282026 2.761489 4.940042 4.601730 34 H 3.020920 2.591969 4.485390 2.428897 2.780234 35 H 6.241939 2.669730 4.491320 6.024024 6.347785 36 H 3.734608 5.610691 3.030652 3.326957 4.057061 37 H 2.446277 6.588340 8.087924 5.294067 6.157609 38 H 4.433331 8.166245 9.363990 7.229417 8.159338 39 H 6.778409 9.926371 11.065475 9.500545 10.452924 40 H 7.123322 8.915482 8.841434 9.050101 9.981226 41 H 4.919311 6.875069 6.569958 6.601844 7.521214 42 H 5.274613 6.506251 2.259322 3.352478 3.524232 43 H 4.702348 6.971458 3.832249 2.599080 2.703597 6 7 8 9 10 6 N 0.000000 7 N 2.252230 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181990 6.620936 6.150790 0.000000 10 N 15.678317 14.237926 13.681791 7.618441 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410896 12 C 1.322655 2.200078 1.340549 7.194398 14.602521 13 C 3.609829 2.432717 1.452929 4.912338 12.370998 14 C 4.480624 2.871162 2.438415 3.779514 11.382501 15 C 4.923506 3.735778 3.286257 3.585341 10.939853 16 C 5.545509 4.219105 4.204083 3.989342 11.057339 17 C 6.140371 5.177284 5.143640 4.763438 11.238080 18 C 6.414942 5.851373 5.517220 5.014571 11.064497 19 C 5.670267 5.359342 4.752781 4.980985 11.298200 20 C 4.764364 4.266122 3.537184 4.479201 11.388736 21 C 5.778413 4.332115 3.760720 2.408606 9.954183 22 C 7.084289 5.394088 5.047188 1.301525 8.877408 23 C 9.193509 7.256049 7.183715 2.306981 7.768293 24 C 9.300253 7.567234 7.257603 1.376982 6.865845 25 C 10.626950 8.980616 8.586867 2.459327 5.390087 26 C 11.805654 10.039958 9.744850 3.737047 4.831788 27 C 13.039106 11.342127 10.982061 4.876594 3.509241 28 C 13.212417 11.691300 11.193853 5.074560 2.595220 29 C 12.178950 10.804414 10.209480 4.229192 3.510289 30 C 10.852779 9.431022 8.869513 2.845662 4.833025 31 C 14.570685 13.097426 12.564502 6.476492 1.159833 32 H 2.150652 2.100278 3.131275 8.562965 16.160897 33 H 2.150385 3.228120 2.128975 7.341940 14.525113 34 H 5.852859 4.200538 4.460028 4.096873 11.170265 35 H 7.452123 6.933225 6.600138 5.442038 10.772028 36 H 6.027943 4.878731 4.035733 2.571405 9.727548 37 H 10.054195 8.034312 8.076755 3.349824 7.731174 38 H 11.849555 9.953462 9.787609 4.091064 5.633148 39 H 13.949269 12.179287 11.880676 5.839039 3.491191 40 H 12.494390 11.279025 10.588694 4.862116 3.493132 41 H 10.075945 8.806490 8.150540 2.479008 5.649359 42 H 3.933459 3.307650 2.068635 4.962795 12.160933 43 H 4.155117 2.793257 2.085096 5.134251 12.484742 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537230 0.000000 14 C 4.056600 3.614561 1.517768 0.000000 15 C 4.658316 4.122786 2.692126 1.572100 0.000000 16 C 5.043899 5.040796 3.893802 2.590433 1.479085 17 C 5.771228 5.741023 4.991037 3.827764 2.451106 18 C 6.345654 5.883220 5.310169 4.373755 2.813111 19 C 5.827604 4.972179 4.517281 3.896145 2.435376 20 C 4.883517 3.909810 3.185585 2.686997 1.469433 21 C 5.477263 4.792696 2.598769 1.469024 1.584592 22 C 6.610915 6.176938 3.886067 2.620847 2.680469 23 C 8.506919 8.407932 6.088531 4.794251 4.887764 24 C 8.796813 8.380961 6.046687 4.835977 4.718606 25 C 10.195677 9.652205 7.329825 6.190554 5.946504 26 C 11.283945 10.869291 8.494522 7.334192 7.186317 27 C 12.574849 12.062254 9.703795 8.585244 8.353575 28 C 12.881633 12.172041 9.897577 8.852866 8.474844 29 C 11.949168 11.105992 8.924942 7.939434 7.460802 30 C 10.585364 9.802741 7.597396 6.570194 6.130734 31 C 14.277583 13.508692 11.258786 10.247896 9.829891 32 H 1.080213 3.136533 4.463221 4.873030 5.426497 33 H 3.150503 1.079563 2.876452 4.063526 4.430825 34 H 5.115710 5.456997 4.160561 2.759298 2.219280 35 H 7.404708 6.933296 6.349494 5.375713 3.807095 36 H 5.950309 4.890342 2.756746 2.177708 2.211852 37 H 9.280717 9.331924 7.031395 5.735401 5.865089 38 H 11.217490 10.981420 8.580636 7.388318 7.382910 39 H 13.427808 12.997900 10.609370 9.477104 9.302782 40 H 12.372919 11.386723 9.318757 8.419671 7.841476 41 H 9.908129 8.997595 6.901940 5.948634 5.402146 42 H 4.145740 2.666378 1.086333 2.176649 2.907513 43 H 3.904298 3.175110 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440255 2.729899 2.349678 1.336453 0.000000 21 C 2.639514 3.734472 4.059044 3.642743 2.644892 22 C 3.100358 4.137598 4.645952 4.582731 3.860395 23 C 4.748859 5.594362 6.315836 6.620386 6.126066 24 C 4.818014 5.538974 5.952669 6.136279 5.728093 25 C 6.054240 6.589421 6.809217 7.017263 6.771089 26 C 7.169419 7.705057 8.034680 8.338867 8.098522 27 C 8.358029 8.781892 8.976231 9.282870 9.144478 28 C 8.590002 8.895789 8.862430 9.090380 9.059031 29 C 7.693780 7.958879 7.776690 7.902276 7.901616 30 C 6.385592 6.755623 6.673966 6.776135 6.670593 31 C 9.946587 10.176090 10.057162 10.289109 10.331876 32 H 5.571649 6.224340 6.926078 6.563660 5.725626 33 H 5.521572 6.133496 6.029429 4.941129 3.929309 34 H 1.082038 2.111833 3.397737 3.856981 3.429581 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478724 4.387714 4.375355 3.699580 2.711162 37 H 5.577781 6.368250 7.177159 7.587429 7.136485 38 H 7.268672 7.894753 8.405309 8.762418 8.441838 39 H 9.242465 9.676279 9.941780 10.298869 10.152353 40 H 8.153931 8.315905 7.947075 7.997323 8.091889 41 H 5.794615 6.125457 5.889180 5.866500 5.780866 42 H 4.305707 5.247928 5.271398 4.269419 2.964860 43 H 4.680011 5.878809 6.294716 5.551956 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217240 1.367388 0.000000 25 C 4.864041 3.588689 2.539835 1.475911 0.000000 26 C 6.093607 4.721435 3.029358 2.508522 1.400482 27 C 7.279005 5.973961 4.410655 3.779733 2.421918 28 C 7.450542 6.309413 5.210178 4.270646 2.794867 29 C 6.490760 5.521084 4.950598 3.765181 2.421881 30 C 5.131200 4.136218 3.768388 2.486044 1.399935 31 C 8.828708 7.727474 6.621496 5.706019 4.230254 32 H 6.302773 7.324386 9.050045 9.460062 10.887562 33 H 5.009488 6.461463 8.796819 8.608597 9.784779 34 H 2.960617 3.076388 4.312595 4.685079 6.013752 35 H 4.893723 5.287759 6.708841 6.258217 6.923919 36 H 1.085133 2.128779 4.479196 3.910631 4.947745 37 H 4.931999 3.482963 1.080081 2.211013 2.943515 38 H 6.288623 4.840910 2.738269 2.738072 2.162428 39 H 8.220253 6.865734 5.072242 4.653621 3.404636 40 H 6.951547 6.156805 5.889977 4.632703 3.404676 41 H 4.481575 3.742415 4.034326 2.678142 2.147181 42 H 2.758270 4.153797 6.487360 6.216882 7.367807 43 H 3.078041 4.113089 6.091154 6.147157 7.433780 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399684 0.000000 29 C 2.787817 2.425246 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435387 2.454557 3.720984 32 H 11.918115 13.235182 13.610264 12.727618 11.354119 33 H 11.055604 12.180036 12.174886 11.039782 9.791913 34 H 6.984612 8.246197 8.651981 7.899935 6.573081 35 H 8.102864 8.923293 8.717203 7.641251 6.671178 36 H 6.251252 7.320120 7.320582 6.249459 4.962153 37 H 2.923501 4.253714 5.283549 5.303801 4.304200 38 H 1.084329 2.131312 3.384799 3.871985 3.401636 39 H 2.146964 1.083953 2.156989 3.407089 3.871833 40 H 3.871876 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145007 1.083332 42 H 8.610087 9.730573 9.775298 8.706473 7.439697 43 H 8.502360 9.727608 10.008383 9.124660 7.809202 31 32 33 34 35 31 C 0.000000 32 H 15.019077 0.000000 33 H 13.463596 4.165985 0.000000 34 H 10.039958 5.510466 6.080542 0.000000 35 H 9.822074 7.950842 7.025814 4.190722 0.000000 36 H 8.638337 6.873441 4.873713 3.970072 5.143672 37 H 6.623473 9.745320 9.774919 5.015280 7.510494 38 H 4.583317 11.782592 11.261565 6.924069 8.544009 39 H 2.675138 14.051047 13.152249 9.050207 9.876209 40 H 2.676101 13.192887 11.226415 8.483281 7.734633 41 H 4.596811 10.721460 8.920139 6.136516 5.917509 42 H 11.083081 5.194896 2.573190 4.782276 6.256881 43 H 11.371450 4.811157 3.529799 4.757748 7.318236 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589653 2.280486 0.000000 39 H 8.309995 4.707682 2.454499 0.000000 40 H 6.579983 6.321468 4.956013 4.302101 0.000000 41 H 4.182961 4.775440 4.295504 4.955130 2.476303 42 H 2.492782 7.493906 8.823852 10.686085 8.984444 43 H 3.219972 6.969491 8.507356 10.579535 9.580743 41 42 43 41 H 0.000000 42 H 6.645299 0.000000 43 H 7.209499 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251317 0.0642736 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1524337534 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1183079347 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000012 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1874 1313. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2234 212. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001604 -0.000000341 0.000000091 2 9 -0.000000068 -0.000002599 -0.000000198 3 9 -0.000001583 0.000000996 0.000000047 4 8 0.000001461 0.000000422 0.000000202 5 1 0.000001741 0.000000748 0.000000245 6 7 0.000000359 0.000001921 0.000000025 7 7 0.000001470 0.000001373 0.000000309 8 7 0.000000491 0.000001719 0.000000106 9 7 0.000000019 0.000000063 0.000000267 10 7 -0.000001719 -0.000001394 -0.000000196 11 6 0.000001266 0.000001416 0.000000295 12 6 0.000000009 0.000001996 0.000000290 13 6 0.000000357 0.000001848 0.000000064 14 6 0.000000953 0.000001173 0.000000005 15 6 -0.000000235 -0.000000101 0.000000036 16 6 0.000000118 -0.000000990 -0.000000057 17 6 -0.000000733 -0.000001553 -0.000000225 18 6 -0.000001492 -0.000001499 -0.000000310 19 6 -0.000001699 -0.000000741 -0.000000191 20 6 -0.000001010 0.000000576 -0.000000142 21 6 -0.000000102 0.000000640 0.000000139 22 6 0.000000495 0.000000004 -0.000000024 23 6 0.000001464 -0.000000583 0.000000061 24 6 0.000000483 -0.000000486 -0.000000020 25 6 0.000000011 -0.000000628 -0.000000089 26 6 0.000000543 -0.000000947 -0.000000032 27 6 0.000000092 -0.000001081 -0.000000067 28 6 -0.000000886 -0.000001024 -0.000000086 29 6 -0.000001462 -0.000000775 -0.000000079 30 6 -0.000000973 -0.000000559 -0.000000135 31 6 -0.000001428 -0.000001314 -0.000000397 32 1 0.000001766 0.000001052 0.000000203 33 1 -0.000000664 0.000002548 0.000000101 34 1 0.000000889 -0.000001231 -0.000000011 35 1 -0.000002039 -0.000002038 -0.000000313 36 1 -0.000000520 0.000001208 0.000000005 37 1 0.000002049 -0.000001050 0.000000070 38 1 0.000001343 -0.000001079 0.000000034 39 1 0.000000528 -0.000001420 -0.000000069 40 1 -0.000002205 -0.000000615 -0.000000233 41 1 -0.000001378 -0.000000263 -0.000000143 42 1 -0.000000296 0.000002212 0.000000149 43 1 0.000000978 0.000002394 0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002599 RMS 0.000001011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000069 Search for a local minimum. Step number 137 out of a maximum of 246 All quantities 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= 1.09D-11 DEPred=-1.44D-11 R=-7.55D-01 Trust test=-7.55D-01 RLast= 8.37D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.06625814D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846736D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 -0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54456 0.00000 0.00000 0.00000 0.00000 2.54456 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 -0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79148 0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86584 -0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 -0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 -0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 -0.00000 0.00000 0.00000 0.00000 1.94977 A9 2.00075 0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 -0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 -0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 -0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 -0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87636 0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 -0.00000 0.00000 -0.00000 -0.00000 2.00702 A23 2.00702 -0.00000 0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 -0.00000 0.00000 0.00000 0.00000 2.11061 A26 2.02757 0.00000 0.00000 0.00000 0.00000 2.02757 A27 2.16568 -0.00000 0.00000 -0.00000 -0.00000 2.16568 A28 1.94970 0.00000 0.00000 -0.00000 -0.00000 1.94970 A29 2.07593 0.00000 0.00000 0.00001 0.00001 2.07594 A30 2.09361 -0.00000 0.00000 -0.00001 -0.00001 2.09361 A31 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A32 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A33 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A34 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A36 2.08248 -0.00000 0.00000 0.00000 0.00000 2.08248 A37 2.03575 0.00000 0.00000 -0.00000 -0.00000 2.03575 A38 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A39 2.16898 -0.00000 0.00000 -0.00000 -0.00000 2.16898 A40 2.12817 0.00000 0.00000 0.00000 0.00000 2.12818 A41 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 A42 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A43 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A44 2.19278 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2.10217 A63 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A67 2.09649 -0.00000 0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A70 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A71 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A72 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09956 A73 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A74 2.07937 -0.00000 0.00000 0.00000 0.00000 2.07937 A75 2.09622 0.00000 0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A77 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D2 3.13355 0.00000 0.00000 0.00001 0.00001 3.13356 D3 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D4 3.12251 0.00000 0.00000 0.00001 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-0.00685 D96 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 0.00000 0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000355 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-5.431246D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702867 5.253432 7.299982 2 9 0 -1.095078 8.018740 3.886627 3 9 0 3.921136 9.708286 4.018118 4 8 0 3.114602 5.637901 4.848983 5 1 0 3.291245 5.419321 3.912294 6 7 0 5.239013 7.464277 0.932077 7 7 0 4.373478 6.037481 2.444573 8 7 0 4.968087 7.082794 3.068154 9 7 0 2.058788 7.509277 8.470583 10 7 0 -0.511688 9.399498 15.388699 11 6 0 4.559887 6.315737 1.166696 12 6 0 5.473108 7.920344 2.151347 13 6 0 4.956315 7.167518 4.518563 14 6 0 3.554946 6.926151 5.049153 15 6 0 2.442631 8.032168 4.944379 16 6 0 1.083253 7.559947 4.602629 17 6 0 0.139086 8.436361 4.210736 18 6 0 0.379428 9.855964 4.369436 19 6 0 1.668186 10.259561 4.336092 20 6 0 2.682289 9.397531 4.456956 21 6 0 3.103869 7.548841 6.300879 22 6 0 2.323010 6.880689 7.361966 23 6 0 1.047567 5.474341 8.868860 24 6 0 1.335553 6.724878 9.341059 25 6 0 0.939870 7.282836 10.648893 26 6 0 0.403850 6.470884 11.656249 27 6 0 0.026655 7.010271 12.875422 28 6 0 0.187889 8.381324 13.106359 29 6 0 0.728902 9.202106 12.110880 30 6 0 1.100521 8.651701 10.894290 31 6 0 -0.198996 8.944589 14.368652 32 1 0 4.193075 5.666428 0.385218 33 1 0 5.989614 8.831729 2.412222 34 1 0 0.852070 6.506193 4.686073 35 1 0 -0.453346 10.488384 4.671808 36 1 0 3.744861 8.323860 6.708295 37 1 0 0.485852 4.683658 9.344120 38 1 0 0.287449 5.404413 11.498580 39 1 0 -0.386141 6.374521 13.650260 40 1 0 0.854376 10.263536 12.292044 41 1 0 1.519984 9.281007 10.118641 42 1 0 5.344807 8.140581 4.805514 43 1 0 5.602130 6.386940 4.928639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208303 0.000000 3 F 5.961298 5.294738 0.000000 4 O 2.854507 4.931118 4.231887 0.000000 5 H 3.745250 5.098771 4.336263 0.977940 0.000000 6 N 7.611989 7.011241 4.036834 4.815696 4.105769 7 N 5.596596 5.992495 4.019386 2.743286 1.925501 8 N 5.649477 6.189334 2.981903 2.948639 2.508289 9 N 2.566286 5.587404 5.303624 4.211031 5.163804 10 N 9.355291 11.599332 12.208005 11.763724 12.728393 11 C 6.848960 6.502067 4.477499 4.013421 3.154572 12 C 6.916327 6.794258 3.014994 4.248451 3.757203 13 C 4.688810 6.143556 2.788825 2.416777 2.489219 14 C 3.360717 4.916090 2.989548 1.376067 1.905918 15 C 3.717188 3.692479 2.419361 2.488606 2.934674 16 C 3.602728 2.338435 3.607019 2.807371 3.151836 17 C 4.703178 1.342615 3.994846 4.134299 4.373523 18 C 5.614525 2.404718 3.562151 5.050069 5.326486 19 C 5.817832 3.585934 2.341109 4.869796 5.122679 20 C 5.120119 4.061384 1.350514 3.804655 4.061236 21 C 2.868783 4.866268 3.246864 2.399960 3.205511 22 C 1.742523 5.005644 4.661613 2.913113 3.869537 23 C 1.714526 5.990621 7.050772 4.523141 5.441017 24 C 2.542847 6.110064 6.627191 4.952301 5.916139 25 C 3.989468 7.100058 7.664067 6.408918 7.374512 26 C 4.706027 8.062858 9.010722 7.374341 8.331367 27 C 6.081259 9.114480 10.044805 8.708763 9.670902 28 C 6.767043 9.315628 9.914337 9.180211 10.145694 29 C 6.299633 8.506797 8.714320 8.433876 9.385727 30 C 4.982981 7.370797 7.506929 7.048777 7.999739 31 C 8.198038 10.560920 11.166570 10.608404 11.573449 32 H 7.361091 6.764451 5.441372 4.592289 3.648921 33 H 7.420957 7.282010 2.761495 4.940043 4.601732 34 H 3.020892 2.591968 4.485391 2.428894 2.780216 35 H 6.241897 2.669732 4.491319 6.024021 6.347773 36 H 3.734617 5.610697 3.030637 3.326957 4.057060 37 H 2.446276 6.588350 8.087914 5.294069 6.157610 38 H 4.433332 8.166267 9.363990 7.229416 8.159335 39 H 6.778409 9.926459 11.065478 9.500542 10.452922 40 H 7.123325 8.915745 8.841446 9.050098 9.981230 41 H 4.919314 6.875309 6.569968 6.601843 7.521219 42 H 5.274630 6.506252 2.259321 3.352478 3.524232 43 H 4.702379 6.971453 3.832248 2.599077 2.703597 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181988 6.620934 6.150784 0.000000 10 N 15.678315 14.237921 13.681772 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410900 12 C 1.322655 2.200077 1.340549 7.194394 14.602506 13 C 3.609829 2.432717 1.452929 4.912324 12.370960 14 C 4.480622 2.871160 2.438413 3.779512 11.382494 15 C 4.923497 3.735770 3.286253 3.585368 10.939900 16 C 5.545489 4.219085 4.204072 3.989400 11.057446 17 C 6.140343 5.177260 5.143625 4.763511 11.238238 18 C 6.414918 5.851354 5.517209 5.014639 11.064656 19 C 5.670250 5.359328 4.752774 4.981029 11.298304 20 C 4.764356 4.266115 3.537181 4.479225 11.388788 21 C 5.778411 4.332114 3.760721 2.408604 9.954178 22 C 7.084287 5.394087 5.047188 1.301525 8.877407 23 C 9.193509 7.256051 7.183717 2.306980 7.768296 24 C 9.300253 7.567233 7.257599 1.376982 6.865846 25 C 10.626950 8.980614 8.586860 2.459327 5.390087 26 C 11.805655 10.039958 9.744848 3.737050 4.831788 27 C 13.039107 11.342125 10.982055 4.876595 3.509242 28 C 13.212417 11.691297 11.193839 5.074558 2.595220 29 C 12.178949 10.804410 10.209460 4.229187 3.510288 30 C 10.852778 9.431018 8.869495 2.845657 4.833025 31 C 14.570684 13.097422 12.564486 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562967 16.160911 33 H 2.150385 3.228120 2.128975 7.341935 14.525090 34 H 5.852836 4.200515 4.460014 4.096934 11.170374 35 H 7.452098 6.933205 6.600127 5.442113 10.772225 36 H 6.027940 4.878730 4.035734 2.571390 9.727519 37 H 10.054196 8.034315 8.076759 3.349824 7.731182 38 H 11.849558 9.953464 9.787616 4.091071 5.633147 39 H 13.949270 12.179286 11.880673 5.839042 3.491192 40 H 12.494388 11.279020 10.588667 4.862109 3.493131 41 H 10.075944 8.806486 8.150517 2.478998 5.649358 42 H 3.933458 3.307650 2.068636 4.962781 12.160888 43 H 4.155119 2.793258 2.085097 5.134227 12.484676 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056598 3.614560 1.517768 0.000000 15 C 4.658305 4.122782 2.692127 1.572099 0.000000 16 C 5.043875 5.040783 3.893800 2.590433 1.479085 17 C 5.771196 5.741006 4.991034 3.827763 2.451106 18 C 6.345628 5.883207 5.310167 4.373755 2.813112 19 C 5.827586 4.972171 4.517280 3.896144 2.435376 20 C 4.883507 3.909807 3.185585 2.686996 1.469433 21 C 5.477260 4.792695 2.598772 1.469024 1.584592 22 C 6.610913 6.176937 3.886066 2.620847 2.680474 23 C 8.506920 8.407933 6.088535 4.794254 4.887763 24 C 8.796815 8.380958 6.046679 4.835978 4.718625 25 C 10.195679 9.652200 7.329808 6.190553 5.946534 26 C 11.283946 10.869290 8.494516 7.334194 7.186336 27 C 12.574850 12.062250 9.703782 8.585244 8.353601 28 C 12.881637 12.172030 9.897548 8.852862 8.474885 29 C 11.949173 11.105976 8.924901 7.939426 7.460855 30 C 10.585369 9.802727 7.597358 6.570187 6.130785 31 C 14.277587 13.508679 11.258752 10.247890 9.829935 32 H 1.080214 3.136532 4.463221 4.873028 5.426484 33 H 3.150503 1.079563 2.876452 4.063525 4.430824 34 H 5.115682 5.456982 4.160558 2.759299 2.219280 35 H 7.404681 6.933283 6.349494 5.375713 3.807095 36 H 5.950306 4.890341 2.756751 2.177707 2.211851 37 H 9.280717 9.331926 7.031401 5.735404 5.865085 38 H 11.217490 10.981427 8.580647 7.388325 7.382916 39 H 13.427809 12.997899 10.609363 9.477105 9.302801 40 H 12.372926 11.386701 9.318704 8.419660 7.841539 41 H 9.908136 8.997576 6.901890 5.948624 5.402209 42 H 4.145739 2.666378 1.086333 2.176649 2.907518 43 H 3.904300 3.175110 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382838 1.350888 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639519 3.734477 4.059047 3.642742 2.644889 22 C 3.100376 4.137619 4.645967 4.582737 3.860397 23 C 4.748869 5.594373 6.315841 6.620383 6.126062 24 C 4.818062 5.539036 5.952723 6.136312 5.728109 25 C 6.054310 6.589517 6.809307 7.017320 6.771118 26 C 7.169463 7.705119 8.034737 8.338903 8.098541 27 C 8.358090 8.781979 8.976314 9.282923 9.144505 28 C 8.590097 8.895926 8.862565 9.090469 9.059077 29 C 7.693899 7.959052 7.776864 7.902391 7.901675 30 C 6.385705 6.755784 6.674125 6.776239 6.670646 31 C 9.946689 10.176240 10.057311 10.289207 10.331926 32 H 5.571621 6.224303 6.926046 6.563638 5.725614 33 H 5.521565 6.133485 6.029421 4.941125 3.929309 34 H 1.082038 2.111833 3.397737 3.856981 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478728 4.387718 4.375356 3.699576 2.711154 37 H 5.577784 6.368254 7.177156 7.587420 7.136477 38 H 7.268685 7.894769 8.405323 8.762427 8.441843 39 H 9.242510 9.676346 9.941843 10.298909 10.152374 40 H 8.154071 8.316113 7.947289 7.997466 8.091961 41 H 5.794754 6.125654 5.889380 5.866634 5.780935 42 H 4.305709 5.247930 5.271403 4.269423 2.964864 43 H 4.680008 5.878806 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539836 1.475911 0.000000 26 C 6.093610 4.721438 3.029357 2.508523 1.400482 27 C 7.279006 5.973963 4.410655 3.779734 2.421918 28 C 7.450538 6.309413 5.210181 4.270647 2.794868 29 C 6.490752 5.521081 4.950602 3.765181 2.421881 30 C 5.131192 4.136215 3.768393 2.486044 1.399935 31 C 8.828703 7.727474 6.621499 5.706019 4.230254 32 H 6.302769 7.324383 9.050045 9.460066 10.887569 33 H 5.009489 6.461463 8.796821 8.608594 9.784770 34 H 2.960627 3.076413 4.312615 4.685134 6.013827 35 H 4.893726 5.287775 6.708845 6.258278 6.924026 36 H 1.085133 2.128777 4.479196 3.910621 4.947729 37 H 4.931998 3.482963 1.080081 2.211013 2.943517 38 H 6.288632 4.840917 2.738265 2.738073 2.162428 39 H 8.220256 6.865737 5.072241 4.653622 3.404636 40 H 6.951535 6.156801 5.889982 4.632703 3.404676 41 H 4.481562 3.742410 4.034332 2.678142 2.147181 42 H 2.758274 4.153797 6.487364 6.216872 7.367786 43 H 3.078046 4.113089 6.091160 6.147141 7.433748 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918117 13.235187 13.610275 12.727634 11.354133 33 H 11.055604 12.180030 12.174869 11.039757 9.791890 34 H 6.984662 8.246263 8.652079 7.900056 6.573195 35 H 8.102932 8.923394 8.717369 7.641467 6.671371 36 H 6.251250 7.320112 7.320558 6.249421 4.962114 37 H 2.923498 4.253715 5.283556 5.303811 4.304209 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610081 9.730558 9.775263 8.706422 7.439650 43 H 8.502347 9.727581 10.008330 9.124588 7.809137 31 32 33 34 35 31 C 0.000000 32 H 15.019090 0.000000 33 H 13.463575 4.165985 0.000000 34 H 10.040063 5.510433 6.080532 0.000000 35 H 9.822260 7.950807 7.025807 4.190723 0.000000 36 H 8.638310 6.873437 4.873713 3.970080 5.143674 37 H 6.623480 9.745320 9.774921 5.015292 7.510489 38 H 4.583317 11.782588 11.261575 6.924086 8.544024 39 H 2.675138 14.051049 13.152248 9.050258 9.876284 40 H 2.676101 13.192908 11.226380 8.483420 7.734901 41 H 4.596810 10.721480 8.920108 6.136652 5.917751 42 H 11.083041 5.194895 2.573190 4.782277 6.256886 43 H 11.371389 4.811159 3.529799 4.757745 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589667 2.280472 0.000000 39 H 8.309994 4.707679 2.454498 0.000000 40 H 6.579932 6.321479 4.956013 4.302101 0.000000 41 H 4.182903 4.775451 4.295504 4.955130 2.476303 42 H 2.492787 7.493911 8.823866 10.686078 8.984377 43 H 3.219981 6.969501 8.507369 10.579520 9.580652 41 42 43 41 H 0.000000 42 H 6.645236 0.000000 43 H 7.209415 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251293 0.0642731 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1508708115 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1167450278 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000007 -0.000011 0.000005 Rot= 1.000000 0.000000 -0.000001 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2113. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1225 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2113. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2704 2504. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001714 -0.000000260 0.000000186 2 9 -0.000000148 -0.000002574 -0.000000217 3 9 -0.000001302 0.000001189 -0.000000037 4 8 0.000001625 0.000000644 0.000000152 5 1 0.000001747 0.000000512 0.000000174 6 7 0.000000493 0.000001810 0.000000298 7 7 0.000001289 0.000001330 0.000000125 8 7 0.000000713 0.000001837 0.000000219 9 7 -0.000000044 0.000000028 -0.000000179 10 7 -0.000001813 -0.000001409 -0.000000268 11 6 0.000001198 0.000001284 0.000000168 12 6 -0.000000099 0.000002308 0.000000069 13 6 0.000000508 0.000001923 0.000000230 14 6 0.000000289 0.000000645 0.000000225 15 6 -0.000000168 0.000000376 -0.000000061 16 6 0.000000125 -0.000000910 -0.000000034 17 6 -0.000000372 -0.000001767 -0.000000126 18 6 -0.000001465 -0.000001464 -0.000000169 19 6 -0.000001871 -0.000000419 -0.000000196 20 6 -0.000001455 -0.000000077 -0.000000157 21 6 0.000000246 0.000000670 -0.000000043 22 6 0.000000524 0.000000220 0.000000074 23 6 0.000001446 -0.000000779 0.000000095 24 6 0.000000490 -0.000000489 0.000000046 25 6 0.000000049 -0.000000676 -0.000000016 26 6 0.000000554 -0.000001023 -0.000000023 27 6 0.000000109 -0.000001265 -0.000000066 28 6 -0.000000933 -0.000001062 -0.000000181 29 6 -0.000001413 -0.000000639 -0.000000279 30 6 -0.000000988 -0.000000465 -0.000000103 31 6 -0.000001333 -0.000001208 -0.000000121 32 1 0.000001748 0.000001061 0.000000257 33 1 -0.000000675 0.000002490 0.000000144 34 1 0.000000932 -0.000001033 0.000000020 35 1 -0.000002024 -0.000002078 -0.000000373 36 1 -0.000000558 0.000001101 0.000000060 37 1 0.000001968 -0.000001069 0.000000126 38 1 0.000001372 -0.000001060 0.000000050 39 1 0.000000544 -0.000001435 -0.000000054 40 1 -0.000002270 -0.000000606 -0.000000254 41 1 -0.000001441 -0.000000261 -0.000000139 42 1 -0.000000292 0.000002188 0.000000116 43 1 0.000000981 0.000002410 0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002574 RMS 0.000001013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000044 Search for a local minimum. Step number 138 out of a maximum of 246 All quantities 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= -6.23D-11 DEPred=-5.43D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-2.47683863D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846805D-03 Quartic linear search produced a step of -0.11785. Iteration 1 RMS(Cart)= 0.00000815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 0.00000 -0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 -0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 -0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 -0.00000 -0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 -0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 -0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 -0.00000 0.00000 0.00000 2.99444 R26 2.54456 -0.00000 -0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 0.00000 -0.00000 -0.00000 -0.00000 2.73732 R29 2.55281 -0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 -0.00000 0.00000 0.00000 2.05702 R31 2.52553 0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 0.00000 -0.00000 0.00000 0.00000 2.58399 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 0.00000 -0.00000 0.00000 0.00000 2.78907 R37 2.64653 0.00000 -0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 -0.00000 -0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86583 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 0.00000 -0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 -0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94977 0.00000 -0.00000 0.00000 -0.00000 1.94977 A9 2.00075 -0.00000 -0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 0.00000 -0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 -0.00000 -0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 -0.00000 -0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88917 -0.00000 -0.00000 0.00000 0.00000 1.88917 A17 1.90511 0.00000 -0.00000 -0.00000 -0.00000 1.90511 A18 1.96091 0.00000 -0.00000 0.00000 0.00000 1.96091 A19 1.87636 0.00000 -0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 -0.00000 -0.00000 0.00000 0.00000 1.90636 A21 1.97522 0.00000 0.00000 -0.00000 0.00000 1.97522 A22 2.00702 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 -0.00000 -0.00000 -0.00000 -0.00000 2.11542 A25 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-0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.033954D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702874 5.253428 7.299985 2 9 0 -1.095074 8.018750 3.886627 3 9 0 3.921144 9.708286 4.018128 4 8 0 3.114599 5.637900 4.848982 5 1 0 3.291242 5.419320 3.912293 6 7 0 5.239006 7.464277 0.932076 7 7 0 4.373475 6.037479 2.444572 8 7 0 4.968084 7.082791 3.068152 9 7 0 2.058788 7.509276 8.470583 10 7 0 -0.511695 9.399499 15.388696 11 6 0 4.559881 6.315736 1.166694 12 6 0 5.473102 7.920343 2.151345 13 6 0 4.956315 7.167513 4.518561 14 6 0 3.554946 6.926149 5.049153 15 6 0 2.442633 8.032170 4.944382 16 6 0 1.083255 7.559952 4.602632 17 6 0 0.139090 8.436368 4.210737 18 6 0 0.379436 9.855971 4.369435 19 6 0 1.668194 10.259566 4.336093 20 6 0 2.682294 9.397532 4.456960 21 6 0 3.103872 7.548839 6.300880 22 6 0 2.323012 6.880687 7.361967 23 6 0 1.047572 5.474338 8.868863 24 6 0 1.335554 6.724876 9.341060 25 6 0 0.939870 7.282836 10.648893 26 6 0 0.403860 6.470881 11.656253 27 6 0 0.026663 7.010269 12.875425 28 6 0 0.187885 8.381324 13.106357 29 6 0 0.728887 9.202108 12.110874 30 6 0 1.100508 8.651702 10.894285 31 6 0 -0.199002 8.944590 14.368650 32 1 0 4.193068 5.666427 0.385216 33 1 0 5.989608 8.831728 2.412221 34 1 0 0.852068 6.506199 4.686079 35 1 0 -0.453338 10.488393 4.671802 36 1 0 3.744867 8.323855 6.708296 37 1 0 0.485859 4.683654 9.344124 38 1 0 0.287469 5.404409 11.498587 39 1 0 -0.386124 6.374517 13.650267 40 1 0 0.854352 10.263539 12.292034 41 1 0 1.519963 9.281010 10.118632 42 1 0 5.344809 8.140575 4.805514 43 1 0 5.602128 6.386933 4.928635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208313 0.000000 3 F 5.961297 5.294740 0.000000 4 O 2.854506 4.931117 4.231887 0.000000 5 H 3.745249 5.098771 4.336267 0.977940 0.000000 6 N 7.611988 7.011233 4.036838 4.815694 4.105768 7 N 5.596596 5.992494 4.019392 2.743286 1.925501 8 N 5.649476 6.189330 2.981906 2.948639 2.508289 9 N 2.566286 5.587402 5.303618 4.211031 5.163804 10 N 9.355290 11.599327 12.207998 11.763724 12.728393 11 C 6.848960 6.502062 4.477506 4.013421 3.154572 12 C 6.916325 6.794250 3.014995 4.248450 3.757203 13 C 4.688808 6.143554 2.788824 2.416777 2.489219 14 C 3.360716 4.916089 2.989548 1.376066 1.905919 15 C 3.717192 3.692478 2.419361 2.488607 2.934677 16 C 3.602734 2.338434 3.607020 2.807371 3.151838 17 C 4.703187 1.342615 3.994847 4.134298 4.373523 18 C 5.614535 2.404717 3.562151 5.050069 5.326487 19 C 5.817840 3.585935 2.341109 4.869798 5.122682 20 C 5.120123 4.061383 1.350515 3.804655 4.061238 21 C 2.868783 4.866269 3.246860 2.399960 3.205512 22 C 1.742523 5.005646 4.661609 2.913113 3.869537 23 C 1.714526 5.990629 7.050770 4.523140 5.441017 24 C 2.542846 6.110065 6.627187 4.952301 5.916139 25 C 3.989468 7.100057 7.664062 6.408918 7.374512 26 C 4.706027 8.062864 9.010717 7.374340 8.331366 27 C 6.081259 9.114484 10.044799 8.708762 9.670902 28 C 6.767043 9.315625 9.914330 9.180211 10.145694 29 C 6.299632 8.506786 8.714313 8.433876 9.385727 30 C 4.982981 7.370786 7.506922 7.048777 7.999739 31 C 8.198038 10.560915 11.166563 10.608404 11.573449 32 H 7.361091 6.764447 5.441380 4.592288 3.648921 33 H 7.420954 7.282000 2.761491 4.940042 4.601731 34 H 3.020896 2.591967 4.485392 2.428894 2.780219 35 H 6.241910 2.669730 4.491319 6.024022 6.347774 36 H 3.734616 5.610698 3.030631 3.326957 4.057060 37 H 2.446276 6.588360 8.087913 5.294068 6.157610 38 H 4.433331 8.166281 9.363985 7.229415 8.159334 39 H 6.778409 9.926468 11.065472 9.500542 10.452921 40 H 7.123324 8.915728 8.841438 9.050098 9.981230 41 H 4.919313 6.875290 6.569961 6.601843 7.521219 42 H 5.274627 6.506250 2.259318 3.352478 3.524232 43 H 4.702374 6.971451 3.832247 2.599077 2.703595 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181987 6.620934 6.150784 0.000000 10 N 15.678314 14.237922 13.681773 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811965 15.410899 12 C 1.322655 2.200078 1.340549 7.194392 14.602505 13 C 3.609829 2.432717 1.452929 4.912325 12.370963 14 C 4.480621 2.871161 2.438413 3.779512 11.382495 15 C 4.923496 3.735772 3.286254 3.585366 10.939897 16 C 5.545485 4.219087 4.204071 3.989395 11.057439 17 C 6.140336 5.177260 5.143622 4.763509 11.238234 18 C 6.414909 5.851353 5.517205 5.014640 11.064655 19 C 5.670244 5.359329 4.752772 4.981030 11.298303 20 C 4.764353 4.266117 3.537181 4.479223 11.388785 21 C 5.778409 4.332114 3.760720 2.408605 9.954179 22 C 7.084286 5.394087 5.047187 1.301525 8.877407 23 C 9.193507 7.256051 7.183716 2.306980 7.768296 24 C 9.300251 7.567233 7.257599 1.376982 6.865846 25 C 10.626948 8.980615 8.586860 2.459327 5.390087 26 C 11.805653 10.039957 9.744847 3.737050 4.831788 27 C 13.039105 11.342125 10.982054 4.876595 3.509242 28 C 13.212415 11.691297 11.193839 5.074559 2.595220 29 C 12.178947 10.804411 10.209462 4.229188 3.510289 30 C 10.852777 9.431019 8.869497 2.845658 4.833025 31 C 14.570682 13.097423 12.564486 6.476491 1.159833 32 H 2.150652 2.100278 3.131275 8.562966 16.160910 33 H 2.150385 3.228120 2.128975 7.341932 14.525089 34 H 5.852835 4.200519 4.460015 4.096927 11.170365 35 H 7.452088 6.933204 6.600124 5.442118 10.772228 36 H 6.027939 4.878730 4.035734 2.571392 9.727522 37 H 10.054194 8.034315 8.076758 3.349824 7.731181 38 H 11.849555 9.953463 9.787613 4.091070 5.633147 39 H 13.949267 12.179285 11.880671 5.839041 3.491191 40 H 12.494387 11.279021 10.588671 4.862111 3.493132 41 H 10.075943 8.806488 8.150520 2.479000 5.649358 42 H 3.933459 3.307650 2.068636 4.962782 12.160891 43 H 4.155119 2.793256 2.085096 5.134229 12.484681 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056598 3.614559 1.517768 0.000000 15 C 4.658306 4.122779 2.692128 1.572100 0.000000 16 C 5.043875 5.040779 3.893799 2.590433 1.479084 17 C 5.771193 5.740998 4.991032 3.827763 2.451105 18 C 6.345623 5.883198 5.310167 4.373755 2.813111 19 C 5.827584 4.972163 4.517280 3.896146 2.435377 20 C 4.883508 3.909802 3.185585 2.686996 1.469433 21 C 5.477259 4.792693 2.598772 1.469024 1.584592 22 C 6.610912 6.176935 3.886066 2.620847 2.680474 23 C 8.506919 8.407931 6.088533 4.794253 4.887765 24 C 8.796814 8.380957 6.046679 4.835977 4.718624 25 C 10.195678 9.652198 7.329809 6.190552 5.946532 26 C 11.283945 10.869288 8.494515 7.334192 7.186336 27 C 12.574849 12.062248 9.703781 8.585243 8.353600 28 C 12.881636 12.172029 9.897550 8.852862 8.474882 29 C 11.949173 11.105976 8.924905 7.939427 7.460850 30 C 10.585368 9.802727 7.597363 6.570188 6.130780 31 C 14.277587 13.508678 11.258754 10.247890 9.829932 32 H 1.080213 3.136533 4.463221 4.873028 5.426486 33 H 3.150503 1.079563 2.876452 4.063523 4.430820 34 H 5.115684 5.456980 4.160558 2.759299 2.219280 35 H 7.404675 6.933273 6.349494 5.375715 3.807096 36 H 5.950306 4.890339 2.756750 2.177707 2.211851 37 H 9.280717 9.331924 7.031400 5.735403 5.865087 38 H 11.217489 10.981423 8.580643 7.388322 7.382917 39 H 13.427808 12.997896 10.609361 9.477104 9.302801 40 H 12.372925 11.386702 9.318710 8.419662 7.841533 41 H 9.908136 8.997577 6.901897 5.948626 5.402202 42 H 4.145740 2.666378 1.086333 2.176649 2.907519 43 H 3.904299 3.175111 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775087 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639519 3.734479 4.059050 3.642745 2.644889 22 C 3.100376 4.137621 4.645971 4.582741 3.860397 23 C 4.748872 5.594380 6.315850 6.620391 6.126064 24 C 4.818060 5.539037 5.952728 6.136315 5.728109 25 C 6.054306 6.589517 6.809310 7.017323 6.771117 26 C 7.169464 7.705124 8.034746 8.338909 8.098541 27 C 8.358089 8.781982 8.976321 9.282928 9.144505 28 C 8.590091 8.895924 8.862566 9.090469 9.059074 29 C 7.693890 7.959044 7.776859 7.902387 7.901670 30 C 6.385696 6.755775 6.674120 6.776236 6.670642 31 C 9.946683 10.176236 10.057311 10.289207 10.331923 32 H 5.571622 6.224300 6.926042 6.563637 5.725616 33 H 5.521559 6.133476 6.029410 4.941115 3.929302 34 H 1.082038 2.111833 3.397737 3.856982 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478727 4.387719 4.375360 3.699579 2.711154 37 H 5.577788 6.368262 7.177166 7.587429 7.136480 38 H 7.268689 7.894780 8.405336 8.762435 8.441845 39 H 9.242512 9.676352 9.941853 10.298915 10.152375 40 H 8.154059 8.316099 7.947278 7.997459 8.091954 41 H 5.794740 6.125639 5.889368 5.866626 5.780928 42 H 4.305709 5.247929 5.271402 4.269423 2.964864 43 H 4.680008 5.878805 6.294716 5.551957 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539836 1.475911 0.000000 26 C 6.093609 4.721438 3.029357 2.508523 1.400482 27 C 7.279005 5.973963 4.410655 3.779734 2.421918 28 C 7.450539 6.309413 5.210181 4.270647 2.794868 29 C 6.490754 5.521082 4.950602 3.765181 2.421881 30 C 5.131193 4.136216 3.768392 2.486044 1.399935 31 C 8.828704 7.727474 6.621499 5.706019 4.230254 32 H 6.302769 7.324383 9.050044 9.460065 10.887568 33 H 5.009485 6.461460 8.796818 8.608591 9.784768 34 H 2.960625 3.076410 4.312614 4.685128 6.013820 35 H 4.893732 5.287783 6.708859 6.258287 6.924033 36 H 1.085133 2.128777 4.479196 3.910622 4.947730 37 H 4.931998 3.482963 1.080081 2.211013 2.943517 38 H 6.288630 4.840916 2.738266 2.738073 2.162428 39 H 8.220255 6.865737 5.072241 4.653622 3.404636 40 H 6.951537 6.156802 5.889981 4.632703 3.404676 41 H 4.481565 3.742411 4.034331 2.678142 2.147181 42 H 2.758273 4.153797 6.487362 6.216872 7.367787 43 H 3.078046 4.113089 6.091158 6.147142 7.433750 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918116 13.235186 13.610274 12.727632 11.354132 33 H 11.055600 12.180027 12.174867 11.039757 9.791890 34 H 6.984659 8.246258 8.652070 7.900043 6.573183 35 H 8.102946 8.923406 8.717374 7.641464 6.671369 36 H 6.251249 7.320112 7.320560 6.249425 4.962119 37 H 2.923499 4.253715 5.283555 5.303809 4.304207 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610080 9.730557 9.775266 8.706427 7.439656 43 H 8.502345 9.727581 10.008334 9.124595 7.809145 31 32 33 34 35 31 C 0.000000 32 H 15.019089 0.000000 33 H 13.463574 4.165985 0.000000 34 H 10.040054 5.510437 6.080528 0.000000 35 H 9.822264 7.950802 7.025795 4.190722 0.000000 36 H 8.638312 6.873437 4.873711 3.970078 5.143681 37 H 6.623479 9.745320 9.774919 5.015293 7.510504 38 H 4.583317 11.782588 11.261570 6.924088 8.544044 39 H 2.675138 14.051048 13.152244 9.050256 9.876301 40 H 2.676101 13.192906 11.226381 8.483405 7.734891 41 H 4.596811 10.721478 8.920110 6.136636 5.917740 42 H 11.083043 5.194896 2.573191 4.782277 6.256888 43 H 11.371394 4.811157 3.529802 4.757744 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589663 2.280474 0.000000 39 H 8.309992 4.707679 2.454498 0.000000 40 H 6.579938 6.321478 4.956013 4.302101 0.000000 41 H 4.182910 4.775449 4.295504 4.955130 2.476303 42 H 2.492787 7.493909 8.823861 10.686076 8.984385 43 H 3.219981 6.969498 8.507364 10.579517 9.580663 41 42 43 41 H 0.000000 42 H 6.645244 0.000000 43 H 7.209426 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251294 0.0642732 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1508789841 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1167532002 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000005 0.000006 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 308. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1806 1313. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 308. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1806 1313. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001666 -0.000000332 0.000000132 2 9 -0.000000108 -0.000002569 -0.000000180 3 9 -0.000001374 0.000001096 -0.000000105 4 8 0.000001531 0.000000598 0.000000172 5 1 0.000001764 0.000000628 0.000000200 6 7 0.000000449 0.000001835 0.000000157 7 7 0.000001381 0.000001398 0.000000194 8 7 0.000000532 0.000001816 0.000000230 9 7 0.000000022 0.000000014 0.000000062 10 7 -0.000001769 -0.000001397 -0.000000223 11 6 0.000001198 0.000001335 0.000000183 12 6 0.000000010 0.000002114 0.000000196 13 6 0.000000476 0.000001916 0.000000163 14 6 0.000000519 0.000000797 0.000000050 15 6 -0.000000115 0.000000081 0.000000098 16 6 0.000000116 -0.000000971 -0.000000074 17 6 -0.000000602 -0.000001700 -0.000000220 18 6 -0.000001518 -0.000001366 -0.000000275 19 6 -0.000001869 -0.000000674 -0.000000187 20 6 -0.000001182 0.000000351 -0.000000068 21 6 0.000000090 0.000000686 0.000000037 22 6 0.000000460 0.000000187 0.000000056 23 6 0.000001409 -0.000000666 0.000000081 24 6 0.000000511 -0.000000479 -0.000000003 25 6 0.000000030 -0.000000675 -0.000000057 26 6 0.000000561 -0.000000981 0.000000005 27 6 0.000000084 -0.000001115 -0.000000096 28 6 -0.000000929 -0.000001001 -0.000000101 29 6 -0.000001431 -0.000000767 -0.000000120 30 6 -0.000000997 -0.000000488 -0.000000113 31 6 -0.000001344 -0.000001307 -0.000000362 32 1 0.000001765 0.000001054 0.000000219 33 1 -0.000000678 0.000002522 0.000000117 34 1 0.000000915 -0.000001148 -0.000000005 35 1 -0.000002005 -0.000002087 -0.000000292 36 1 -0.000000490 0.000001140 0.000000059 37 1 0.000001987 -0.000001055 0.000000097 38 1 0.000001310 -0.000001071 0.000000019 39 1 0.000000493 -0.000001425 -0.000000082 40 1 -0.000002190 -0.000000623 -0.000000232 41 1 -0.000001365 -0.000000269 -0.000000130 42 1 -0.000000299 0.000002198 0.000000131 43 1 0.000000985 0.000002405 0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002569 RMS 0.000001005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000066 Search for a local minimum. Step number 139 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= 1.50D-11 DEPred=-5.03D-12 R=-2.98D+00 Trust test=-2.98D+00 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.06875228D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846793D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 0.00000 -0.00000 -0.00000 2.97083 R22 2.77605 -0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 -0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 -0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86583 -0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 -0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 0.00000 0.00000 0.00000 0.00000 1.94978 A9 2.00075 -0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 -0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88917 -0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 -0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 -0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 -0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 -0.00000 0.00000 -0.00000 -0.00000 2.00702 A23 2.00702 -0.00000 0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 -0.00000 0.00000 0.00000 0.00000 2.11061 A26 2.02757 -0.00000 0.00000 0.00000 0.00000 2.02758 A27 2.16568 0.00000 0.00000 -0.00000 -0.00000 2.16568 A28 1.94971 -0.00000 0.00000 -0.00000 -0.00000 1.94970 A29 2.07594 -0.00000 0.00000 0.00000 0.00000 2.07594 A30 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09360 A31 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A32 2.08227 -0.00000 0.00000 0.00000 0.00000 2.08227 A33 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A34 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A35 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A36 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A37 2.03576 -0.00000 0.00000 -0.00000 -0.00000 2.03575 A38 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A39 2.16897 0.00000 0.00000 0.00000 0.00000 2.16898 A40 2.12817 0.00000 0.00000 0.00000 0.00000 2.12818 A41 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 A42 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A43 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A44 2.19278 0.00000 0.00000 0.00000 0.00000 2.19279 A45 2.02782 -0.00000 0.00000 -0.00000 -0.00000 2.02782 A46 2.13211 -0.00000 0.00000 0.00000 0.00000 2.13211 A47 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A48 1.94508 -0.00000 0.00000 -0.00000 -0.00000 1.94508 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19564 0.00000 0.00000 0.00000 0.00000 2.19564 A51 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A52 1.93193 -0.00000 0.00000 -0.00000 -0.00000 1.93193 A53 2.10260 0.00000 0.00000 -0.00000 -0.00000 2.10260 A54 2.24859 -0.00000 0.00000 0.00000 0.00000 2.24860 A55 1.99686 0.00000 0.00000 -0.00000 -0.00000 1.99686 A56 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A57 2.20841 0.00000 0.00000 0.00000 0.00000 2.20841 A58 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A59 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 -0.00000 0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A62 2.10217 0.00000 0.00000 0.00000 0.00000 2.10217 A63 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A67 2.09649 0.00000 0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A70 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A71 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A72 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A74 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A75 2.09622 0.00000 0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D2 3.13355 0.00000 0.00000 0.00001 0.00001 3.13356 D3 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D4 3.12251 -0.00000 0.00000 0.00000 0.00000 3.12252 D5 -0.85006 -0.00000 0.00000 -0.00001 -0.00001 -0.85007 D6 1.68446 0.00000 0.00000 -0.00001 -0.00001 1.68445 D7 2.90723 0.00000 0.00000 -0.00001 -0.00001 2.90722 D8 -0.00806 -0.00000 0.00000 0.00000 0.00000 -0.00806 D9 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D10 0.00716 0.00000 0.00000 -0.00000 -0.00000 0.00716 D11 -3.13135 -0.00000 0.00000 -0.00000 -0.00000 -3.13135 D12 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D13 3.11911 0.00000 0.00000 0.00000 0.00000 3.11911 D14 0.00553 -0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13676 -0.00000 0.00000 0.00000 0.00000 -3.13676 D16 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D17 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D18 -3.12111 -0.00000 0.00000 -0.00000 -0.00000 -3.12111 D19 0.01754 -0.00000 0.00000 -0.00000 -0.00000 0.01754 D20 -0.84123 -0.00000 0.00000 0.00001 0.00001 -0.84122 D21 -2.99319 -0.00000 0.00000 0.00001 0.00001 -2.99318 D22 1.21680 0.00000 0.00000 0.00001 0.00001 1.21681 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0.00000 -0.00000 -0.00000 2.44758 D42 -0.10266 0.00000 0.00000 -0.00001 -0.00001 -0.10266 D43 0.07933 -0.00000 0.00000 0.00001 0.00001 0.07934 D44 2.67346 -0.00000 0.00000 0.00000 0.00000 2.67346 D45 -2.39485 -0.00000 0.00000 0.00001 0.00001 -2.39485 D46 0.19927 -0.00000 0.00000 0.00000 0.00000 0.19927 D47 -2.89189 -0.00000 0.00000 -0.00001 -0.00001 -2.89190 D48 0.26651 -0.00000 0.00000 -0.00001 -0.00001 0.26650 D49 -0.27040 -0.00000 0.00000 -0.00001 -0.00001 -0.27041 D50 2.88801 -0.00000 0.00000 -0.00001 -0.00001 2.88800 D51 2.28729 0.00000 0.00000 -0.00001 -0.00001 2.28728 D52 -0.83749 0.00000 0.00000 -0.00001 -0.00001 -0.83750 D53 0.05085 0.00000 0.00000 0.00002 0.00002 0.05087 D54 3.08344 -0.00000 0.00000 0.00001 0.00001 3.08345 D55 -2.52205 0.00000 0.00000 0.00001 0.00001 -2.52203 D56 0.51054 -0.00000 0.00000 0.00001 0.00001 0.51054 D57 1.21008 0.00000 0.00000 0.00002 0.00002 1.21010 D58 -2.04052 -0.00000 0.00000 0.00001 0.00001 -2.04051 D59 -0.22674 -0.00000 0.00000 0.00000 0.00000 -0.22674 D60 -2.56738 -0.00000 0.00000 0.00000 0.00000 -2.56738 D61 2.28238 -0.00000 0.00000 -0.00000 -0.00000 2.28238 D62 -0.05827 -0.00000 0.00000 -0.00000 -0.00000 -0.05827 D63 3.13135 0.00000 0.00000 0.00000 0.00000 3.13135 D64 -0.20466 -0.00000 0.00000 0.00000 0.00000 -0.20465 D65 -0.02725 0.00000 0.00000 0.00000 0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 0.00000 0.00000 2.91993 D67 -2.84012 -0.00000 0.00000 0.00000 0.00000 -2.84012 D68 0.47926 0.00000 0.00000 0.00001 0.00001 0.47927 D69 0.49219 0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47161 0.00000 0.00000 0.00001 0.00001 -2.47161 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 0.00000 -0.00000 -0.00000 2.69418 D73 2.77576 -0.00000 0.00000 -0.00001 -0.00001 2.77575 D74 -0.25339 -0.00000 0.00000 -0.00000 -0.00000 -0.25340 D75 -0.06647 -0.00000 0.00000 -0.00005 -0.00005 -0.06652 D76 3.05892 -0.00000 0.00000 -0.00004 -0.00004 3.05888 D77 1.26685 -0.00000 0.00000 -0.00005 -0.00005 1.26680 D78 -1.89095 -0.00000 0.00000 -0.00004 -0.00004 -1.89099 D79 -2.68232 -0.00000 0.00000 -0.00005 -0.00005 -2.68237 D80 0.44307 -0.00000 0.00000 -0.00004 -0.00004 0.44303 D81 0.00812 0.00000 0.00000 0.00000 0.00000 0.00812 D82 3.13973 0.00000 0.00000 0.00000 0.00000 3.13974 D83 -3.12163 0.00000 0.00000 -0.00000 -0.00000 -3.12163 D84 0.00998 -0.00000 0.00000 -0.00000 -0.00000 0.00998 D85 -2.95343 -0.00000 0.00000 -0.00004 -0.00004 -2.95348 D86 0.18856 -0.00000 0.00000 -0.00004 -0.00004 0.18852 D87 0.19855 -0.00000 0.00000 -0.00005 -0.00005 0.19851 D88 -2.94263 -0.00000 0.00000 -0.00005 -0.00005 -2.94268 D89 -3.13238 0.00000 0.00000 -0.00000 -0.00000 -3.13238 D90 0.02164 -0.00000 0.00000 -0.00000 -0.00000 0.02164 D91 0.00882 0.00000 0.00000 -0.00000 -0.00000 0.00881 D92 -3.12035 -0.00000 0.00000 -0.00000 -0.00000 -3.12036 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 0.00000 0.00000 3.12460 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000310 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-4.199129D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702815 5.253456 7.299964 2 9 0 -1.095085 8.018683 3.886565 3 9 0 3.921102 9.708294 4.018099 4 8 0 3.114615 5.637904 4.848995 5 1 0 3.291264 5.419321 3.912308 6 7 0 5.239052 7.464279 0.932097 7 7 0 4.373502 6.037490 2.444591 8 7 0 4.968100 7.082809 3.068172 9 7 0 2.058777 7.509284 8.470585 10 7 0 -0.511611 9.399482 15.388738 11 6 0 4.559926 6.315738 1.166714 12 6 0 5.473130 7.920355 2.151367 13 6 0 4.956312 7.167542 4.518581 14 6 0 3.554940 6.926163 5.049157 15 6 0 2.442611 8.032162 4.944361 16 6 0 1.083244 7.559921 4.602594 17 6 0 0.139069 8.436321 4.210690 18 6 0 0.379390 9.855929 4.369389 19 6 0 1.668143 10.259540 4.336057 20 6 0 2.682257 9.397526 4.456932 21 6 0 3.103839 7.548857 6.300873 22 6 0 2.322983 6.880703 7.361960 23 6 0 1.047524 5.474362 8.868847 24 6 0 1.335533 6.724888 9.341057 25 6 0 0.939869 7.282841 10.648899 26 6 0 0.403800 6.470896 11.656235 27 6 0 0.026625 7.010278 12.875417 28 6 0 0.187928 8.381318 13.106382 29 6 0 0.728988 9.202091 12.110923 30 6 0 1.100587 8.651692 10.894325 31 6 0 -0.198936 8.944577 14.368685 32 1 0 4.193126 5.666423 0.385236 33 1 0 5.989630 8.831742 2.412242 34 1 0 0.852074 6.506164 4.686036 35 1 0 -0.453395 10.488337 4.671753 36 1 0 3.744816 8.323889 6.708289 37 1 0 0.485801 4.683681 9.344102 38 1 0 0.287343 5.404434 11.498544 39 1 0 -0.386210 6.374533 13.650239 40 1 0 0.854516 10.263511 12.292109 41 1 0 1.520086 9.280994 10.118691 42 1 0 5.344789 8.140612 4.805530 43 1 0 5.602132 6.386975 4.928669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208264 0.000000 3 F 5.961293 5.294735 0.000000 4 O 2.854511 4.931120 4.231888 0.000000 5 H 3.745250 5.098764 4.336262 0.977940 0.000000 6 N 7.611994 7.011243 4.036831 4.815700 4.105775 7 N 5.596600 5.992483 4.019377 2.743287 1.925504 8 N 5.649485 6.189332 2.981902 2.948641 2.508293 9 N 2.566286 5.587447 5.303633 4.211030 5.163803 10 N 9.355291 11.599441 12.208019 11.763723 12.728393 11 C 6.848963 6.502058 4.477491 4.013425 3.154577 12 C 6.916334 6.794264 3.014997 4.248455 3.757209 13 C 4.688823 6.143557 2.788828 2.416777 2.489222 14 C 3.360721 4.916091 2.989549 1.376067 1.905918 15 C 3.717172 3.692479 2.419362 2.488604 2.934668 16 C 3.602701 2.338435 3.607017 2.807370 3.151827 17 C 4.703142 1.342615 3.994844 4.134300 4.373516 18 C 5.614488 2.404718 3.562151 5.050069 5.326482 19 C 5.817802 3.585932 2.341110 4.869795 5.122675 20 C 5.120103 4.061383 1.350514 3.804655 4.061233 21 C 2.868784 4.866269 3.246866 2.399960 3.205510 22 C 1.742522 5.005652 4.661615 2.913113 3.869536 23 C 1.714526 5.990616 7.050772 4.523143 5.441018 24 C 2.542846 6.110097 6.627198 4.952301 5.916139 25 C 3.989468 7.100117 7.664077 6.408918 7.374512 26 C 4.706027 8.062882 9.010731 7.374341 8.331366 27 C 6.081259 9.114525 10.044815 8.708762 9.670901 28 C 6.767044 9.315721 9.914350 9.180210 10.145695 29 C 6.299634 8.506924 8.714335 8.433875 9.385729 30 C 4.982983 7.370914 7.506943 7.048776 7.999741 31 C 8.198039 10.561022 11.166584 10.608402 11.573450 32 H 7.361091 6.764437 5.441362 4.592292 3.648925 33 H 7.420966 7.282024 2.761508 4.940048 4.601738 34 H 3.020870 2.591968 4.485388 2.428892 2.780203 35 H 6.241852 2.669734 4.491320 6.024019 6.347767 36 H 3.734623 5.610697 3.030639 3.326957 4.057059 37 H 2.446276 6.588334 8.087913 5.294071 6.157611 38 H 4.433331 8.166249 9.363998 7.229417 8.159334 39 H 6.778409 9.926483 11.065487 9.500542 10.452920 40 H 7.123326 8.915905 8.841462 9.050096 9.981232 41 H 4.919315 6.875459 6.569983 6.601842 7.521221 42 H 5.274642 6.506253 2.259327 3.352478 3.524235 43 H 4.702401 6.971453 3.832252 2.599076 2.703601 6 7 8 9 10 6 N 0.000000 7 N 2.252230 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181991 6.620931 6.150781 0.000000 10 N 15.678317 14.237917 13.681760 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410904 12 C 1.322655 2.200077 1.340549 7.194394 14.602498 13 C 3.609829 2.432718 1.452929 4.912315 12.370937 14 C 4.480623 2.871158 2.438413 3.779511 11.382491 15 C 4.923498 3.735760 3.286251 3.585385 10.939928 16 C 5.545488 4.219072 4.204068 3.989434 11.057507 17 C 6.140347 5.177249 5.143625 4.763547 11.238320 18 C 6.414926 5.851346 5.517211 5.014667 11.064732 19 C 5.670257 5.359321 4.752775 4.981047 11.298354 20 C 4.764358 4.266106 3.537180 4.479241 11.388819 21 C 5.778412 4.332111 3.760721 2.408604 9.954175 22 C 7.084290 5.394085 5.047188 1.301525 8.877406 23 C 9.193513 7.256054 7.183721 2.306980 7.768298 24 C 9.300256 7.567233 7.257598 1.376982 6.865846 25 C 10.626954 8.980613 8.586855 2.459326 5.390087 26 C 11.805660 10.039958 9.744849 3.737053 4.831788 27 C 13.039111 11.342124 10.982053 4.876597 3.509242 28 C 13.212420 11.691294 11.193830 5.074558 2.595219 29 C 12.178950 10.804405 10.209445 4.229184 3.510288 30 C 10.852780 9.431014 8.869482 2.845653 4.833024 31 C 14.570686 13.097418 12.564475 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562970 16.160921 33 H 2.150385 3.228120 2.128976 7.341935 14.525079 34 H 5.852830 4.200498 4.460008 4.096973 11.170441 35 H 7.452107 6.933197 6.600129 5.442140 10.772315 36 H 6.027940 4.878728 4.035734 2.571380 9.727501 37 H 10.054201 8.034318 8.076764 3.349824 7.731186 38 H 11.849565 9.953468 9.787624 4.091077 5.633147 39 H 13.949275 12.179286 11.880674 5.839044 3.491192 40 H 12.494388 11.279013 10.588647 4.862104 3.493131 41 H 10.075945 8.806481 8.150499 2.478991 5.649357 42 H 3.933458 3.307650 2.068635 4.962769 12.160859 43 H 4.155118 2.793262 2.085097 5.134209 12.484635 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537229 0.000000 14 C 4.056597 3.614562 1.517768 0.000000 15 C 4.658299 4.122785 2.692127 1.572098 0.000000 16 C 5.043866 5.040786 3.893800 2.590434 1.479086 17 C 5.771190 5.741013 4.991034 3.827764 2.451106 18 C 6.345625 5.883218 5.310169 4.373754 2.813112 19 C 5.827583 4.972181 4.517281 3.896142 2.435375 20 C 4.883502 3.909813 3.185586 2.686995 1.469434 21 C 5.477258 4.792698 2.598773 1.469025 1.584592 22 C 6.610913 6.176940 3.886066 2.620848 2.680477 23 C 8.506923 8.407938 6.088539 4.794257 4.887761 24 C 8.796818 8.380960 6.046673 4.835978 4.718636 25 C 10.195683 9.652199 7.329796 6.190552 5.946552 26 C 11.283949 10.869294 8.494515 7.334196 7.186345 27 C 12.574853 12.062252 9.703776 8.585245 8.353616 28 C 12.881641 12.172026 9.897529 8.852860 8.474910 29 C 11.949177 11.105967 8.924871 7.939421 7.460889 30 C 10.585373 9.802719 7.597331 6.570182 6.130817 31 C 14.277591 13.508672 11.258730 10.247887 9.829962 32 H 1.080214 3.136533 4.463222 4.873026 5.426476 33 H 3.150503 1.079563 2.876451 4.063529 4.430834 34 H 5.115668 5.456981 4.160556 2.759300 2.219281 35 H 7.404679 6.933295 6.349494 5.375711 3.807094 36 H 5.950305 4.890342 2.756752 2.177707 2.211851 37 H 9.280721 9.331932 7.031407 5.735407 5.865079 38 H 11.217493 10.981437 8.580659 7.388331 7.382916 39 H 13.427811 12.997904 10.609363 9.477108 9.302810 40 H 12.372930 11.386687 9.318664 8.419652 7.841580 41 H 9.908141 8.997564 6.901852 5.948616 5.402252 42 H 4.145739 2.666377 1.086333 2.176649 2.907520 43 H 3.904302 3.175107 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448526 0.000000 19 C 2.775084 2.382837 1.350887 0.000000 20 C 2.440256 2.729900 2.349679 1.336453 0.000000 21 C 2.639522 3.734477 4.059043 3.642736 2.644887 22 C 3.100385 4.137624 4.645966 4.582733 3.860397 23 C 4.748868 5.594365 6.315826 6.620370 6.126057 24 C 4.818087 5.539061 5.952739 6.136320 5.728118 25 C 6.054348 6.589563 6.809344 7.017343 6.771135 26 C 7.169482 7.705136 8.034748 8.338909 8.098549 27 C 8.358119 8.782013 8.976340 9.282939 9.144519 28 C 8.590151 8.895997 8.862628 9.090510 9.059103 29 C 7.693973 7.959152 7.776958 7.902453 7.901711 30 C 6.385776 6.755878 6.674211 6.776295 6.670681 31 C 9.946747 10.176318 10.057382 10.289253 10.331955 32 H 5.571608 6.224292 6.926039 6.563631 5.725606 33 H 5.521575 6.133500 6.029442 4.941145 3.929323 34 H 1.082038 2.111832 3.397737 3.856979 3.429582 35 H 3.307818 2.185032 1.088529 2.160084 3.326910 36 H 3.478730 4.387716 4.375350 3.699568 2.711151 37 H 5.577777 6.368238 7.177133 7.587401 7.136469 38 H 7.268680 7.894754 8.405303 8.762413 8.441842 39 H 9.242528 9.676362 9.941853 10.298915 10.152383 40 H 8.154162 8.316239 7.947412 7.997548 8.092007 41 H 5.794846 6.125778 5.889500 5.866714 5.780981 42 H 4.305711 5.247932 5.271405 4.269425 2.964866 43 H 4.680008 5.878806 6.294717 5.551956 4.220382 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864038 3.588689 2.539837 1.475911 0.000000 26 C 6.093613 4.721441 3.029355 2.508523 1.400482 27 C 7.279007 5.973965 4.410655 3.779734 2.421918 28 C 7.450536 6.309413 5.210182 4.270647 2.794868 29 C 6.490746 5.521079 4.950605 3.765181 2.421881 30 C 5.131186 4.136213 3.768396 2.486044 1.399935 31 C 8.828700 7.727473 6.621501 5.706019 4.230254 32 H 6.302767 7.324384 9.050048 9.460070 10.887574 33 H 5.009494 6.461467 8.796827 8.608596 9.784769 34 H 2.960634 3.076430 4.312624 4.685167 6.013873 35 H 4.893719 5.287770 6.708823 6.258291 6.924064 36 H 1.085133 2.128775 4.479197 3.910616 4.947719 37 H 4.931998 3.482963 1.080081 2.211014 2.943519 38 H 6.288639 4.840922 2.738260 2.738074 2.162428 39 H 8.220259 6.865740 5.072239 4.653622 3.404636 40 H 6.951526 6.156798 5.889986 4.632703 3.404676 41 H 4.481552 3.742406 4.034337 2.678142 2.147181 42 H 2.758275 4.153796 6.487367 6.216865 7.367772 43 H 3.078048 4.113088 6.091168 6.147131 7.433727 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918120 13.235192 13.610284 12.727645 11.354144 33 H 11.055609 12.180032 12.174862 11.039743 9.791879 34 H 6.984688 8.246299 8.652139 7.900134 6.573271 35 H 8.102938 8.923420 8.717442 7.641578 6.671471 36 H 6.251251 7.320109 7.320543 6.249394 4.962087 37 H 2.923494 4.253714 5.283559 5.303817 4.304215 38 H 1.084329 2.131311 3.384798 3.871984 3.401637 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871190 3.392692 2.145006 1.083332 42 H 8.610080 9.730550 9.775240 8.706385 7.439616 43 H 8.502343 9.727568 10.008296 9.124537 7.809091 31 32 33 34 35 31 C 0.000000 32 H 15.019100 0.000000 33 H 13.463566 4.165985 0.000000 34 H 10.040128 5.510415 6.080537 0.000000 35 H 9.822343 7.950802 7.025828 4.190723 0.000000 36 H 8.638293 6.873435 4.873717 3.970086 5.143665 37 H 6.623483 9.745323 9.774928 5.015295 7.510458 38 H 4.583316 11.782589 11.261589 6.924088 8.543994 39 H 2.675138 14.051051 13.152254 9.050282 9.876290 40 H 2.676101 13.192921 11.226359 8.483514 7.735050 41 H 4.596810 10.721493 8.920090 6.136746 5.917891 42 H 11.083013 5.194895 2.573190 4.782278 6.256888 43 H 11.371351 4.811162 3.529794 4.757743 7.318236 36 37 38 39 40 36 H 0.000000 37 H 5.551559 0.000000 38 H 6.589680 2.280458 0.000000 39 H 8.309997 4.707674 2.454497 0.000000 40 H 6.579895 6.321488 4.956013 4.302101 0.000000 41 H 4.182860 4.775460 4.295505 4.955130 2.476302 42 H 2.492789 7.493916 8.823880 10.686078 8.984327 43 H 3.219985 6.969512 8.507386 10.579517 9.580587 41 42 43 41 H 0.000000 42 H 6.645187 0.000000 43 H 7.209353 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251280 0.0642728 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1500558620 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1159300962 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000012 -0.000024 0.000014 Rot= 1.000000 0.000001 -0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2861 1721. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2155 375. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001662 -0.000000387 0.000000140 2 9 -0.000000117 -0.000002583 -0.000000199 3 9 -0.000001312 0.000001153 -0.000000015 4 8 0.000001681 0.000000700 0.000000009 5 1 0.000001776 0.000000520 0.000000277 6 7 0.000000522 0.000001956 0.000000096 7 7 0.000001286 0.000001300 0.000000227 8 7 0.000000695 0.000001791 0.000000193 9 7 -0.000000141 0.000000069 -0.000000143 10 7 -0.000001800 -0.000001402 -0.000000210 11 6 0.000001257 0.000001346 0.000000406 12 6 -0.000000143 0.000002139 0.000000041 13 6 0.000000451 0.000002008 0.000000115 14 6 0.000000138 0.000000312 0.000000202 15 6 -0.000000049 0.000000706 -0.000000067 16 6 0.000000136 -0.000000904 0.000000015 17 6 -0.000000527 -0.000001768 -0.000000155 18 6 -0.000001513 -0.000001514 -0.000000177 19 6 -0.000001638 -0.000000371 -0.000000231 20 6 -0.000001566 -0.000000075 -0.000000147 21 6 0.000000442 0.000000590 0.000000009 22 6 0.000000375 0.000000206 0.000000111 23 6 0.000001580 -0.000000701 0.000000029 24 6 0.000000451 -0.000000465 0.000000063 25 6 0.000000048 -0.000000607 -0.000000035 26 6 0.000000584 -0.000000995 -0.000000106 27 6 0.000000121 -0.000001121 0.000000028 28 6 -0.000000916 -0.000001120 -0.000000179 29 6 -0.000001488 -0.000000632 -0.000000173 30 6 -0.000000980 -0.000000628 -0.000000139 31 6 -0.000001364 -0.000001220 -0.000000211 32 1 0.000001745 0.000001072 0.000000247 33 1 -0.000000689 0.000002517 0.000000156 34 1 0.000000910 -0.000001084 0.000000024 35 1 -0.000002031 -0.000002064 -0.000000377 36 1 -0.000000514 0.000001108 0.000000087 37 1 0.000002010 -0.000001066 0.000000109 38 1 0.000001386 -0.000001066 0.000000062 39 1 0.000000560 -0.000001424 -0.000000052 40 1 -0.000002275 -0.000000629 -0.000000251 41 1 -0.000001442 -0.000000256 -0.000000171 42 1 -0.000000304 0.000002220 0.000000125 43 1 0.000000993 0.000002370 0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002583 RMS 0.000001016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000064 Search for a local minimum. Step number 140 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -1.23D-11 DEPred=-4.20D-11 R= 2.92D-01 Trust test= 2.92D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-7.95106532D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.50271 0.49729 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 -0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 -0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 0.00000 -0.00000 2.49946 R9 2.55993 -0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 -0.00000 -0.00000 2.74564 R13 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-0.00000 0.00000 0.02164 D91 0.00881 -0.00000 0.00000 -0.00000 0.00000 0.00881 D92 -3.12036 0.00000 0.00000 -0.00000 0.00000 -3.12036 D93 3.13435 -0.00000 -0.00000 0.00000 -0.00000 3.13435 D94 -0.00620 0.00000 -0.00000 0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 -0.00000 0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 -0.00000 0.00000 -0.00000 3.13579 D97 -0.00478 0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D99 3.12460 -0.00000 -0.00000 0.00000 -0.00000 3.12460 D100 -0.01075 -0.00000 -0.00000 0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 -0.00000 0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 -0.00000 0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 -0.00000 0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 -0.00000 0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 -0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 -0.00000 -0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 -0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 -0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 -0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 -0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.765521D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702842 5.253443 7.299974 2 9 0 -1.095079 8.018713 3.886592 3 9 0 3.921122 9.708291 4.018116 4 8 0 3.114607 5.637903 4.848988 5 1 0 3.291255 5.419320 3.912301 6 7 0 5.239028 7.464279 0.932087 7 7 0 4.373492 6.037483 2.444583 8 7 0 4.968092 7.082801 3.068163 9 7 0 2.058782 7.509281 8.470584 10 7 0 -0.511648 9.399489 15.388720 11 6 0 4.559906 6.315736 1.166705 12 6 0 5.473113 7.920351 2.151356 13 6 0 4.956313 7.167529 4.518572 14 6 0 3.554943 6.926156 5.049155 15 6 0 2.442621 8.032166 4.944372 16 6 0 1.083249 7.559936 4.602613 17 6 0 0.139080 8.436342 4.210711 18 6 0 0.379411 9.855948 4.369408 19 6 0 1.668167 10.259552 4.336072 20 6 0 2.682274 9.397529 4.456945 21 6 0 3.103855 7.548848 6.300876 22 6 0 2.322997 6.880696 7.361964 23 6 0 1.047546 5.474351 8.868855 24 6 0 1.335543 6.724883 9.341058 25 6 0 0.939869 7.282838 10.648896 26 6 0 0.403826 6.470889 11.656243 27 6 0 0.026641 7.010274 12.875420 28 6 0 0.187909 8.381320 13.106371 29 6 0 0.728944 9.202098 12.110901 30 6 0 1.100552 8.651697 10.894307 31 6 0 -0.198965 8.944583 14.368669 32 1 0 4.193102 5.666422 0.385228 33 1 0 5.989613 8.831739 2.412232 34 1 0 0.852072 6.506181 4.686058 35 1 0 -0.453369 10.488363 4.671770 36 1 0 3.744841 8.323872 6.708293 37 1 0 0.485828 4.683668 9.344112 38 1 0 0.287397 5.404423 11.498563 39 1 0 -0.386174 6.374526 13.650251 40 1 0 0.854444 10.263524 12.292076 41 1 0 1.520032 9.281001 10.118665 42 1 0 5.344798 8.140595 4.805522 43 1 0 5.602131 6.386956 4.928653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208287 0.000000 3 F 5.961294 5.294738 0.000000 4 O 2.854509 4.931118 4.231888 0.000000 5 H 3.745250 5.098768 4.336266 0.977940 0.000000 6 N 7.611990 7.011235 4.036836 4.815696 4.105771 7 N 5.596599 5.992489 4.019387 2.743287 1.925502 8 N 5.649481 6.189330 2.981905 2.948640 2.508290 9 N 2.566286 5.587427 5.303624 4.211031 5.163804 10 N 9.355291 11.599391 12.208007 11.763724 12.728394 11 C 6.848961 6.502059 4.477502 4.013422 3.154574 12 C 6.916329 6.794253 3.014995 4.248452 3.757205 13 C 4.688816 6.143555 2.788826 2.416777 2.489220 14 C 3.360719 4.916089 2.989549 1.376067 1.905918 15 C 3.717181 3.692479 2.419361 2.488606 2.934674 16 C 3.602716 2.338434 3.607019 2.807370 3.151834 17 C 4.703163 1.342615 3.994846 4.134299 4.373520 18 C 5.614511 2.404717 3.562151 5.050069 5.326485 19 C 5.817821 3.585934 2.341109 4.869797 5.122679 20 C 5.120112 4.061383 1.350514 3.804655 4.061237 21 C 2.868783 4.866270 3.246862 2.399960 3.205511 22 C 1.742523 5.005650 4.661611 2.913113 3.869537 23 C 1.714526 5.990622 7.050770 4.523142 5.441019 24 C 2.542846 6.110083 6.627191 4.952301 5.916140 25 C 3.989468 7.100090 7.664068 6.408918 7.374513 26 C 4.706027 8.062874 9.010722 7.374342 8.331367 27 C 6.081259 9.114507 10.044805 8.708763 9.670902 28 C 6.767044 9.315678 9.914338 9.180211 10.145695 29 C 6.299633 8.506863 8.714322 8.433876 9.385729 30 C 4.982982 7.370857 7.506931 7.048777 7.999740 31 C 8.198038 10.560975 11.166571 10.608403 11.573450 32 H 7.361091 6.764442 5.441375 4.592290 3.648922 33 H 7.420959 7.282006 2.761497 4.940044 4.601733 34 H 3.020880 2.591967 4.485391 2.428893 2.780213 35 H 6.241881 2.669732 4.491319 6.024021 6.347771 36 H 3.734619 5.610698 3.030633 3.326957 4.057060 37 H 2.446276 6.588346 8.087911 5.294071 6.157611 38 H 4.433331 8.166263 9.363990 7.229417 8.159335 39 H 6.778409 9.926476 11.065478 9.500542 10.452922 40 H 7.123325 8.915827 8.841448 9.050097 9.981232 41 H 4.919315 6.875384 6.569970 6.601843 7.521221 42 H 5.274635 6.506251 2.259321 3.352478 3.524233 43 H 4.702389 6.971451 3.832249 2.599077 2.703597 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181988 6.620934 6.150782 0.000000 10 N 15.678315 14.237920 13.681766 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410902 12 C 1.322655 2.200078 1.340549 7.194392 14.602500 13 C 3.609829 2.432717 1.452929 4.912320 12.370949 14 C 4.480622 2.871160 2.438413 3.779511 11.382492 15 C 4.923496 3.735768 3.286253 3.585375 10.939913 16 C 5.545485 4.219082 4.204069 3.989415 11.057475 17 C 6.140338 5.177256 5.143622 4.763531 11.238282 18 C 6.414914 5.851350 5.517207 5.014657 11.064700 19 C 5.670248 5.359327 4.752773 4.981041 11.298333 20 C 4.764355 4.266114 3.537181 4.479232 11.388803 21 C 5.778410 4.332113 3.760720 2.408604 9.954176 22 C 7.084287 5.394087 5.047187 1.301525 8.877406 23 C 9.193510 7.256053 7.183719 2.306980 7.768297 24 C 9.300253 7.567234 7.257598 1.376982 6.865846 25 C 10.626951 8.980615 8.586857 2.459327 5.390087 26 C 11.805656 10.039959 9.744849 3.737052 4.831788 27 C 13.039107 11.342126 10.982054 4.876596 3.509242 28 C 13.212417 11.691296 11.193834 5.074558 2.595219 29 C 12.178948 10.804408 10.209452 4.229186 3.510288 30 C 10.852777 9.431017 8.869489 2.845655 4.833025 31 C 14.570683 13.097421 12.564480 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562969 16.160917 33 H 2.150385 3.228120 2.128975 7.341932 14.525081 34 H 5.852832 4.200511 4.460011 4.096950 11.170404 35 H 7.452094 6.933201 6.600125 5.442134 10.772281 36 H 6.027939 4.878729 4.035734 2.571386 9.727511 37 H 10.054197 8.034317 8.076761 3.349824 7.731184 38 H 11.849560 9.953466 9.787620 4.091074 5.633147 39 H 13.949271 12.179286 11.880673 5.839043 3.491192 40 H 12.494387 11.279017 10.588657 4.862107 3.493131 41 H 10.075943 8.806485 8.150508 2.478995 5.649357 42 H 3.933458 3.307650 2.068635 4.962775 12.160873 43 H 4.155119 2.793258 2.085097 5.134219 12.484656 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056597 3.614560 1.517768 0.000000 15 C 4.658303 4.122781 2.692128 1.572099 0.000000 16 C 5.043871 5.040780 3.893799 2.590433 1.479085 17 C 5.771191 5.741002 4.991033 3.827763 2.451106 18 C 6.345624 5.883203 5.310167 4.373755 2.813112 19 C 5.827584 4.972169 4.517281 3.896144 2.435376 20 C 4.883506 3.909806 3.185586 2.686996 1.469433 21 C 5.477259 4.792694 2.598772 1.469024 1.584592 22 C 6.610913 6.176937 3.886066 2.620847 2.680475 23 C 8.506921 8.407934 6.088537 4.794255 4.887762 24 C 8.796816 8.380958 6.046676 4.835978 4.718630 25 C 10.195681 9.652197 7.329802 6.190552 5.946542 26 C 11.283948 10.869291 8.494516 7.334195 7.186340 27 C 12.574852 12.062249 9.703779 8.585244 8.353608 28 C 12.881639 12.172026 9.897538 8.852861 8.474896 29 C 11.949175 11.105970 8.924887 7.939423 7.460870 30 C 10.585371 9.802721 7.597345 6.570184 6.130799 31 C 14.277589 13.508673 11.258741 10.247888 9.829948 32 H 1.080213 3.136533 4.463221 4.873028 5.426483 33 H 3.150503 1.079563 2.876452 4.063525 4.430824 34 H 5.115677 5.456979 4.160557 2.759299 2.219280 35 H 7.404676 6.933280 6.349494 5.375714 3.807095 36 H 5.950305 4.890340 2.756751 2.177707 2.211851 37 H 9.280719 9.331927 7.031404 5.735405 5.865083 38 H 11.217491 10.981431 8.580653 7.388328 7.382916 39 H 13.427810 12.997900 10.609363 9.477106 9.302805 40 H 12.372928 11.386692 9.318685 8.419656 7.841557 41 H 9.908139 8.997568 6.901872 5.948620 5.402228 42 H 4.145739 2.666378 1.086333 2.176649 2.907519 43 H 3.904300 3.175110 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382838 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639520 3.734478 4.059048 3.642742 2.644888 22 C 3.100380 4.137623 4.645970 4.582739 3.860397 23 C 4.748869 5.594373 6.315839 6.620381 6.126060 24 C 4.818073 5.539051 5.952736 6.136319 5.728113 25 C 6.054328 6.589543 6.809331 7.017335 6.771126 26 C 7.169472 7.705131 8.034748 8.338910 8.098545 27 C 8.358104 8.781999 8.976333 9.282935 9.144512 28 C 8.590123 8.895964 8.862603 9.090493 9.059089 29 C 7.693935 7.959104 7.776916 7.902425 7.901692 30 C 6.385739 6.755832 6.674173 6.776270 6.670662 31 C 9.946717 10.176282 10.057352 10.289234 10.331939 32 H 5.571617 6.224297 6.926041 6.563636 5.725613 33 H 5.521563 6.133483 6.029420 4.941124 3.929308 34 H 1.082038 2.111832 3.397737 3.856981 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478729 4.387719 4.375357 3.699576 2.711153 37 H 5.577781 6.368250 7.177150 7.587415 7.136474 38 H 7.268682 7.894765 8.405319 8.762424 8.441843 39 H 9.242519 9.676358 9.941855 10.298916 10.152378 40 H 8.154114 8.316177 7.947355 7.997509 8.091982 41 H 5.794797 6.125717 5.889443 5.866676 5.780956 42 H 4.305709 5.247930 5.271403 4.269424 2.964865 43 H 4.680008 5.878805 6.294716 5.551957 4.220382 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093611 4.721439 3.029356 2.508523 1.400482 27 C 7.279007 5.973964 4.410655 3.779734 2.421918 28 C 7.450537 6.309413 5.210182 4.270647 2.794868 29 C 6.490749 5.521080 4.950604 3.765181 2.421881 30 C 5.131189 4.136214 3.768394 2.486044 1.399935 31 C 8.828702 7.727473 6.621500 5.706019 4.230254 32 H 6.302768 7.324384 9.050046 9.460068 10.887572 33 H 5.009488 6.461462 8.796822 8.608592 9.784767 34 H 2.960628 3.076419 4.312617 4.685147 6.013846 35 H 4.893728 5.287779 6.708843 6.258293 6.924055 36 H 1.085133 2.128776 4.479197 3.910619 4.947724 37 H 4.931998 3.482963 1.080081 2.211014 2.943518 38 H 6.288636 4.840919 2.738263 2.738074 2.162428 39 H 8.220258 6.865739 5.072240 4.653622 3.404636 40 H 6.951531 6.156799 5.889984 4.632703 3.404676 41 H 4.481557 3.742408 4.034334 2.678142 2.147181 42 H 2.758274 4.153796 6.487365 6.216869 7.367779 43 H 3.078047 4.113089 6.091164 6.147136 7.433739 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918119 13.235190 13.610280 12.727640 11.354139 33 H 11.055604 12.180029 12.174862 11.039747 9.791881 34 H 6.984672 8.246278 8.652105 7.900091 6.573229 35 H 8.102946 8.923418 8.717416 7.641532 6.671430 36 H 6.251251 7.320110 7.320551 6.249408 4.962101 37 H 2.923496 4.253714 5.283557 5.303814 4.304212 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392692 2.145006 1.083332 42 H 8.610081 9.730554 9.775251 8.706404 7.439634 43 H 8.502345 9.727575 10.008314 9.124564 7.809115 31 32 33 34 35 31 C 0.000000 32 H 15.019095 0.000000 33 H 13.463567 4.165985 0.000000 34 H 10.040092 5.510428 6.080530 0.000000 35 H 9.822313 7.950802 7.025805 4.190723 0.000000 36 H 8.638302 6.873437 4.873712 3.970082 5.143676 37 H 6.623482 9.745322 9.774923 5.015292 7.510482 38 H 4.583316 11.782589 11.261580 6.924084 8.544020 39 H 2.675138 14.051050 13.152248 9.050267 9.876299 40 H 2.676101 13.192915 11.226366 8.483463 7.734984 41 H 4.596810 10.721487 8.920096 6.136694 5.917829 42 H 11.083027 5.194896 2.573190 4.782277 6.256888 43 H 11.371370 4.811159 3.529800 4.757744 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589673 2.280465 0.000000 39 H 8.309995 4.707676 2.454498 0.000000 40 H 6.579914 6.321483 4.956013 4.302101 0.000000 41 H 4.182883 4.775455 4.295504 4.955130 2.476302 42 H 2.492787 7.493913 8.823873 10.686078 8.984352 43 H 3.219982 6.969506 8.507378 10.579518 9.580621 41 42 43 41 H 0.000000 42 H 6.645212 0.000000 43 H 7.209386 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251286 0.0642730 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1504104561 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1162846840 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000006 0.000011 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3042. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2785 1336. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2504 1732. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001620 -0.000000316 0.000000091 2 9 -0.000000201 -0.000002602 -0.000000228 3 9 -0.000001211 0.000001173 -0.000000114 4 8 0.000001609 0.000000685 0.000000141 5 1 0.000001771 0.000000564 0.000000196 6 7 0.000000519 0.000001867 0.000000181 7 7 0.000001268 0.000001302 0.000000205 8 7 0.000000596 0.000001887 0.000000208 9 7 0.000000046 -0.000000032 -0.000000053 10 7 -0.000001703 -0.000001475 -0.000000362 11 6 0.000001256 0.000001364 0.000000248 12 6 -0.000000012 0.000002110 0.000000061 13 6 0.000000381 0.000001940 0.000000221 14 6 0.000000326 0.000000709 0.000000147 15 6 -0.000000170 0.000000113 0.000000091 16 6 0.000000136 -0.000000904 -0.000000045 17 6 -0.000000334 -0.000001726 -0.000000176 18 6 -0.000001547 -0.000001349 -0.000000245 19 6 -0.000002013 -0.000000516 -0.000000228 20 6 -0.000001313 0.000000075 -0.000000004 21 6 0.000000212 0.000000649 -0.000000006 22 6 0.000000451 0.000000247 0.000000089 23 6 0.000001442 -0.000000695 0.000000058 24 6 0.000000496 -0.000000417 0.000000051 25 6 0.000000010 -0.000000659 -0.000000027 26 6 0.000000531 -0.000000957 -0.000000117 27 6 0.000000039 -0.000001363 -0.000000141 28 6 -0.000000837 -0.000001119 -0.000000327 29 6 -0.000001297 -0.000000598 -0.000000286 30 6 -0.000000936 -0.000000610 -0.000000147 31 6 -0.000001545 -0.000001021 0.000000249 32 1 0.000001763 0.000001059 0.000000244 33 1 -0.000000687 0.000002493 0.000000134 34 1 0.000000925 -0.000001058 -0.000000017 35 1 -0.000001956 -0.000002108 -0.000000317 36 1 -0.000000527 0.000001120 0.000000061 37 1 0.000001981 -0.000001072 0.000000104 38 1 0.000001269 -0.000001040 0.000000025 39 1 0.000000449 -0.000001416 -0.000000040 40 1 -0.000002161 -0.000000607 -0.000000180 41 1 -0.000001353 -0.000000273 -0.000000115 42 1 -0.000000300 0.000002195 0.000000120 43 1 0.000001007 0.000002383 0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002602 RMS 0.000001004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000115 Search for a local minimum. Step number 141 out of a maximum of 246 All quantities 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= 5.68D-11 DEPred=-2.77D-11 R=-2.06D+00 Trust test=-2.06D+00 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-3.17828379D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.34045 0.65955 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 -0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 -0.00000 0.00000 3.23998 R3 2.53717 0.00000 -0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 -0.00000 0.00000 -0.00000 2.55210 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 0.00000 2.60039 R7 2.56014 0.00000 -0.00000 0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 -0.00000 0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 0.00000 2.49640 R11 2.53327 0.00000 -0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 -0.00000 0.00000 2.74564 R13 2.45953 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0.02164 D91 0.00881 0.00000 -0.00000 -0.00000 -0.00000 0.00881 D92 -3.12036 -0.00000 -0.00000 -0.00000 -0.00000 -3.12036 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 -0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D99 3.12460 -0.00000 0.00000 0.00000 0.00000 3.12460 D100 -0.01075 0.00000 0.00000 -0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 -0.00000 0.00000 0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 0.00000 0.00000 -0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-5.106382D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702818 5.253454 7.299967 2 9 0 -1.095079 8.018686 3.886553 3 9 0 3.921111 9.708296 4.018119 4 8 0 3.114611 5.637905 4.848994 5 1 0 3.291264 5.419321 3.912308 6 7 0 5.239041 7.464282 0.932097 7 7 0 4.373503 6.037487 2.444592 8 7 0 4.968097 7.082808 3.068173 9 7 0 2.058775 7.509284 8.470585 10 7 0 -0.511610 9.399480 15.388741 11 6 0 4.559923 6.315737 1.166715 12 6 0 5.473119 7.920358 2.151366 13 6 0 4.956311 7.167539 4.518581 14 6 0 3.554939 6.926162 5.049158 15 6 0 2.442612 8.032165 4.944364 16 6 0 1.083246 7.559925 4.602596 17 6 0 0.139074 8.436324 4.210681 18 6 0 0.379396 9.855932 4.369374 19 6 0 1.668149 10.259545 4.336049 20 6 0 2.682261 9.397528 4.456935 21 6 0 3.103840 7.548856 6.300875 22 6 0 2.322982 6.880702 7.361961 23 6 0 1.047527 5.474359 8.868850 24 6 0 1.335533 6.724887 9.341058 25 6 0 0.939868 7.282840 10.648900 26 6 0 0.403804 6.470894 11.656238 27 6 0 0.026629 7.010276 12.875420 28 6 0 0.187928 8.381317 13.106384 29 6 0 0.728983 9.202092 12.110922 30 6 0 1.100581 8.651693 10.894324 31 6 0 -0.198936 8.944576 14.368687 32 1 0 4.193124 5.666420 0.385237 33 1 0 5.989615 8.831748 2.412242 34 1 0 0.852073 6.506169 4.686043 35 1 0 -0.453391 10.488344 4.671726 36 1 0 3.744819 8.323885 6.708291 37 1 0 0.485807 4.683677 9.344106 38 1 0 0.287350 5.404432 11.498548 39 1 0 -0.386202 6.374530 13.650244 40 1 0 0.854507 10.263512 12.292107 41 1 0 1.520076 9.280994 10.118688 42 1 0 5.344790 8.140607 4.805531 43 1 0 5.602130 6.386970 4.928668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208276 0.000000 3 F 5.961289 5.294738 0.000000 4 O 2.854511 4.931116 4.231888 0.000000 5 H 3.745251 5.098761 4.336267 0.977940 0.000000 6 N 7.611991 7.011223 4.036839 4.815697 4.105772 7 N 5.596600 5.992478 4.019388 2.743287 1.925503 8 N 5.649484 6.189323 2.981906 2.948640 2.508291 9 N 2.566286 5.587453 5.303622 4.211030 5.163804 10 N 9.355292 11.599455 12.208007 11.763723 12.728394 11 C 6.848962 6.502046 4.477504 4.013423 3.154574 12 C 6.916331 6.794245 3.014998 4.248452 3.757206 13 C 4.688821 6.143552 2.788825 2.416777 2.489220 14 C 3.360721 4.916089 2.989548 1.376067 1.905918 15 C 3.717176 3.692479 2.419361 2.488606 2.934673 16 C 3.602706 2.338434 3.607020 2.807369 3.151830 17 C 4.703153 1.342615 3.994846 4.134298 4.373515 18 C 5.614502 2.404717 3.562151 5.050068 5.326481 19 C 5.817814 3.585934 2.341109 4.869797 5.122677 20 C 5.120106 4.061383 1.350514 3.804655 4.061236 21 C 2.868784 4.866273 3.246858 2.399960 3.205511 22 C 1.742522 5.005658 4.661608 2.913113 3.869537 23 C 1.714526 5.990630 7.050766 4.523143 5.441019 24 C 2.542847 6.110107 6.627188 4.952302 5.916140 25 C 3.989468 7.100128 7.664066 6.408918 7.374513 26 C 4.706028 8.062898 9.010721 7.374342 8.331367 27 C 6.081259 9.114541 10.044804 8.708763 9.670903 28 C 6.767045 9.315733 9.914338 9.180211 10.145696 29 C 6.299634 8.506933 8.714322 8.433875 9.385730 30 C 4.982983 7.370920 7.506930 7.048776 7.999741 31 C 8.198039 10.561035 11.166571 10.608403 11.573451 32 H 7.361091 6.764426 5.441377 4.592290 3.648923 33 H 7.420962 7.282001 2.761500 4.940045 4.601734 34 H 3.020871 2.591967 4.485391 2.428892 2.780208 35 H 6.241872 2.669732 4.491319 6.024020 6.347767 36 H 3.734622 5.610701 3.030627 3.326956 4.057059 37 H 2.446276 6.588351 8.087908 5.294072 6.157612 38 H 4.433331 8.166266 9.363989 7.229418 8.159336 39 H 6.778409 9.926501 11.065477 9.500542 10.452922 40 H 7.123326 8.915911 8.841448 9.050096 9.981233 41 H 4.919316 6.875461 6.569970 6.601842 7.521222 42 H 5.274640 6.506251 2.259320 3.352478 3.524233 43 H 4.702398 6.971449 3.832248 2.599076 2.703597 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181988 6.620933 6.150780 0.000000 10 N 15.678314 14.237918 13.681760 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410903 12 C 1.322655 2.200078 1.340549 7.194391 14.602495 13 C 3.609829 2.432717 1.452929 4.912315 12.370937 14 C 4.480622 2.871159 2.438413 3.779511 11.382490 15 C 4.923495 3.735766 3.286252 3.585383 10.939926 16 C 5.545480 4.219075 4.204066 3.989431 11.057506 17 C 6.140329 5.177247 5.143617 4.763553 11.238331 18 C 6.414906 5.851342 5.517202 5.014678 11.064749 19 C 5.670243 5.359321 4.752770 4.981055 11.298365 20 C 4.764352 4.266111 3.537180 4.479239 11.388818 21 C 5.778409 4.332112 3.760720 2.408604 9.954175 22 C 7.084287 5.394086 5.047187 1.301525 8.877406 23 C 9.193510 7.256054 7.183720 2.306980 7.768299 24 C 9.300253 7.567234 7.257597 1.376982 6.865847 25 C 10.626951 8.980614 8.586855 2.459326 5.390087 26 C 11.805657 10.039959 9.744849 3.737053 4.831788 27 C 13.039108 11.342125 10.982052 4.876597 3.509242 28 C 13.212417 11.691295 11.193830 5.074558 2.595220 29 C 12.178947 10.804406 10.209446 4.229184 3.510288 30 C 10.852777 9.431016 8.869483 2.845653 4.833025 31 C 14.570683 13.097419 12.564475 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562970 16.160921 33 H 2.150385 3.228120 2.128976 7.341930 14.525074 34 H 5.852827 4.200504 4.460008 4.096965 11.170435 35 H 7.452084 6.933193 6.600121 5.442160 10.772345 36 H 6.027938 4.878728 4.035733 2.571381 9.727502 37 H 10.054198 8.034318 8.076762 3.349824 7.731187 38 H 11.849562 9.953468 9.787623 4.091076 5.633147 39 H 13.949272 12.179286 11.880673 5.839044 3.491192 40 H 12.494385 11.279015 10.588648 4.862105 3.493131 41 H 10.075942 8.806483 8.150499 2.478991 5.649357 42 H 3.933458 3.307650 2.068635 4.962770 12.160859 43 H 4.155119 2.793258 2.085097 5.134212 12.484637 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056597 3.614559 1.517768 0.000000 15 C 4.658301 4.122780 2.692128 1.572100 0.000000 16 C 5.043864 5.040777 3.893798 2.590433 1.479085 17 C 5.771180 5.740996 4.991031 3.827763 2.451106 18 C 6.345613 5.883198 5.310167 4.373755 2.813112 19 C 5.827577 4.972165 4.517281 3.896144 2.435377 20 C 4.883503 3.909805 3.185586 2.686996 1.469433 21 C 5.477258 4.792694 2.598773 1.469024 1.584592 22 C 6.610913 6.176937 3.886066 2.620847 2.680476 23 C 8.506922 8.407935 6.088538 4.794256 4.887762 24 C 8.796817 8.380957 6.046674 4.835978 4.718635 25 C 10.195682 9.652196 7.329797 6.190551 5.946550 26 C 11.283948 10.869291 8.494515 7.334195 7.186345 27 C 12.574853 12.062248 9.703775 8.585244 8.353615 28 C 12.881640 12.172023 9.897529 8.852859 8.474908 29 C 11.949177 11.105964 8.924873 7.939421 7.460885 30 C 10.585372 9.802716 7.597333 6.570182 6.130814 31 C 14.277590 13.508669 11.258730 10.247887 9.829960 32 H 1.080213 3.136533 4.463221 4.873027 5.426480 33 H 3.150503 1.079563 2.876452 4.063525 4.430825 34 H 5.115671 5.456976 4.160556 2.759299 2.219280 35 H 7.404665 6.933274 6.349494 5.375714 3.807096 36 H 5.950304 4.890339 2.756752 2.177707 2.211851 37 H 9.280720 9.331928 7.031406 5.735406 5.865082 38 H 11.217492 10.981434 8.580657 7.388330 7.382917 39 H 13.427811 12.997900 10.609362 9.477107 9.302810 40 H 12.372929 11.386684 9.318667 8.419652 7.841576 41 H 9.908140 8.997561 6.901855 5.948616 5.402247 42 H 4.145739 2.666378 1.086333 2.176649 2.907520 43 H 3.904300 3.175110 1.092950 2.120433 3.562228 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639522 3.734481 4.059050 3.642744 2.644887 22 C 3.100385 4.137630 4.645977 4.582742 3.860397 23 C 4.748872 5.594378 6.315842 6.620382 6.126059 24 C 4.818087 5.539070 5.952754 6.136330 5.728118 25 C 6.054348 6.589572 6.809360 7.017354 6.771135 26 C 7.169484 7.705149 8.034766 8.338921 8.098550 27 C 8.358120 8.782025 8.976359 9.282952 9.144519 28 C 8.590150 8.896007 8.862645 9.090520 9.059102 29 C 7.693970 7.959158 7.776972 7.902461 7.901709 30 C 6.385773 6.755883 6.674224 6.776303 6.670678 31 C 9.946747 10.176328 10.057399 10.289264 10.331954 32 H 5.571609 6.224284 6.926029 6.563628 5.725609 33 H 5.521562 6.133479 6.029417 4.941123 3.929309 34 H 1.082038 2.111832 3.397737 3.856981 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478730 4.387721 4.375360 3.699577 2.711151 37 H 5.577782 6.368252 7.177151 7.587415 7.136472 38 H 7.268683 7.894768 8.405323 8.762426 8.441843 39 H 9.242530 9.676376 9.941873 10.298928 10.152384 40 H 8.154157 8.316243 7.947424 7.997555 8.092004 41 H 5.794840 6.125780 5.889509 5.866720 5.780977 42 H 4.305710 5.247930 5.271405 4.269426 2.964866 43 H 4.680007 5.878804 6.294716 5.551957 4.220382 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864038 3.588689 2.539837 1.475911 0.000000 26 C 6.093612 4.721440 3.029355 2.508523 1.400482 27 C 7.279007 5.973965 4.410655 3.779734 2.421918 28 C 7.450536 6.309413 5.210183 4.270648 2.794868 29 C 6.490747 5.521079 4.950606 3.765182 2.421881 30 C 5.131186 4.136213 3.768396 2.486044 1.399935 31 C 8.828701 7.727473 6.621501 5.706020 4.230254 32 H 6.302767 7.324383 9.050047 9.460069 10.887574 33 H 5.009488 6.461462 8.796822 8.608591 9.784764 34 H 2.960630 3.076424 4.312622 4.685161 6.013866 35 H 4.893731 5.287787 6.708848 6.258315 6.924091 36 H 1.085133 2.128775 4.479196 3.910616 4.947720 37 H 4.931998 3.482963 1.080081 2.211014 2.943519 38 H 6.288639 4.840922 2.738261 2.738075 2.162428 39 H 8.220259 6.865740 5.072239 4.653622 3.404637 40 H 6.951527 6.156798 5.889986 4.632703 3.404676 41 H 4.481553 3.742406 4.034336 2.678142 2.147181 42 H 2.758275 4.153796 6.487365 6.216865 7.367772 43 H 3.078048 4.113089 6.091166 6.147132 7.433729 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918120 13.235192 13.610284 12.727645 11.354144 33 H 11.055604 12.180027 12.174856 11.039738 9.791873 34 H 6.984684 8.246295 8.652133 7.900125 6.573262 35 H 8.102968 8.923450 8.717471 7.641603 6.671494 36 H 6.251251 7.320109 7.320544 6.249395 4.962089 37 H 2.923495 4.253714 5.283560 5.303817 4.304215 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871190 3.392692 2.145006 1.083332 42 H 8.610079 9.730549 9.775240 8.706387 7.439618 43 H 8.502343 9.727569 10.008299 9.124541 7.809095 31 32 33 34 35 31 C 0.000000 32 H 15.019100 0.000000 33 H 13.463560 4.165985 0.000000 34 H 10.040121 5.510421 6.080528 0.000000 35 H 9.822373 7.950789 7.025802 4.190722 0.000000 36 H 8.638294 6.873435 4.873712 3.970083 5.143680 37 H 6.623484 9.745323 9.774924 5.015294 7.510485 38 H 4.583316 11.782588 11.261584 6.924086 8.544024 39 H 2.675138 14.051051 13.152249 9.050279 9.876323 40 H 2.676101 13.192921 11.226353 8.483504 7.735072 41 H 4.596810 10.721493 8.920085 6.136735 5.917910 42 H 11.083014 5.194895 2.573190 4.782277 6.256890 43 H 11.371353 4.811159 3.529799 4.757743 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589678 2.280459 0.000000 39 H 8.309996 4.707675 2.454497 0.000000 40 H 6.579898 6.321488 4.956013 4.302101 0.000000 41 H 4.182864 4.775459 4.295505 4.955130 2.476302 42 H 2.492788 7.493914 8.823878 10.686077 8.984330 43 H 3.219985 6.969509 8.507385 10.579516 9.580592 41 42 43 41 H 0.000000 42 H 6.645191 0.000000 43 H 7.209359 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251279 0.0642728 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1499058255 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1157800658 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000001 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1313. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1806 1313. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3065. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2431 2008. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001693 -0.000000365 0.000000174 2 9 -0.000000097 -0.000002559 -0.000000165 3 9 -0.000001387 0.000001105 -0.000000060 4 8 0.000001585 0.000000670 0.000000092 5 1 0.000001764 0.000000565 0.000000237 6 7 0.000000452 0.000001914 0.000000113 7 7 0.000001404 0.000001359 0.000000194 8 7 0.000000568 0.000001830 0.000000212 9 7 -0.000000099 0.000000061 -0.000000052 10 7 -0.000001792 -0.000001412 -0.000000273 11 6 0.000001189 0.000001322 0.000000302 12 6 -0.000000019 0.000002088 0.000000153 13 6 0.000000489 0.000001983 0.000000139 14 6 0.000000263 0.000000522 0.000000111 15 6 -0.000000001 0.000000420 -0.000000002 16 6 0.000000125 -0.000000950 -0.000000028 17 6 -0.000000618 -0.000001788 -0.000000216 18 6 -0.000001497 -0.000001364 -0.000000278 19 6 -0.000001710 -0.000000601 -0.000000174 20 6 -0.000001350 0.000000200 -0.000000119 21 6 0.000000265 0.000000695 0.000000028 22 6 0.000000448 0.000000193 0.000000074 23 6 0.000001495 -0.000000657 0.000000067 24 6 0.000000472 -0.000000528 0.000000061 25 6 0.000000049 -0.000000648 -0.000000047 26 6 0.000000611 -0.000000970 -0.000000063 27 6 0.000000123 -0.000001189 -0.000000052 28 6 -0.000000913 -0.000001076 -0.000000212 29 6 -0.000001465 -0.000000669 -0.000000210 30 6 -0.000001010 -0.000000577 -0.000000132 31 6 -0.000001376 -0.000001211 -0.000000132 32 1 0.000001748 0.000001062 0.000000223 33 1 -0.000000682 0.000002526 0.000000137 34 1 0.000000909 -0.000001142 0.000000008 35 1 -0.000002029 -0.000002071 -0.000000300 36 1 -0.000000501 0.000001115 0.000000083 37 1 0.000001994 -0.000001060 0.000000100 38 1 0.000001364 -0.000001074 0.000000056 39 1 0.000000543 -0.000001429 -0.000000046 40 1 -0.000002264 -0.000000608 -0.000000242 41 1 -0.000001425 -0.000000253 -0.000000153 42 1 -0.000000306 0.000002187 0.000000126 43 1 0.000000990 0.000002383 0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002559 RMS 0.000001011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000038 Search for a local minimum. Step number 142 out of a maximum of 246 All quantities 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= -5.37D-11 DEPred=-5.11D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-3.24359457D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.73781 0.26219 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 -0.00000 0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 -0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 -0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 -0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 -0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 0.00000 -0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79507 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 -0.00000 -0.00000 0.00000 0.00000 2.77683 R25 2.99444 0.00000 -0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 0.00000 -0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 0.00000 -0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 -0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 -0.00000 -0.00000 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0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.495512D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702825 5.253451 7.299969 2 9 0 -1.095080 8.018693 3.886567 3 9 0 3.921112 9.708295 4.018115 4 8 0 3.114610 5.637904 4.848992 5 1 0 3.291262 5.419320 3.912306 6 7 0 5.239039 7.464280 0.932094 7 7 0 4.373502 6.037485 2.444590 8 7 0 4.968096 7.082806 3.068170 9 7 0 2.058777 7.509283 8.470585 10 7 0 -0.511620 9.399483 15.388735 11 6 0 4.559921 6.315735 1.166712 12 6 0 5.473118 7.920356 2.151363 13 6 0 4.956312 7.167537 4.518578 14 6 0 3.554940 6.926160 5.049157 15 6 0 2.442614 8.032165 4.944366 16 6 0 1.083246 7.559928 4.602602 17 6 0 0.139075 8.436329 4.210691 18 6 0 0.379399 9.855936 4.369386 19 6 0 1.668153 10.259546 4.336057 20 6 0 2.682263 9.397528 4.456938 21 6 0 3.103844 7.548854 6.300875 22 6 0 2.322987 6.880701 7.361962 23 6 0 1.047532 5.474357 8.868851 24 6 0 1.335535 6.724886 9.341058 25 6 0 0.939868 7.282840 10.648899 26 6 0 0.403808 6.470893 11.656238 27 6 0 0.026630 7.010276 12.875419 28 6 0 0.187923 8.381318 13.106380 29 6 0 0.728974 9.202093 12.110917 30 6 0 1.100575 8.651693 10.894320 31 6 0 -0.198944 8.944578 14.368682 32 1 0 4.193122 5.666418 0.385235 33 1 0 5.989613 8.831747 2.412238 34 1 0 0.852073 6.506172 4.686048 35 1 0 -0.453386 10.488348 4.671743 36 1 0 3.744826 8.323881 6.708291 37 1 0 0.485813 4.683675 9.344107 38 1 0 0.287359 5.404431 11.498550 39 1 0 -0.386198 6.374530 13.650244 40 1 0 0.854494 10.263515 12.292099 41 1 0 1.520068 9.280995 10.118683 42 1 0 5.344791 8.140606 4.805528 43 1 0 5.602130 6.386968 4.928664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208277 0.000000 3 F 5.961292 5.294738 0.000000 4 O 2.854511 4.931116 4.231888 0.000000 5 H 3.745251 5.098765 4.336267 0.977940 0.000000 6 N 7.611991 7.011230 4.036838 4.815697 4.105771 7 N 5.596600 5.992485 4.019388 2.743287 1.925503 8 N 5.649483 6.189327 2.981906 2.948640 2.508291 9 N 2.566286 5.587444 5.303625 4.211030 5.163804 10 N 9.355292 11.599434 12.208009 11.763724 12.728395 11 C 6.848962 6.502055 4.477503 4.013423 3.154574 12 C 6.916331 6.794250 3.014997 4.248452 3.757206 13 C 4.688820 6.143553 2.788826 2.416777 2.489220 14 C 3.360720 4.916089 2.989549 1.376067 1.905918 15 C 3.717177 3.692479 2.419361 2.488606 2.934674 16 C 3.602708 2.338434 3.607019 2.807370 3.151832 17 C 4.703154 1.342615 3.994846 4.134298 4.373518 18 C 5.614503 2.404718 3.562151 5.050069 5.326484 19 C 5.817815 3.585934 2.341109 4.869796 5.122679 20 C 5.120108 4.061383 1.350514 3.804655 4.061237 21 C 2.868784 4.866271 3.246861 2.399960 3.205511 22 C 1.742522 5.005654 4.661610 2.913113 3.869537 23 C 1.714526 5.990625 7.050768 4.523143 5.441020 24 C 2.542846 6.110098 6.627191 4.952302 5.916141 25 C 3.989468 7.100114 7.664069 6.408919 7.374513 26 C 4.706027 8.062886 9.010723 7.374342 8.331368 27 C 6.081259 9.114527 10.044807 8.708763 9.670903 28 C 6.767044 9.315714 9.914340 9.180211 10.145696 29 C 6.299634 8.506912 8.714324 8.433876 9.385730 30 C 4.982982 7.370901 7.506932 7.048776 7.999742 31 C 8.198039 10.561015 11.166573 10.608404 11.573452 32 H 7.361091 6.764437 5.441376 4.592290 3.648923 33 H 7.420961 7.282004 2.761498 4.940044 4.601734 34 H 3.020873 2.591967 4.485391 2.428892 2.780210 35 H 6.241872 2.669732 4.491320 6.024020 6.347770 36 H 3.734621 5.610700 3.030632 3.326956 4.057060 37 H 2.446276 6.588346 8.087910 5.294072 6.157612 38 H 4.433331 8.166259 9.363991 7.229418 8.159336 39 H 6.778409 9.926488 11.065479 9.500543 10.452922 40 H 7.123326 8.915887 8.841450 9.050097 9.981233 41 H 4.919315 6.875440 6.569972 6.601842 7.521222 42 H 5.274639 6.506250 2.259321 3.352478 3.524233 43 H 4.702396 6.971450 3.832249 2.599077 2.703597 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181989 6.620933 6.150781 0.000000 10 N 15.678315 14.237919 13.681762 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410904 12 C 1.322655 2.200078 1.340549 7.194391 14.602497 13 C 3.609829 2.432717 1.452929 4.912316 12.370940 14 C 4.480622 2.871160 2.438413 3.779511 11.382491 15 C 4.923497 3.735768 3.286253 3.585380 10.939922 16 C 5.545484 4.219080 4.204068 3.989426 11.057496 17 C 6.140335 5.177253 5.143620 4.763545 11.238315 18 C 6.414912 5.851348 5.517205 5.014670 11.064733 19 C 5.670248 5.359325 4.752772 4.981050 11.298354 20 C 4.764355 4.266114 3.537181 4.479237 11.388814 21 C 5.778410 4.332113 3.760720 2.408604 9.954175 22 C 7.084288 5.394087 5.047187 1.301525 8.877406 23 C 9.193511 7.256054 7.183720 2.306980 7.768298 24 C 9.300254 7.567234 7.257598 1.376982 6.865847 25 C 10.626951 8.980615 8.586856 2.459326 5.390087 26 C 11.805658 10.039959 9.744849 3.737053 4.831788 27 C 13.039108 11.342126 10.982053 4.876597 3.509242 28 C 13.212417 11.691296 11.193831 5.074558 2.595220 29 C 12.178948 10.804407 10.209447 4.229184 3.510289 30 C 10.852777 9.431017 8.869484 2.845653 4.833025 31 C 14.570684 13.097420 12.564476 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562971 16.160922 33 H 2.150385 3.228120 2.128975 7.341931 14.525076 34 H 5.852830 4.200508 4.460010 4.096960 11.170426 35 H 7.452092 6.933199 6.600124 5.442149 10.772322 36 H 6.027939 4.878729 4.035733 2.571383 9.727505 37 H 10.054198 8.034319 8.076762 3.349824 7.731186 38 H 11.849562 9.953468 9.787623 4.091076 5.633147 39 H 13.949272 12.179287 11.880674 5.839044 3.491192 40 H 12.494386 11.279016 10.588650 4.862105 3.493132 41 H 10.075943 8.806484 8.150501 2.478991 5.649358 42 H 3.933458 3.307650 2.068635 4.962771 12.160863 43 H 4.155119 2.793258 2.085097 5.134213 12.484641 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056598 3.614560 1.517768 0.000000 15 C 4.658304 4.122781 2.692128 1.572099 0.000000 16 C 5.043870 5.040779 3.893798 2.590433 1.479085 17 C 5.771188 5.741000 4.991032 3.827763 2.451106 18 C 6.345621 5.883202 5.310167 4.373755 2.813112 19 C 5.827582 4.972168 4.517281 3.896144 2.435376 20 C 4.883506 3.909806 3.185586 2.686996 1.469433 21 C 5.477259 4.792694 2.598772 1.469024 1.584592 22 C 6.610914 6.176937 3.886066 2.620848 2.680476 23 C 8.506923 8.407935 6.088537 4.794256 4.887762 24 C 8.796817 8.380957 6.046674 4.835978 4.718633 25 C 10.195682 9.652196 7.329798 6.190552 5.946547 26 C 11.283949 10.869291 8.494515 7.334195 7.186343 27 C 12.574853 12.062249 9.703777 8.585245 8.353612 28 C 12.881640 12.172024 9.897532 8.852860 8.474904 29 C 11.949177 11.105965 8.924876 7.939421 7.460881 30 C 10.585373 9.802718 7.597335 6.570182 6.130810 31 C 14.277591 13.508671 11.258733 10.247887 9.829956 32 H 1.080213 3.136533 4.463221 4.873028 5.426483 33 H 3.150503 1.079563 2.876452 4.063525 4.430824 34 H 5.115675 5.456977 4.160556 2.759299 2.219280 35 H 7.404673 6.933278 6.349494 5.375714 3.807095 36 H 5.950305 4.890340 2.756751 2.177707 2.211851 37 H 9.280720 9.331928 7.031405 5.735406 5.865081 38 H 11.217493 10.981434 8.580657 7.388330 7.382916 39 H 13.427811 12.997901 10.609363 9.477107 9.302808 40 H 12.372930 11.386686 9.318670 8.419653 7.841570 41 H 9.908141 8.997562 6.901858 5.948617 5.402242 42 H 4.145739 2.666378 1.086333 2.176649 2.907519 43 H 3.904300 3.175110 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775085 2.382838 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639521 3.734480 4.059049 3.642743 2.644888 22 C 3.100383 4.137627 4.645974 4.582740 3.860397 23 C 4.748870 5.594374 6.315839 6.620380 6.126059 24 C 4.818082 5.539063 5.952747 6.136326 5.728117 25 C 6.054341 6.589562 6.809349 7.017347 6.771132 26 C 7.169478 7.705140 8.034757 8.338916 8.098548 27 C 8.358114 8.782014 8.976348 9.282945 9.144517 28 C 8.590141 8.895992 8.862631 9.090511 9.059098 29 C 7.693960 7.959142 7.776954 7.902450 7.901704 30 C 6.385763 6.755868 6.674208 6.776293 6.670674 31 C 9.946737 10.176313 10.057384 10.289254 10.331950 32 H 5.571615 6.224293 6.926039 6.563634 5.725613 33 H 5.521562 6.133481 6.029419 4.941124 3.929309 34 H 1.082038 2.111832 3.397737 3.856980 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478730 4.387721 4.375359 3.699577 2.711153 37 H 5.577780 6.368249 7.177149 7.587413 7.136472 38 H 7.268680 7.894763 8.405317 8.762423 8.441843 39 H 9.242525 9.676367 9.941864 10.298922 10.152382 40 H 8.154145 8.316224 7.947404 7.997542 8.091998 41 H 5.794828 6.125762 5.889490 5.866707 5.780972 42 H 4.305709 5.247930 5.271404 4.269424 2.964865 43 H 4.680007 5.878804 6.294716 5.551957 4.220382 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864038 3.588689 2.539837 1.475911 0.000000 26 C 6.093612 4.721440 3.029355 2.508523 1.400482 27 C 7.279007 5.973965 4.410655 3.779734 2.421918 28 C 7.450536 6.309413 5.210183 4.270647 2.794868 29 C 6.490747 5.521079 4.950605 3.765181 2.421881 30 C 5.131187 4.136213 3.768395 2.486044 1.399935 31 C 8.828701 7.727473 6.621501 5.706020 4.230254 32 H 6.302768 7.324385 9.050048 9.460070 10.887575 33 H 5.009488 6.461462 8.796822 8.608591 9.784765 34 H 2.960629 3.076422 4.312619 4.685156 6.013860 35 H 4.893729 5.287782 6.708843 6.258305 6.924076 36 H 1.085133 2.128775 4.479197 3.910617 4.947721 37 H 4.931998 3.482963 1.080081 2.211014 2.943519 38 H 6.288638 4.840921 2.738261 2.738074 2.162428 39 H 8.220259 6.865740 5.072240 4.653622 3.404637 40 H 6.951527 6.156798 5.889986 4.632703 3.404676 41 H 4.481553 3.742406 4.034336 2.678142 2.147181 42 H 2.758274 4.153796 6.487365 6.216866 7.367774 43 H 3.078047 4.113088 6.091165 6.147133 7.433731 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399684 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918121 13.235192 13.610284 12.727645 11.354144 33 H 11.055604 12.180028 12.174858 11.039740 9.791875 34 H 6.984679 8.246288 8.652124 7.900115 6.573253 35 H 8.102956 8.923435 8.717451 7.641579 6.671473 36 H 6.251251 7.320109 7.320546 6.249398 4.962092 37 H 2.923495 4.253714 5.283559 5.303816 4.304214 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392692 2.145006 1.083332 42 H 8.610080 9.730551 9.775243 8.706390 7.439621 43 H 8.502344 9.727571 10.008302 9.124546 7.809099 31 32 33 34 35 31 C 0.000000 32 H 15.019100 0.000000 33 H 13.463562 4.165985 0.000000 34 H 10.040112 5.510426 6.080529 0.000000 35 H 9.822351 7.950799 7.025805 4.190722 0.000000 36 H 8.638296 6.873436 4.873712 3.970083 5.143679 37 H 6.623484 9.745323 9.774924 5.015292 7.510480 38 H 4.583316 11.782589 11.261584 6.924083 8.544016 39 H 2.675138 14.051052 13.152249 9.050274 9.876309 40 H 2.676101 13.192921 11.226356 8.483493 7.735045 41 H 4.596810 10.721492 8.920087 6.136724 5.917886 42 H 11.083017 5.194895 2.573190 4.782276 6.256889 43 H 11.371357 4.811158 3.529799 4.757743 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589678 2.280460 0.000000 39 H 8.309996 4.707675 2.454497 0.000000 40 H 6.579902 6.321487 4.956013 4.302101 0.000000 41 H 4.182868 4.775459 4.295505 4.955130 2.476302 42 H 2.492787 7.493914 8.823878 10.686078 8.984334 43 H 3.219982 6.969509 8.507384 10.579517 9.580597 41 42 43 41 H 0.000000 42 H 6.645195 0.000000 43 H 7.209364 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251281 0.0642729 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1500074918 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1158817306 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1774. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2355 1846. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1460. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2253 2162. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 2 cycles NFock= 2 Conv=0.71D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001622 -0.000000373 0.000000135 2 9 -0.000000043 -0.000002573 -0.000000206 3 9 -0.000001436 0.000001086 0.000000042 4 8 0.000001593 0.000000625 0.000000107 5 1 0.000001763 0.000000604 0.000000254 6 7 0.000000455 0.000001920 0.000000050 7 7 0.000001401 0.000001388 0.000000242 8 7 0.000000539 0.000001774 0.000000166 9 7 -0.000000050 0.000000052 0.000000060 10 7 -0.000001736 -0.000001423 -0.000000249 11 6 0.000001217 0.000001336 0.000000332 12 6 -0.000000020 0.000002060 0.000000211 13 6 0.000000456 0.000001965 0.000000103 14 6 0.000000410 0.000000565 0.000000113 15 6 -0.000000042 0.000000440 -0.000000010 16 6 0.000000124 -0.000000978 0.000000010 17 6 -0.000000712 -0.000001677 -0.000000223 18 6 -0.000001432 -0.000001455 -0.000000261 19 6 -0.000001685 -0.000000641 -0.000000204 20 6 -0.000001339 0.000000279 -0.000000168 21 6 0.000000217 0.000000652 0.000000064 22 6 0.000000428 0.000000144 0.000000038 23 6 0.000001507 -0.000000615 0.000000051 24 6 0.000000461 -0.000000514 0.000000038 25 6 0.000000031 -0.000000626 -0.000000062 26 6 0.000000567 -0.000000943 -0.000000095 27 6 0.000000084 -0.000001188 -0.000000059 28 6 -0.000000887 -0.000001092 -0.000000203 29 6 -0.000001410 -0.000000671 -0.000000182 30 6 -0.000000976 -0.000000619 -0.000000136 31 6 -0.000001433 -0.000001194 -0.000000137 32 1 0.000001750 0.000001065 0.000000216 33 1 -0.000000676 0.000002534 0.000000126 34 1 0.000000899 -0.000001171 0.000000012 35 1 -0.000002048 -0.000002045 -0.000000362 36 1 -0.000000516 0.000001145 0.000000064 37 1 0.000002010 -0.000001058 0.000000088 38 1 0.000001326 -0.000001069 0.000000042 39 1 0.000000516 -0.000001418 -0.000000052 40 1 -0.000002219 -0.000000615 -0.000000219 41 1 -0.000001396 -0.000000258 -0.000000139 42 1 -0.000000306 0.000002202 0.000000136 43 1 0.000000987 0.000002381 0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002573 RMS 0.000001007 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 0.000000052 Search for a local minimum. Step number 143 out of a maximum of 246 All quantities 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= 1.55D-11 DEPred=-4.50D-12 R=-3.44D+00 Trust test=-3.44D+00 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-6.20878913D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846844D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 -0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 0.00000 0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 0.00000 0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94978 0.00000 0.00000 0.00000 0.00000 1.94978 A9 2.00075 0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 -0.00000 0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 -0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 -0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A16 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 -0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87636 0.00000 0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00702 0.00000 0.00000 -0.00000 -0.00000 2.00702 A23 2.00702 0.00000 0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 -0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 -0.00000 0.00000 0.00000 0.00000 2.11062 A26 2.02757 -0.00000 0.00000 -0.00000 -0.00000 2.02757 A27 2.16568 0.00000 0.00000 -0.00000 -0.00000 2.16568 A28 1.94970 -0.00000 0.00000 0.00000 0.00000 1.94971 A29 2.07594 0.00000 0.00000 0.00001 0.00001 2.07595 A30 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09360 A31 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A32 2.08227 -0.00000 0.00000 0.00000 0.00000 2.08227 A33 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A34 2.10872 0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A36 2.08248 -0.00000 0.00000 0.00000 0.00000 2.08248 A37 2.03575 0.00000 0.00000 0.00000 0.00000 2.03576 A38 2.06335 -0.00000 0.00000 -0.00000 -0.00000 2.06335 A39 2.16898 0.00000 0.00000 -0.00000 -0.00000 2.16897 A40 2.12818 0.00000 0.00000 -0.00000 -0.00000 2.12817 A41 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 A42 2.11561 0.00000 0.00000 -0.00000 -0.00000 2.11560 A43 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A44 2.19279 0.00000 0.00000 0.00000 0.00000 2.19279 A45 2.02782 0.00000 0.00000 -0.00000 -0.00000 2.02781 A46 2.13211 0.00000 0.00000 0.00000 0.00000 2.13212 A47 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92843 A48 1.94508 -0.00000 0.00000 -0.00000 -0.00000 1.94508 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19564 0.00000 0.00000 0.00000 0.00000 2.19564 A51 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A52 1.93193 0.00000 0.00000 0.00000 0.00000 1.93193 A53 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A54 2.24860 -0.00000 0.00000 0.00000 0.00000 2.24860 A55 1.99686 -0.00000 0.00000 -0.00000 -0.00000 1.99686 A56 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A57 2.20841 0.00000 0.00000 0.00000 0.00000 2.20841 A58 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A59 2.08773 -0.00000 0.00000 0.00000 0.00000 2.08773 A60 2.07686 -0.00000 0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A62 2.10217 0.00000 0.00000 0.00000 0.00000 2.10217 A63 2.07330 -0.00000 0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 -0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 0.00000 0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A67 2.09649 -0.00000 0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 -0.00000 0.00000 0.00000 0.00000 2.08892 A71 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A72 2.09955 0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A74 2.07937 -0.00000 0.00000 0.00000 0.00000 2.07937 A75 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 -0.00000 0.00000 0.00000 0.00000 3.14138 A77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D2 3.13356 -0.00000 0.00000 0.00000 0.00000 3.13356 D3 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D4 3.12252 0.00000 0.00000 0.00000 0.00000 3.12252 D5 -0.85006 0.00000 0.00000 -0.00000 -0.00000 -0.85006 D6 1.68445 -0.00000 0.00000 -0.00001 -0.00001 1.68445 D7 2.90723 0.00000 0.00000 -0.00001 -0.00001 2.90722 D8 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D9 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D10 0.00716 0.00000 0.00000 -0.00000 -0.00000 0.00716 D11 -3.13135 0.00000 0.00000 0.00000 0.00000 -3.13135 D12 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D13 3.11911 0.00000 0.00000 -0.00000 -0.00000 3.11911 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13676 -0.00000 0.00000 0.00000 0.00000 -3.13676 D16 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D17 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D18 -3.12111 -0.00000 0.00000 0.00000 0.00000 -3.12111 D19 0.01754 -0.00000 0.00000 0.00000 0.00000 0.01754 D20 -0.84122 -0.00000 0.00000 0.00000 0.00000 -0.84122 D21 -2.99318 0.00000 0.00000 0.00000 0.00000 -2.99318 D22 1.21681 -0.00000 0.00000 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-0.00000 -2.58420 D41 2.44758 0.00000 0.00000 -0.00001 -0.00001 2.44757 D42 -0.10266 0.00000 0.00000 -0.00001 -0.00001 -0.10266 D43 0.07934 -0.00000 0.00000 0.00001 0.00001 0.07935 D44 2.67346 -0.00000 0.00000 0.00000 0.00000 2.67346 D45 -2.39485 -0.00000 0.00000 0.00001 0.00001 -2.39484 D46 0.19927 -0.00000 0.00000 0.00000 0.00000 0.19927 D47 -2.89189 0.00000 0.00000 0.00002 0.00002 -2.89188 D48 0.26651 -0.00000 0.00000 0.00001 0.00001 0.26652 D49 -0.27040 0.00000 0.00000 0.00001 0.00001 -0.27039 D50 2.88800 -0.00000 0.00000 0.00001 0.00001 2.88801 D51 2.28729 0.00000 0.00000 0.00002 0.00002 2.28731 D52 -0.83749 0.00000 0.00000 0.00001 0.00001 -0.83748 D53 0.05086 -0.00000 0.00000 -0.00002 -0.00002 0.05084 D54 3.08344 -0.00000 0.00000 -0.00002 -0.00002 3.08342 D55 -2.52204 -0.00000 0.00000 -0.00001 -0.00001 -2.52206 D56 0.51054 -0.00000 0.00000 -0.00001 -0.00001 0.51053 D57 1.21009 -0.00000 0.00000 -0.00002 -0.00002 1.21006 D58 -2.04052 -0.00000 0.00000 -0.00002 -0.00002 -2.04054 D59 -0.22674 -0.00000 0.00000 -0.00001 -0.00001 -0.22675 D60 -2.56738 -0.00000 0.00000 -0.00001 -0.00001 -2.56739 D61 2.28238 -0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 -0.00000 0.00000 0.00000 0.00000 -0.05827 D63 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13134 D64 -0.20466 -0.00000 0.00000 -0.00000 -0.00000 -0.20466 D65 -0.02725 -0.00000 0.00000 0.00000 0.00000 -0.02725 D66 2.91993 0.00000 0.00000 0.00000 0.00000 2.91993 D67 -2.84012 0.00000 0.00000 -0.00000 -0.00000 -2.84012 D68 0.47926 -0.00000 0.00000 -0.00000 -0.00000 0.47926 D69 0.49219 -0.00000 0.00000 -0.00000 -0.00000 0.49219 D70 -2.47161 -0.00000 0.00000 -0.00000 -0.00000 -2.47161 D71 -0.25770 0.00000 0.00000 0.00000 0.00000 -0.25770 D72 2.69418 0.00000 0.00000 0.00000 0.00000 2.69418 D73 2.77576 -0.00000 0.00000 0.00001 0.00001 2.77576 D74 -0.25340 -0.00000 0.00000 0.00000 0.00000 -0.25339 D75 -0.06651 -0.00000 0.00000 -0.00004 -0.00004 -0.06654 D76 3.05889 -0.00000 0.00000 -0.00004 -0.00004 3.05885 D77 1.26681 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0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12460 -0.00000 0.00000 0.00000 0.00000 3.12460 D100 -0.01075 -0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000251 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.821457D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702774 5.253473 7.299957 2 9 0 -1.095071 8.018636 3.886460 3 9 0 3.921100 9.708304 4.018135 4 8 0 3.114616 5.637910 4.849007 5 1 0 3.291277 5.419322 3.912324 6 7 0 5.239058 7.464291 0.932118 7 7 0 4.373520 6.037493 2.444612 8 7 0 4.968104 7.082820 3.068193 9 7 0 2.058758 7.509292 8.470589 10 7 0 -0.511532 9.399460 15.388786 11 6 0 4.559945 6.315742 1.166735 12 6 0 5.473126 7.920371 2.151388 13 6 0 4.956307 7.167555 4.518601 14 6 0 3.554932 6.926171 5.049167 15 6 0 2.442595 8.032165 4.944353 16 6 0 1.083240 7.559908 4.602563 17 6 0 0.139070 8.436292 4.210612 18 6 0 0.379373 9.855904 4.369290 19 6 0 1.668123 10.259531 4.335993 20 6 0 2.682240 9.397526 4.456917 21 6 0 3.103812 7.548870 6.300873 22 6 0 2.322954 6.880716 7.361959 23 6 0 1.047492 5.474374 8.868844 24 6 0 1.335513 6.724896 9.341060 25 6 0 0.939864 7.282843 10.648910 26 6 0 0.403769 6.470901 11.656234 27 6 0 0.026613 7.010277 12.875424 28 6 0 0.187964 8.381308 13.106411 29 6 0 0.729050 9.202078 12.110963 30 6 0 1.100628 8.651685 10.894356 31 6 0 -0.198878 8.944561 14.368724 32 1 0 4.193155 5.666421 0.385256 33 1 0 5.989614 8.831765 2.412264 34 1 0 0.852076 6.506151 4.686019 35 1 0 -0.453429 10.488311 4.671611 36 1 0 3.744780 8.323909 6.708291 37 1 0 0.485770 4.683693 9.344097 38 1 0 0.287273 5.404446 11.498526 39 1 0 -0.386243 6.374534 13.650237 40 1 0 0.854615 10.263491 12.292165 41 1 0 1.520147 9.280984 10.118731 42 1 0 5.344779 8.140626 4.805552 43 1 0 5.602126 6.386991 4.928695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208265 0.000000 3 F 5.961278 5.294742 0.000000 4 O 2.854512 4.931107 4.231888 0.000000 5 H 3.745251 5.098740 4.336270 0.977940 0.000000 6 N 7.611989 7.011178 4.036844 4.815697 4.105773 7 N 5.596601 5.992440 4.019392 2.743287 1.925504 8 N 5.649487 6.189297 2.981908 2.948640 2.508292 9 N 2.566286 5.587513 5.303613 4.211029 5.163803 10 N 9.355294 11.599599 12.208002 11.763722 12.728395 11 C 6.848960 6.501997 4.477509 4.013423 3.154575 12 C 6.916333 6.794214 3.015002 4.248453 3.757207 13 C 4.688829 6.143542 2.788822 2.416776 2.489220 14 C 3.360723 4.916085 2.989544 1.376067 1.905918 15 C 3.717167 3.692478 2.419360 2.488606 2.934671 16 C 3.602693 2.338434 3.607022 2.807365 3.151819 17 C 4.703144 1.342615 3.994849 4.134292 4.373499 18 C 5.614496 2.404717 3.562152 5.050065 5.326468 19 C 5.817808 3.585935 2.341109 4.869795 5.122670 20 C 5.120097 4.061383 1.350514 3.804655 4.061233 21 C 2.868784 4.866281 3.246846 2.399959 3.205509 22 C 1.742522 5.005682 4.661597 2.913112 3.869536 23 C 1.714526 5.990659 7.050756 4.523144 5.441020 24 C 2.542847 6.110168 6.627180 4.952301 5.916140 25 C 3.989469 7.100217 7.664059 6.408917 7.374513 26 C 4.706028 8.062964 9.010713 7.374341 8.331366 27 C 6.081260 9.114628 10.044797 8.708762 9.670902 28 C 6.767046 9.315858 9.914332 9.180209 10.145696 29 C 6.299636 8.507080 8.714317 8.433874 9.385731 30 C 4.982984 7.371055 7.506925 7.048775 7.999743 31 C 8.198041 10.561172 11.166566 10.608401 11.573452 32 H 7.361087 6.764368 5.441382 4.592290 3.648924 33 H 7.420964 7.281977 2.761502 4.940045 4.601735 34 H 3.020854 2.591965 4.485395 2.428888 2.780199 35 H 6.241870 2.669731 4.491319 6.024019 6.347755 36 H 3.734626 5.610711 3.030607 3.326956 4.057058 37 H 2.446275 6.588377 8.087898 5.294072 6.157612 38 H 4.433331 8.166297 9.363981 7.229418 8.159334 39 H 6.778409 9.926573 11.065469 9.500541 10.452920 40 H 7.123328 8.916083 8.841445 9.050095 9.981235 41 H 4.919318 6.875616 6.569965 6.601841 7.521225 42 H 5.274647 6.506249 2.259314 3.352477 3.524233 43 H 4.702413 6.971439 3.832243 2.599072 2.703593 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181985 6.620930 6.150776 0.000000 10 N 15.678310 14.237914 13.681748 7.618437 0.000000 11 C 1.354770 1.321040 2.090585 7.811964 15.410903 12 C 1.322655 2.200078 1.340549 7.194386 14.602484 13 C 3.609829 2.432717 1.452929 4.912309 12.370917 14 C 4.480619 2.871158 2.438412 3.779509 11.382487 15 C 4.923486 3.735759 3.286248 3.585396 10.939952 16 C 5.545460 4.219057 4.204054 3.989464 11.057570 17 C 6.140292 5.177216 5.143596 4.763605 11.238441 18 C 6.414865 5.851312 5.517182 5.014735 11.064870 19 C 5.670212 5.359300 4.752755 4.981093 11.298445 20 C 4.764339 4.266101 3.537173 4.479254 11.388851 21 C 5.778405 4.332110 3.760719 2.408603 9.954173 22 C 7.084284 5.394085 5.047186 1.301525 8.877406 23 C 9.193509 7.256054 7.183720 2.306980 7.768301 24 C 9.300251 7.567233 7.257595 1.376982 6.865847 25 C 10.626948 8.980612 8.586850 2.459326 5.390088 26 C 11.805656 10.039958 9.744847 3.737055 4.831789 27 C 13.039106 11.342124 10.982048 4.876598 3.509242 28 C 13.212414 11.691292 11.193821 5.074557 2.595220 29 C 12.178943 10.804403 10.209433 4.229181 3.510288 30 C 10.852773 9.431013 8.869472 2.845650 4.833025 31 C 14.570680 13.097416 12.564464 6.476489 1.159833 32 H 2.150652 2.100279 3.131275 8.562968 16.160927 33 H 2.150385 3.228120 2.128976 7.341925 14.525058 34 H 5.852813 4.200490 4.459999 4.096992 11.170492 35 H 7.452040 6.933162 6.600101 5.442230 10.772503 36 H 6.027934 4.878726 4.035732 2.571374 9.727487 37 H 10.054197 8.034319 8.076763 3.349824 7.731192 38 H 11.849562 9.953469 9.787627 4.091081 5.633147 39 H 13.949270 12.179285 11.880671 5.839046 3.491193 40 H 12.494380 11.279010 10.588632 4.862101 3.493131 41 H 10.075938 8.806479 8.150486 2.478985 5.649357 42 H 3.933459 3.307650 2.068636 4.962762 12.160834 43 H 4.155120 2.793258 2.085097 5.134202 12.484602 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056594 3.614558 1.517768 0.000000 15 C 4.658291 4.122775 2.692130 1.572101 0.000000 16 C 5.043842 5.040763 3.893794 2.590432 1.479084 17 C 5.771140 5.740970 4.991024 3.827761 2.451106 18 C 6.345572 5.883170 5.310163 4.373756 2.813113 19 C 5.827547 4.972144 4.517279 3.896146 2.435378 20 C 4.883489 3.909795 3.185586 2.686996 1.469433 21 C 5.477254 4.792691 2.598775 1.469024 1.584592 22 C 6.610910 6.176935 3.886066 2.620847 2.680479 23 C 8.506921 8.407934 6.088539 4.794256 4.887763 24 C 8.796816 8.380954 6.046669 4.835977 4.718645 25 C 10.195681 9.652191 7.329788 6.190550 5.946566 26 C 11.283947 10.869289 8.494512 7.334196 7.186355 27 C 12.574852 12.062244 9.703768 8.585244 8.353629 28 C 12.881640 12.172014 9.897513 8.852856 8.474931 29 C 11.949177 11.105952 8.924850 7.939416 7.460914 30 C 10.585373 9.802706 7.597312 6.570178 6.130841 31 C 14.277591 13.508660 11.258712 10.247883 9.829985 32 H 1.080214 3.136533 4.463221 4.873024 5.426469 33 H 3.150503 1.079563 2.876452 4.063524 4.430822 34 H 5.115654 5.456966 4.160553 2.759298 2.219280 35 H 7.404621 6.933245 6.349494 5.375718 3.807098 36 H 5.950300 4.890336 2.756754 2.177706 2.211850 37 H 9.280719 9.331928 7.031407 5.735407 5.865081 38 H 11.217491 10.981437 8.580664 7.388334 7.382920 39 H 13.427809 12.997898 10.609359 9.477107 9.302821 40 H 12.372930 11.386669 9.318637 8.419646 7.841610 41 H 9.908141 8.997548 6.901828 5.948611 5.402282 42 H 4.145739 2.666378 1.086333 2.176649 2.907525 43 H 3.904300 3.175111 1.092950 2.120432 3.562230 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448524 0.000000 19 C 2.775087 2.382840 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336453 0.000000 21 C 2.639525 3.734489 4.059062 3.642752 2.644887 22 C 3.100397 4.137651 4.646000 4.582758 3.860400 23 C 4.748882 5.594400 6.315866 6.620396 6.126060 24 C 4.818116 5.539120 5.952807 6.136364 5.728130 25 C 6.054390 6.589643 6.809436 7.017403 6.771154 26 C 7.169511 7.705200 8.034824 8.338959 8.098563 27 C 8.358158 8.782092 8.976433 9.283000 9.144538 28 C 8.590207 8.896103 8.862751 9.090590 9.059131 29 C 7.694040 7.959275 7.777099 7.902546 7.901745 30 C 6.385839 6.755991 6.674342 6.776381 6.670711 31 C 9.946808 10.176433 10.057514 10.289340 10.331985 32 H 5.571583 6.224238 6.925982 6.563594 5.725594 33 H 5.521552 6.133459 6.029396 4.941106 3.929302 34 H 1.082038 2.111832 3.397736 3.856982 3.429583 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478733 4.387730 4.375374 3.699586 2.711149 37 H 5.577790 6.368271 7.177172 7.587426 7.136472 38 H 7.268693 7.894793 8.405354 8.762447 8.441849 39 H 9.242559 9.676431 9.941936 10.298969 10.152398 40 H 8.154240 8.316380 7.947574 7.997655 8.092047 41 H 5.794920 6.125908 5.889649 5.866814 5.781018 42 H 4.305711 5.247931 5.271409 4.269431 2.964870 43 H 4.680003 5.878798 6.294715 5.551958 4.220383 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864038 3.588689 2.539838 1.475911 0.000000 26 C 6.093614 4.721442 3.029354 2.508524 1.400482 27 C 7.279008 5.973966 4.410655 3.779735 2.421918 28 C 7.450534 6.309413 5.210185 4.270648 2.794869 29 C 6.490742 5.521078 4.950608 3.765182 2.421881 30 C 5.131182 4.136211 3.768398 2.486044 1.399935 31 C 8.828699 7.727473 6.621504 5.706020 4.230255 32 H 6.302762 7.324380 9.050046 9.460069 10.887575 33 H 5.009486 6.461461 8.796821 8.608587 9.784757 34 H 2.960631 3.076433 4.312630 4.685186 6.013903 35 H 4.893749 5.287818 6.708882 6.258383 6.924189 36 H 1.085133 2.128774 4.479196 3.910611 4.947711 37 H 4.931998 3.482962 1.080081 2.211014 2.943521 38 H 6.288644 4.840925 2.738257 2.738075 2.162429 39 H 8.220261 6.865742 5.072239 4.653623 3.404637 40 H 6.951520 6.156795 5.889989 4.632703 3.404676 41 H 4.481545 3.742403 4.034340 2.678142 2.147181 42 H 2.758277 4.153795 6.487365 6.216859 7.367760 43 H 3.078053 4.113090 6.091168 6.147124 7.433713 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918119 13.235192 13.610288 12.727651 11.354149 33 H 11.055602 12.180022 12.174844 11.039721 9.791859 34 H 6.984706 8.246326 8.652183 7.900188 6.573321 35 H 8.103045 8.923549 8.717609 7.641768 6.671645 36 H 6.251251 7.320104 7.320531 6.249374 4.962068 37 H 2.923493 4.253715 5.283564 5.303823 4.304220 38 H 1.084329 2.131310 3.384798 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871190 3.392692 2.145006 1.083332 42 H 8.610076 9.730540 9.775220 8.706358 7.439592 43 H 8.502337 9.727556 10.008271 9.124504 7.809061 31 32 33 34 35 31 C 0.000000 32 H 15.019105 0.000000 33 H 13.463546 4.165985 0.000000 34 H 10.040175 5.510401 6.080522 0.000000 35 H 9.822523 7.950736 7.025781 4.190722 0.000000 36 H 8.638279 6.873430 4.873710 3.970084 5.143701 37 H 6.623489 9.745322 9.774923 5.015300 7.510514 38 H 4.583316 11.782585 11.261588 6.924089 8.544068 39 H 2.675139 14.051050 13.152246 9.050302 9.876407 40 H 2.676101 13.192929 11.226331 8.483577 7.735268 41 H 4.596810 10.721500 8.920065 6.136806 5.918088 42 H 11.082991 5.194895 2.573191 4.782277 6.256898 43 H 11.371321 4.811159 3.529801 4.757738 7.318242 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589687 2.280449 0.000000 39 H 8.309996 4.707673 2.454496 0.000000 40 H 6.579870 6.321495 4.956012 4.302101 0.000000 41 H 4.182832 4.775466 4.295505 4.955130 2.476302 42 H 2.492790 7.493914 8.823885 10.686072 8.984292 43 H 3.219992 6.969512 8.507394 10.579509 9.580544 41 42 43 41 H 0.000000 42 H 6.645156 0.000000 43 H 7.209315 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251265 0.0642725 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1489011535 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1147754171 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000001 -0.000006 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1938. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2339 1574. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1806 1313. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001732 -0.000000311 0.000000194 2 9 -0.000000211 -0.000002568 -0.000000175 3 9 -0.000001128 0.000001223 -0.000000169 4 8 0.000001642 0.000000761 0.000000183 5 1 0.000001758 0.000000490 0.000000116 6 7 0.000000490 0.000001864 0.000000282 7 7 0.000001321 0.000001260 0.000000103 8 7 0.000000689 0.000001923 0.000000239 9 7 -0.000000065 -0.000000011 -0.000000256 10 7 -0.000001835 -0.000001403 -0.000000281 11 6 0.000001159 0.000001292 0.000000225 12 6 -0.000000048 0.000002215 0.000000033 13 6 0.000000462 0.000001944 0.000000261 14 6 0.000000094 0.000000545 0.000000184 15 6 -0.000000108 0.000000282 -0.000000049 16 6 0.000000097 -0.000000877 -0.000000056 17 6 -0.000000237 -0.000001810 -0.000000142 18 6 -0.000001502 -0.000001362 -0.000000160 19 6 -0.000002031 -0.000000371 -0.000000189 20 6 -0.000001489 -0.000000143 -0.000000050 21 6 0.000000306 0.000000664 -0.000000019 22 6 0.000000513 0.000000318 0.000000125 23 6 0.000001459 -0.000000783 0.000000058 24 6 0.000000510 -0.000000448 0.000000060 25 6 0.000000045 -0.000000672 0.000000003 26 6 0.000000598 -0.000001013 -0.000000013 27 6 0.000000133 -0.000001142 -0.000000039 28 6 -0.000000938 -0.000001057 -0.000000198 29 6 -0.000001487 -0.000000689 -0.000000194 30 6 -0.000001021 -0.000000485 -0.000000105 31 6 -0.000001298 -0.000001253 -0.000000192 32 1 0.000001763 0.000001064 0.000000249 33 1 -0.000000691 0.000002498 0.000000150 34 1 0.000000944 -0.000001013 0.000000001 35 1 -0.000001962 -0.000002109 -0.000000324 36 1 -0.000000525 0.000001084 0.000000080 37 1 0.000001937 -0.000001084 0.000000134 38 1 0.000001373 -0.000001085 0.000000048 39 1 0.000000546 -0.000001438 -0.000000057 40 1 -0.000002280 -0.000000616 -0.000000263 41 1 -0.000001433 -0.000000254 -0.000000165 42 1 -0.000000304 0.000002183 0.000000116 43 1 0.000001018 0.000002387 0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002568 RMS 0.000001014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000065 Search for a local minimum. Step number 144 out of a maximum of 246 All quantities 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= 1.30D-10 DEPred=-2.82D-11 R=-4.59D+00 Trust test=-4.59D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-9.58464357D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.40995 0.59005 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 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D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 -0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 -0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 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 0.000029 0.000004 NO Predicted change in Energy=-3.506746D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702804 5.253459 7.299965 2 9 0 -1.095073 8.018670 3.886516 3 9 0 3.921112 9.708300 4.018133 4 8 0 3.114611 5.637907 4.848998 5 1 0 3.291269 5.419320 3.912313 6 7 0 5.239041 7.464286 0.932104 7 7 0 4.373512 6.037486 2.444599 8 7 0 4.968098 7.082811 3.068180 9 7 0 2.058768 7.509287 8.470586 10 7 0 -0.511581 9.399473 15.388758 11 6 0 4.559930 6.315737 1.166722 12 6 0 5.473116 7.920365 2.151374 13 6 0 4.956309 7.167543 4.518588 14 6 0 3.554936 6.926164 5.049162 15 6 0 2.442606 8.032166 4.944362 16 6 0 1.083245 7.559921 4.602586 17 6 0 0.139075 8.436315 4.210654 18 6 0 0.379391 9.855924 4.369339 19 6 0 1.668143 10.259542 4.336027 20 6 0 2.682255 9.397528 4.456931 21 6 0 3.103832 7.548860 6.300875 22 6 0 2.322972 6.880706 7.361961 23 6 0 1.047515 5.474363 8.868849 24 6 0 1.335525 6.724890 9.341059 25 6 0 0.939865 7.282841 10.648904 26 6 0 0.403793 6.470896 11.656238 27 6 0 0.026625 7.010276 12.875423 28 6 0 0.187940 8.381313 13.106393 29 6 0 0.729004 9.202087 12.110936 30 6 0 1.100594 8.651690 10.894334 31 6 0 -0.198914 8.944571 14.368700 32 1 0 4.193136 5.666418 0.385244 33 1 0 5.989605 8.831758 2.412249 34 1 0 0.852074 6.506165 4.686038 35 1 0 -0.453402 10.488335 4.671675 36 1 0 3.744808 8.323891 6.708293 37 1 0 0.485795 4.683682 9.344104 38 1 0 0.287326 5.404436 11.498542 39 1 0 -0.386212 6.374531 13.650244 40 1 0 0.854540 10.263505 12.292126 41 1 0 1.520095 9.280991 10.118701 42 1 0 5.344786 8.140612 4.805539 43 1 0 5.602128 6.386975 4.928676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208277 0.000000 3 F 5.961285 5.294741 0.000000 4 O 2.854512 4.931110 4.231889 0.000000 5 H 3.745252 5.098753 4.336271 0.977940 0.000000 6 N 7.611989 7.011198 4.036844 4.815695 4.105770 7 N 5.596601 5.992464 4.019396 2.743287 1.925503 8 N 5.649485 6.189310 2.981909 2.948640 2.508290 9 N 2.566286 5.587476 5.303615 4.211030 5.163804 10 N 9.355293 11.599511 12.207999 11.763723 12.728396 11 C 6.848961 6.502024 4.477512 4.013422 3.154574 12 C 6.916330 6.794224 3.014999 4.248451 3.757205 13 C 4.688824 6.143546 2.788823 2.416777 2.489219 14 C 3.360721 4.916086 2.989546 1.376066 1.905918 15 C 3.717174 3.692478 2.419360 2.488607 2.934675 16 C 3.602704 2.338434 3.607022 2.807367 3.151828 17 C 4.703154 1.342615 3.994848 4.134294 4.373510 18 C 5.614506 2.404717 3.562152 5.050067 5.326477 19 C 5.817817 3.585935 2.341109 4.869796 5.122676 20 C 5.120105 4.061383 1.350514 3.804655 4.061237 21 C 2.868784 4.866277 3.246851 2.399960 3.205511 22 C 1.742523 5.005669 4.661601 2.913113 3.869537 23 C 1.714526 5.990645 7.050760 4.523144 5.441020 24 C 2.542847 6.110132 6.627182 4.952302 5.916141 25 C 3.989468 7.100163 7.664059 6.408918 7.374514 26 C 4.706028 8.062927 9.010714 7.374342 8.331368 27 C 6.081259 9.114577 10.044797 8.708763 9.670903 28 C 6.767045 9.315781 9.914330 9.180210 10.145697 29 C 6.299635 8.506987 8.714314 8.433875 9.385731 30 C 4.982983 7.370969 7.506923 7.048776 7.999743 31 C 8.198040 10.561088 11.166564 10.608403 11.573452 32 H 7.361090 6.764403 5.441387 4.592289 3.648923 33 H 7.420960 7.281980 2.761494 4.940043 4.601733 34 H 3.020865 2.591966 4.485394 2.428889 2.780208 35 H 6.241879 2.669731 4.491319 6.024020 6.347764 36 H 3.734623 5.610707 3.030616 3.326956 4.057059 37 H 2.446276 6.588366 8.087902 5.294072 6.157613 38 H 4.433331 8.166284 9.363983 7.229419 8.159336 39 H 6.778409 9.926533 11.065470 9.500542 10.452922 40 H 7.123327 8.915972 8.841441 9.050096 9.981234 41 H 4.919316 6.875514 6.569963 6.601842 7.521224 42 H 5.274642 6.506248 2.259315 3.352477 3.524233 43 H 4.702403 6.971444 3.832245 2.599075 2.703594 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181985 6.620933 6.150779 0.000000 10 N 15.678311 14.237918 13.681756 7.618437 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410903 12 C 1.322655 2.200078 1.340549 7.194387 14.602489 13 C 3.609829 2.432717 1.452929 4.912314 12.370930 14 C 4.480620 2.871160 2.438413 3.779510 11.382489 15 C 4.923490 3.735767 3.286251 3.585386 10.939933 16 C 5.545469 4.219072 4.204060 3.989441 11.057528 17 C 6.140308 5.177237 5.143606 4.763573 11.238373 18 C 6.414882 5.851332 5.517192 5.014703 11.064799 19 C 5.670225 5.359316 4.752763 4.981071 11.298397 20 C 4.764345 4.266112 3.537177 4.479243 11.388829 21 C 5.778406 4.332113 3.760719 2.408604 9.954174 22 C 7.084284 5.394087 5.047187 1.301525 8.877406 23 C 9.193508 7.256055 7.183720 2.306980 7.768300 24 C 9.300251 7.567235 7.257597 1.376982 6.865847 25 C 10.626948 8.980615 8.586853 2.459326 5.390088 26 C 11.805655 10.039959 9.744848 3.737054 4.831788 27 C 13.039105 11.342126 10.982050 4.876597 3.509242 28 C 13.212414 11.691295 11.193826 5.074557 2.595220 29 C 12.178944 10.804406 10.209441 4.229183 3.510289 30 C 10.852774 9.431016 8.869479 2.845652 4.833025 31 C 14.570680 13.097420 12.564471 6.476489 1.159833 32 H 2.150652 2.100279 3.131275 8.562970 16.160924 33 H 2.150385 3.228120 2.128976 7.341925 14.525064 34 H 5.852820 4.200504 4.460005 4.096971 11.170451 35 H 7.452059 6.933183 6.600111 5.442192 10.772412 36 H 6.027935 4.878728 4.035732 2.571380 9.727497 37 H 10.054196 8.034320 8.076762 3.349824 7.731189 38 H 11.849561 9.953469 9.787624 4.091078 5.633147 39 H 13.949269 12.179287 11.880672 5.839045 3.491192 40 H 12.494382 11.279015 10.588643 4.862103 3.493132 41 H 10.075939 8.806483 8.150495 2.478989 5.649358 42 H 3.933459 3.307650 2.068636 4.962768 12.160850 43 H 4.155120 2.793256 2.085096 5.134210 12.484625 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056596 3.614557 1.517768 0.000000 15 C 4.658300 4.122775 2.692129 1.572101 0.000000 16 C 5.043857 5.040767 3.893796 2.590432 1.479084 17 C 5.771163 5.740978 4.991027 3.827761 2.451106 18 C 6.345596 5.883179 5.310165 4.373756 2.813112 19 C 5.827565 4.972150 4.517280 3.896146 2.435378 20 C 4.883500 3.909797 3.185586 2.686996 1.469433 21 C 5.477257 4.792691 2.598773 1.469024 1.584592 22 C 6.610912 6.176934 3.886066 2.620847 2.680477 23 C 8.506922 8.407933 6.088538 4.794256 4.887763 24 C 8.796816 8.380954 6.046672 4.835977 4.718638 25 C 10.195682 9.652192 7.329794 6.190551 5.946554 26 C 11.283948 10.869288 8.494513 7.334195 7.186348 27 C 12.574852 12.062245 9.703773 8.585244 8.353619 28 C 12.881640 12.172017 9.897524 8.852858 8.474914 29 C 11.949177 11.105958 8.924866 7.939419 7.460893 30 C 10.585373 9.802711 7.597326 6.570180 6.130821 31 C 14.277591 13.508664 11.258724 10.247885 9.829967 32 H 1.080213 3.136533 4.463221 4.873027 5.426479 33 H 3.150503 1.079563 2.876452 4.063522 4.430818 34 H 5.115667 5.456969 4.160554 2.759297 2.219280 35 H 7.404645 6.933254 6.349494 5.375717 3.807097 36 H 5.950303 4.890336 2.756752 2.177706 2.211851 37 H 9.280720 9.331927 7.031406 5.735406 5.865082 38 H 11.217492 10.981433 8.580659 7.388331 7.382918 39 H 13.427810 12.997897 10.609361 9.477107 9.302813 40 H 12.372930 11.386676 9.318658 8.419650 7.841585 41 H 9.908141 8.997554 6.901847 5.948614 5.402256 42 H 4.145740 2.666378 1.086333 2.176649 2.907522 43 H 3.904299 3.175112 1.092950 2.120433 3.562229 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448525 0.000000 19 C 2.775087 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639523 3.734486 4.059058 3.642750 2.644888 22 C 3.100389 4.137640 4.645990 4.582751 3.860399 23 C 4.748877 5.594390 6.315857 6.620391 6.126060 24 C 4.818096 5.539091 5.952778 6.136346 5.728122 25 C 6.054361 6.589600 6.809392 7.017375 6.771141 26 C 7.169493 7.705171 8.034794 8.338939 8.098554 27 C 8.358133 8.782053 8.976393 9.282973 9.144526 28 C 8.590169 8.896044 8.862689 9.090549 9.059111 29 C 7.693992 7.959201 7.777021 7.902494 7.901720 30 C 6.385793 6.755922 6.674270 6.776333 6.670688 31 C 9.946767 10.176368 10.057447 10.289295 10.331964 32 H 5.571602 6.224267 6.926011 6.563616 5.725607 33 H 5.521550 6.133460 6.029396 4.941105 3.929298 34 H 1.082038 2.111832 3.397736 3.856982 3.429582 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478731 4.387727 4.375370 3.699585 2.711152 37 H 5.577786 6.368264 7.177165 7.587424 7.136473 38 H 7.268688 7.894782 8.405342 8.762439 8.441846 39 H 9.242541 9.676401 9.941903 10.298948 10.152389 40 H 8.154183 8.316292 7.947480 7.997592 8.092017 41 H 5.794864 6.125824 5.889561 5.866754 5.780989 42 H 4.305709 5.247929 5.271406 4.269427 2.964867 43 H 4.680004 5.878800 6.294715 5.551958 4.220382 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864038 3.588689 2.539838 1.475911 0.000000 26 C 6.093613 4.721441 3.029355 2.508523 1.400482 27 C 7.279007 5.973965 4.410655 3.779734 2.421918 28 C 7.450535 6.309412 5.210184 4.270648 2.794868 29 C 6.490745 5.521079 4.950607 3.765182 2.421881 30 C 5.131185 4.136212 3.768397 2.486044 1.399935 31 C 8.828700 7.727473 6.621502 5.706020 4.230254 32 H 6.302766 7.324383 9.050047 9.460070 10.887575 33 H 5.009484 6.461459 8.796819 8.608586 9.784758 34 H 2.960629 3.076425 4.312623 4.685166 6.013875 35 H 4.893743 5.287805 6.708870 6.258348 6.924135 36 H 1.085133 2.128775 4.479196 3.910615 4.947717 37 H 4.931998 3.482963 1.080081 2.211014 2.943520 38 H 6.288640 4.840923 2.738260 2.738075 2.162429 39 H 8.220260 6.865740 5.072239 4.653622 3.404637 40 H 6.951525 6.156797 5.889987 4.632703 3.404676 41 H 4.481550 3.742405 4.034337 2.678142 2.147181 42 H 2.758275 4.153795 6.487365 6.216863 7.367768 43 H 3.078049 4.113089 6.091167 6.147130 7.433725 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918120 13.235193 13.610286 12.727648 11.354146 33 H 11.055600 12.180022 12.174848 11.039728 9.791865 34 H 6.984689 8.246303 8.652146 7.900142 6.573277 35 H 8.103007 8.923497 8.717530 7.641670 6.671555 36 H 6.251251 7.320107 7.320540 6.249389 4.962083 37 H 2.923494 4.253715 5.283561 5.303819 4.304217 38 H 1.084329 2.131311 3.384798 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871190 3.392692 2.145006 1.083332 42 H 8.610078 9.730546 9.775233 8.706377 7.439610 43 H 8.502341 9.727564 10.008290 9.124530 7.809085 31 32 33 34 35 31 C 0.000000 32 H 15.019102 0.000000 33 H 13.463552 4.165985 0.000000 34 H 10.040137 5.510418 6.080520 0.000000 35 H 9.822437 7.950767 7.025781 4.190722 0.000000 36 H 8.638289 6.873434 4.873708 3.970082 5.143696 37 H 6.623486 9.745323 9.774921 5.015295 7.510505 38 H 4.583316 11.782588 11.261583 6.924086 8.544052 39 H 2.675139 14.051052 13.152244 9.050285 9.876365 40 H 2.676101 13.192925 11.226342 8.483524 7.735149 41 H 4.596810 10.721496 8.920075 6.136753 5.917978 42 H 11.083006 5.194896 2.573191 4.782276 6.256894 43 H 11.371343 4.811157 3.529803 4.757740 7.318241 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589681 2.280456 0.000000 39 H 8.309995 4.707675 2.454497 0.000000 40 H 6.579890 6.321490 4.956013 4.302101 0.000000 41 H 4.182855 4.775461 4.295505 4.955130 2.476302 42 H 2.492788 7.493913 8.823880 10.686074 8.984318 43 H 3.219986 6.969510 8.507387 10.579513 9.580577 41 42 43 41 H 0.000000 42 H 6.645180 0.000000 43 H 7.209346 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251273 0.0642727 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1494816753 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1153559265 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000002 0.000007 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3199. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3458 2682. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1806 1313. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001694 -0.000000269 0.000000126 2 9 -0.000000311 -0.000002597 -0.000000237 3 9 -0.000001234 0.000001190 -0.000000131 4 8 0.000001590 0.000000649 0.000000157 5 1 0.000001764 0.000000593 0.000000198 6 7 0.000000459 0.000001881 0.000000271 7 7 0.000001300 0.000001231 0.000000167 8 7 0.000000606 0.000001934 0.000000226 9 7 0.000000055 -0.000000008 -0.000000164 10 7 -0.000001789 -0.000001375 -0.000000163 11 6 0.000001237 0.000001369 0.000000197 12 6 0.000000023 0.000002128 0.000000024 13 6 0.000000472 0.000001929 0.000000223 14 6 0.000000348 0.000000723 0.000000136 15 6 -0.000000404 0.000000054 -0.000000003 16 6 0.000000254 -0.000000932 0.000000002 17 6 -0.000000206 -0.000001838 -0.000000101 18 6 -0.000001706 -0.000001420 -0.000000244 19 6 -0.000001894 -0.000000233 -0.000000276 20 6 -0.000001158 -0.000000112 0.000000061 21 6 0.000000107 0.000000656 0.000000060 22 6 0.000000485 0.000000242 0.000000089 23 6 0.000001426 -0.000000768 0.000000042 24 6 0.000000510 -0.000000424 0.000000026 25 6 0.000000010 -0.000000687 -0.000000013 26 6 0.000000525 -0.000001009 0.000000018 27 6 0.000000109 -0.000000956 -0.000000043 28 6 -0.000000942 -0.000000948 -0.000000018 29 6 -0.000001519 -0.000000825 0.000000037 30 6 -0.000000973 -0.000000453 -0.000000090 31 6 -0.000001259 -0.000001424 -0.000000626 32 1 0.000001758 0.000001059 0.000000241 33 1 -0.000000702 0.000002478 0.000000129 34 1 0.000000934 -0.000000955 -0.000000007 35 1 -0.000001985 -0.000002068 -0.000000342 36 1 -0.000000519 0.000001123 0.000000043 37 1 0.000001971 -0.000001081 0.000000120 38 1 0.000001310 -0.000001077 0.000000013 39 1 0.000000506 -0.000001431 -0.000000100 40 1 -0.000002191 -0.000000656 -0.000000260 41 1 -0.000001364 -0.000000262 -0.000000167 42 1 -0.000000300 0.000002192 0.000000126 43 1 0.000001002 0.000002377 0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002597 RMS 0.000001008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000071 Search for a local minimum. Step number 145 out of a maximum of 246 All quantities 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= -1.12D-10 DEPred=-3.51D-11 R= 3.20D+00 Trust test= 3.20D+00 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-7.94724425D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.58084 0.41916 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 -0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 -0.00000 0.00000 0.00000 2.55210 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 0.00000 2.60039 R7 2.56014 0.00000 -0.00000 0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 -0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 0.00000 2.49640 R11 2.53327 0.00000 -0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 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0.00000 2.52553 R32 2.79147 -0.00000 -0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 0.00000 -0.00000 0.00000 0.00000 2.04106 R36 2.78907 0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 -0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 0.00000 -0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 -0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 -0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 -0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 0.00000 -0.00000 0.00000 0.00000 2.04720 A1 1.55395 0.00000 -0.00000 0.00000 0.00000 1.55395 A2 1.86583 0.00000 -0.00000 0.00000 -0.00000 1.86583 A3 1.79405 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D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.429716D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702794 5.253464 7.299961 2 9 0 -1.095075 8.018655 3.886505 3 9 0 3.921104 9.708302 4.018129 4 8 0 3.114615 5.637907 4.849000 5 1 0 3.291274 5.419320 3.912316 6 7 0 5.239049 7.464288 0.932108 7 7 0 4.373518 6.037488 2.444603 8 7 0 4.968101 7.082816 3.068184 9 7 0 2.058767 7.509288 8.470587 10 7 0 -0.511565 9.399470 15.388765 11 6 0 4.559939 6.315738 1.166726 12 6 0 5.473119 7.920368 2.151377 13 6 0 4.956309 7.167549 4.518592 14 6 0 3.554935 6.926167 5.049163 15 6 0 2.442602 8.032165 4.944359 16 6 0 1.083243 7.559915 4.602580 17 6 0 0.139071 8.436304 4.210645 18 6 0 0.379381 9.855915 4.369329 19 6 0 1.668132 10.259537 4.336019 20 6 0 2.682247 9.397527 4.456926 21 6 0 3.103826 7.548863 6.300874 22 6 0 2.322968 6.880709 7.361960 23 6 0 1.047507 5.474368 8.868846 24 6 0 1.335522 6.724892 9.341059 25 6 0 0.939866 7.282842 10.648905 26 6 0 0.403779 6.470899 11.656233 27 6 0 0.026615 7.010278 12.875420 28 6 0 0.187949 8.381312 13.106398 29 6 0 0.729027 9.202084 12.110947 30 6 0 1.100613 8.651688 10.894343 31 6 0 -0.198902 8.944568 14.368706 32 1 0 4.193149 5.666416 0.385248 33 1 0 5.989606 8.831763 2.412253 34 1 0 0.852075 6.506158 4.686033 35 1 0 -0.453415 10.488323 4.671662 36 1 0 3.744799 8.323897 6.708291 37 1 0 0.485784 4.683687 9.344100 38 1 0 0.287296 5.404442 11.498532 39 1 0 -0.386235 6.374535 13.650236 40 1 0 0.854578 10.263499 12.292142 41 1 0 1.520126 9.280987 10.118715 42 1 0 5.344782 8.140620 4.805542 43 1 0 5.602129 6.386984 4.928682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208266 0.000000 3 F 5.961283 5.294741 0.000000 4 O 2.854513 4.931110 4.231889 0.000000 5 H 3.745252 5.098751 4.336271 0.977940 0.000000 6 N 7.611990 7.011199 4.036844 4.815696 4.105772 7 N 5.596603 5.992463 4.019395 2.743288 1.925504 8 N 5.649486 6.189309 2.981909 2.948640 2.508291 9 N 2.566286 5.587485 5.303616 4.211030 5.163804 10 N 9.355293 11.599531 12.208001 11.763723 12.728396 11 C 6.848962 6.502024 4.477511 4.013423 3.154575 12 C 6.916332 6.794226 3.015000 4.248452 3.757206 13 C 4.688826 6.143546 2.788824 2.416777 2.489220 14 C 3.360722 4.916086 2.989546 1.376067 1.905918 15 C 3.717170 3.692478 2.419361 2.488607 2.934674 16 C 3.602697 2.338434 3.607022 2.807367 3.151826 17 C 4.703145 1.342615 3.994848 4.134294 4.373508 18 C 5.614497 2.404717 3.562152 5.050067 5.326476 19 C 5.817810 3.585935 2.341109 4.869797 5.122676 20 C 5.120100 4.061383 1.350514 3.804655 4.061236 21 C 2.868784 4.866277 3.246851 2.399959 3.205511 22 C 1.742522 5.005670 4.661601 2.913113 3.869537 23 C 1.714526 5.990641 7.050760 4.523145 5.441021 24 C 2.542846 6.110138 6.627182 4.952302 5.916141 25 C 3.989468 7.100174 7.664061 6.408918 7.374514 26 C 4.706028 8.062927 9.010715 7.374342 8.331368 27 C 6.081259 9.114582 10.044798 8.708763 9.670904 28 C 6.767045 9.315799 9.914332 9.180210 10.145697 29 C 6.299635 8.507015 8.714316 8.433875 9.385731 30 C 4.982984 7.370995 7.506925 7.048776 7.999743 31 C 8.198040 10.561108 11.166565 10.608402 11.573452 32 H 7.361090 6.764402 5.441386 4.592291 3.648924 33 H 7.420962 7.281983 2.761496 4.940044 4.601734 34 H 3.020859 2.591966 4.485394 2.428889 2.780206 35 H 6.241870 2.669730 4.491319 6.024020 6.347763 36 H 3.734624 5.610707 3.030615 3.326956 4.057059 37 H 2.446276 6.588359 8.087901 5.294073 6.157614 38 H 4.433331 8.166273 9.363984 7.229420 8.159336 39 H 6.778409 9.926532 11.065471 9.500543 10.452922 40 H 7.123327 8.916009 8.841443 9.050095 9.981234 41 H 4.919317 6.875551 6.569965 6.601842 7.521224 42 H 5.274644 6.506248 2.259316 3.352477 3.524233 43 H 4.702408 6.971444 3.832246 2.599075 2.703595 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181986 6.620933 6.150778 0.000000 10 N 15.678311 14.237917 13.681753 7.618437 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410904 12 C 1.322655 2.200078 1.340549 7.194387 14.602487 13 C 3.609829 2.432717 1.452929 4.912311 12.370925 14 C 4.480620 2.871160 2.438413 3.779510 11.382488 15 C 4.923490 3.735766 3.286251 3.585389 10.939938 16 C 5.545470 4.219071 4.204060 3.989448 11.057539 17 C 6.140309 5.177235 5.143606 4.763581 11.238389 18 C 6.414884 5.851331 5.517192 5.014710 11.064814 19 C 5.670227 5.359315 4.752763 4.981076 11.298407 20 C 4.764346 4.266111 3.537177 4.479246 11.388834 21 C 5.778406 4.332112 3.760719 2.408603 9.954173 22 C 7.084285 5.394087 5.047187 1.301525 8.877406 23 C 9.193509 7.256056 7.183721 2.306980 7.768300 24 C 9.300252 7.567235 7.257596 1.376982 6.865847 25 C 10.626949 8.980615 8.586852 2.459326 5.390087 26 C 11.805656 10.039960 9.744849 3.737055 4.831788 27 C 13.039106 11.342126 10.982050 4.876598 3.509242 28 C 13.212414 11.691295 11.193824 5.074557 2.595219 29 C 12.178944 10.804406 10.209437 4.229182 3.510288 30 C 10.852774 9.431015 8.869475 2.845651 4.833025 31 C 14.570680 13.097419 12.564468 6.476489 1.159833 32 H 2.150652 2.100279 3.131275 8.562971 16.160927 33 H 2.150385 3.228120 2.128976 7.341925 14.525061 34 H 5.852820 4.200502 4.460004 4.096978 11.170463 35 H 7.452060 6.933181 6.600111 5.442200 10.772431 36 H 6.027935 4.878728 4.035732 2.571377 9.727493 37 H 10.054197 8.034321 8.076764 3.349824 7.731190 38 H 11.849563 9.953471 9.787627 4.091080 5.633147 39 H 13.949271 12.179288 11.880673 5.839046 3.491192 40 H 12.494381 11.279013 10.588637 4.862102 3.493131 41 H 10.075938 8.806482 8.150490 2.478987 5.649357 42 H 3.933459 3.307650 2.068635 4.962765 12.160844 43 H 4.155119 2.793256 2.085097 5.134206 12.484617 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056596 3.614558 1.517768 0.000000 15 C 4.658299 4.122776 2.692129 1.572101 0.000000 16 C 5.043856 5.040767 3.893796 2.590432 1.479084 17 C 5.771163 5.740979 4.991027 3.827761 2.451106 18 C 6.345595 5.883180 5.310165 4.373756 2.813112 19 C 5.827565 4.972152 4.517280 3.896146 2.435378 20 C 4.883500 3.909798 3.185586 2.686996 1.469433 21 C 5.477257 4.792691 2.598773 1.469024 1.584592 22 C 6.610912 6.176934 3.886065 2.620847 2.680478 23 C 8.506923 8.407934 6.088539 4.794256 4.887762 24 C 8.796817 8.380954 6.046671 4.835977 4.718639 25 C 10.195683 9.652192 7.329792 6.190550 5.946558 26 C 11.283949 10.869290 8.494514 7.334196 7.186349 27 C 12.574853 12.062245 9.703772 8.585244 8.353621 28 C 12.881641 12.172016 9.897520 8.852857 8.474919 29 C 11.949178 11.105955 8.924858 7.939417 7.460900 30 C 10.585374 9.802708 7.597319 6.570179 6.130828 31 C 14.277591 13.508662 11.258719 10.247884 9.829972 32 H 1.080213 3.136533 4.463221 4.873027 5.426479 33 H 3.150503 1.079563 2.876452 4.063523 4.430819 34 H 5.115666 5.456969 4.160554 2.759297 2.219280 35 H 7.404645 6.933256 6.349494 5.375717 3.807097 36 H 5.950303 4.890336 2.756752 2.177706 2.211851 37 H 9.280721 9.331928 7.031408 5.735407 5.865080 38 H 11.217493 10.981436 8.580664 7.388333 7.382916 39 H 13.427811 12.997899 10.609362 9.477108 9.302814 40 H 12.372931 11.386672 9.318647 8.419648 7.841594 41 H 9.908142 8.997550 6.901837 5.948612 5.402266 42 H 4.145740 2.666378 1.086333 2.176649 2.907522 43 H 3.904299 3.175111 1.092950 2.120433 3.562229 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775087 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639523 3.734486 4.059058 3.642749 2.644887 22 C 3.100390 4.137641 4.645990 4.582751 3.860398 23 C 4.748875 5.594387 6.315853 6.620388 6.126058 24 C 4.818100 5.539095 5.952781 6.136348 5.728123 25 C 6.054368 6.589609 6.809400 7.017380 6.771144 26 C 7.169495 7.705172 8.034793 8.338939 8.098555 27 C 8.358137 8.782057 8.976396 9.282975 9.144527 28 C 8.590179 8.896058 8.862702 9.090557 9.059116 29 C 7.694008 7.959223 7.777043 7.902508 7.901728 30 C 6.385809 6.755944 6.674290 6.776347 6.670695 31 C 9.946778 10.176383 10.057461 10.289304 10.331969 32 H 5.571601 6.224266 6.926010 6.563616 5.725607 33 H 5.521552 6.133462 6.029399 4.941108 3.929300 34 H 1.082038 2.111832 3.397736 3.856982 3.429582 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478731 4.387727 4.375370 3.699584 2.711151 37 H 5.577783 6.368258 7.177159 7.587419 7.136470 38 H 7.268683 7.894774 8.405333 8.762434 8.441844 39 H 9.242541 9.676400 9.941902 10.298946 10.152389 40 H 8.154203 8.316321 7.947510 7.997611 8.092027 41 H 5.794886 6.125855 5.889591 5.866774 5.781000 42 H 4.305709 5.247929 5.271406 4.269428 2.964868 43 H 4.680004 5.878800 6.294716 5.551958 4.220383 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864038 3.588689 2.539838 1.475911 0.000000 26 C 6.093614 4.721442 3.029355 2.508524 1.400482 27 C 7.279008 5.973966 4.410655 3.779734 2.421918 28 C 7.450535 6.309412 5.210184 4.270648 2.794868 29 C 6.490744 5.521078 4.950607 3.765182 2.421881 30 C 5.131183 4.136211 3.768398 2.486044 1.399935 31 C 8.828699 7.727473 6.621503 5.706020 4.230254 32 H 6.302766 7.324384 9.050048 9.460071 10.887577 33 H 5.009485 6.461459 8.796820 8.608586 9.784757 34 H 2.960630 3.076427 4.312622 4.685172 6.013883 35 H 4.893743 5.287805 6.708865 6.258352 6.924144 36 H 1.085133 2.128774 4.479197 3.910614 4.947715 37 H 4.931998 3.482963 1.080081 2.211014 2.943520 38 H 6.288643 4.840924 2.738258 2.738075 2.162429 39 H 8.220261 6.865741 5.072239 4.653623 3.404636 40 H 6.951522 6.156796 5.889988 4.632703 3.404676 41 H 4.481547 3.742404 4.034339 2.678142 2.147181 42 H 2.758275 4.153795 6.487366 6.216861 7.367765 43 H 3.078050 4.113089 6.091169 6.147128 7.433721 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918122 13.235194 13.610288 12.727651 11.354149 33 H 11.055601 12.180022 12.174846 11.039724 9.791861 34 H 6.984691 8.246307 8.652157 7.900159 6.573293 35 H 8.103006 8.923500 8.717546 7.641697 6.671580 36 H 6.251252 7.320107 7.320537 6.249383 4.962076 37 H 2.923493 4.253714 5.283562 5.303821 4.304219 38 H 1.084329 2.131311 3.384798 3.871984 3.401637 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871190 3.392692 2.145006 1.083332 42 H 8.610079 9.730545 9.775228 8.706368 7.439601 43 H 8.502343 9.727564 10.008283 9.124518 7.809074 31 32 33 34 35 31 C 0.000000 32 H 15.019104 0.000000 33 H 13.463549 4.165985 0.000000 34 H 10.040148 5.510416 6.080521 0.000000 35 H 9.822455 7.950767 7.025784 4.190722 0.000000 36 H 8.638285 6.873434 4.873708 3.970083 5.143695 37 H 6.623487 9.745324 9.774922 5.015293 7.510497 38 H 4.583316 11.782588 11.261587 6.924081 8.544041 39 H 2.675138 14.051053 13.152246 9.050286 9.876363 40 H 2.676101 13.192928 11.226335 8.483544 7.735186 41 H 4.596810 10.721499 8.920068 6.136775 5.918015 42 H 11.083000 5.194896 2.573191 4.782276 6.256894 43 H 11.371335 4.811157 3.529802 4.757740 7.318241 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589685 2.280452 0.000000 39 H 8.309997 4.707673 2.454497 0.000000 40 H 6.579881 6.321493 4.956012 4.302101 0.000000 41 H 4.182844 4.775464 4.295505 4.955130 2.476302 42 H 2.492788 7.493915 8.823885 10.686076 8.984305 43 H 3.219987 6.969514 8.507395 10.579516 9.580561 41 42 43 41 H 0.000000 42 H 6.645167 0.000000 43 H 7.209330 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251270 0.0642727 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1493530176 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1152272732 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000005 -0.000006 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1313. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1806 1313. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 61. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 1698 220. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001686 -0.000000399 0.000000134 2 9 -0.000000082 -0.000002573 -0.000000168 3 9 -0.000001418 0.000001078 -0.000000056 4 8 0.000001563 0.000000646 0.000000104 5 1 0.000001778 0.000000601 0.000000238 6 7 0.000000430 0.000001904 0.000000049 7 7 0.000001394 0.000001378 0.000000235 8 7 0.000000557 0.000001780 0.000000217 9 7 -0.000000128 0.000000061 0.000000031 10 7 -0.000001787 -0.000001409 -0.000000264 11 6 0.000001238 0.000001367 0.000000309 12 6 -0.000000030 0.000002039 0.000000166 13 6 0.000000425 0.000001938 0.000000128 14 6 0.000000438 0.000000655 0.000000111 15 6 0.000000031 0.000000331 0.000000001 16 6 0.000000081 -0.000000918 -0.000000083 17 6 -0.000000654 -0.000001604 -0.000000193 18 6 -0.000001476 -0.000001473 -0.000000234 19 6 -0.000001699 -0.000000650 -0.000000169 20 6 -0.000001361 0.000000308 -0.000000137 21 6 0.000000239 0.000000628 0.000000034 22 6 0.000000403 0.000000154 0.000000072 23 6 0.000001516 -0.000000631 0.000000061 24 6 0.000000474 -0.000000474 0.000000044 25 6 0.000000052 -0.000000612 -0.000000070 26 6 0.000000598 -0.000000976 -0.000000062 27 6 0.000000119 -0.000001207 -0.000000048 28 6 -0.000000914 -0.000001092 -0.000000182 29 6 -0.000001463 -0.000000664 -0.000000245 30 6 -0.000000985 -0.000000594 -0.000000151 31 6 -0.000001410 -0.000001192 -0.000000104 32 1 0.000001742 0.000001070 0.000000223 33 1 -0.000000671 0.000002537 0.000000134 34 1 0.000000886 -0.000001219 0.000000013 35 1 -0.000002004 -0.000002078 -0.000000317 36 1 -0.000000499 0.000001131 0.000000067 37 1 0.000002018 -0.000001061 0.000000093 38 1 0.000001382 -0.000001078 0.000000060 39 1 0.000000554 -0.000001429 -0.000000044 40 1 -0.000002269 -0.000000597 -0.000000246 41 1 -0.000001434 -0.000000265 -0.000000149 42 1 -0.000000294 0.000002203 0.000000132 43 1 0.000000976 0.000002385 0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002573 RMS 0.000001010 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 0.000000047 Search for a local minimum. Step number 146 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -1.55D-11 DEPred=-1.43D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 3.31D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-5.15821925D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846856D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005152 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56015 R8 2.49946 0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 -0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 -0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 -0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79506 0.00000 0.00000 0.00000 0.00000 2.79506 R24 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73731 -0.00000 0.00000 0.00000 0.00000 2.73731 R29 2.55281 -0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86584 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94978 -0.00000 0.00000 -0.00000 -0.00000 1.94978 A9 2.00075 0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 -0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 -0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92536 -0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 0.00000 0.00000 -0.00000 -0.00000 1.90511 A18 1.96091 0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 0.00000 0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00702 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 -0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 0.00000 0.00000 -0.00000 -0.00000 2.11061 A26 2.02757 -0.00000 0.00000 -0.00000 -0.00000 2.02757 A27 2.16568 0.00000 0.00000 0.00000 0.00000 2.16568 A28 1.94971 -0.00000 0.00000 -0.00000 -0.00000 1.94971 A29 2.07595 -0.00000 0.00000 -0.00001 -0.00001 2.07594 A30 2.09360 0.00000 0.00000 0.00000 0.00000 2.09361 A31 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A32 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A33 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A34 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A35 2.07580 0.00000 0.00000 -0.00000 -0.00000 2.07580 A36 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A37 2.03576 0.00000 0.00000 -0.00000 -0.00000 2.03576 A38 2.06335 -0.00000 0.00000 -0.00000 -0.00000 2.06335 A39 2.16897 -0.00000 0.00000 0.00000 0.00000 2.16897 A40 2.12817 0.00000 0.00000 0.00000 0.00000 2.12817 A41 2.06145 -0.00000 0.00000 0.00000 0.00000 2.06145 A42 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A43 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 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0.00001 -2.58419 D41 2.44757 -0.00000 0.00000 0.00001 0.00001 2.44758 D42 -0.10266 -0.00000 0.00000 0.00001 0.00001 -0.10265 D43 0.07934 0.00000 0.00000 -0.00001 -0.00001 0.07933 D44 2.67346 0.00000 0.00000 -0.00000 -0.00000 2.67346 D45 -2.39484 0.00000 0.00000 -0.00001 -0.00001 -2.39485 D46 0.19927 -0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89188 -0.00000 0.00000 -0.00001 -0.00001 -2.89189 D48 0.26652 -0.00000 0.00000 -0.00000 -0.00000 0.26652 D49 -0.27039 -0.00000 0.00000 -0.00000 -0.00000 -0.27040 D50 2.88801 0.00000 0.00000 0.00000 0.00000 2.88801 D51 2.28730 -0.00000 0.00000 -0.00000 -0.00000 2.28730 D52 -0.83748 0.00000 0.00000 -0.00000 -0.00000 -0.83748 D53 0.05084 0.00000 0.00000 0.00001 0.00001 0.05085 D54 3.08343 0.00000 0.00000 0.00000 0.00000 3.08343 D55 -2.52205 0.00000 0.00000 0.00000 0.00000 -2.52205 D56 0.51053 0.00000 0.00000 0.00000 0.00000 0.51053 D57 1.21007 0.00000 0.00000 0.00001 0.00001 1.21008 D58 -2.04053 0.00000 0.00000 0.00001 0.00001 -2.04052 D59 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0.00000 0.00000 0.00004 0.00004 1.26683 D78 -1.89100 0.00000 0.00000 0.00004 0.00004 -1.89096 D79 -2.68238 0.00000 0.00000 0.00004 0.00004 -2.68234 D80 0.44302 0.00000 0.00000 0.00004 0.00004 0.44306 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D83 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12163 D84 0.00998 -0.00000 0.00000 0.00000 0.00000 0.00999 D85 -2.95349 0.00000 0.00000 0.00004 0.00004 -2.95346 D86 0.18850 0.00000 0.00000 0.00004 0.00004 0.18854 D87 0.19849 0.00000 0.00000 0.00004 0.00004 0.19853 D88 -2.94270 0.00000 0.00000 0.00004 0.00004 -2.94266 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13238 D90 0.02163 0.00000 0.00000 0.00000 0.00000 0.02164 D91 0.00881 -0.00000 0.00000 0.00000 0.00000 0.00881 D92 -3.12036 0.00000 0.00000 0.00000 0.00000 -3.12036 D93 3.13436 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12460 0.00000 0.00000 -0.00000 -0.00000 3.12460 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000263 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.905847D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702849 5.253439 7.299977 2 9 0 -1.095076 8.018717 3.886594 3 9 0 3.921128 9.708294 4.018128 4 8 0 3.114605 5.637903 4.848985 5 1 0 3.291258 5.419318 3.912299 6 7 0 5.239017 7.464280 0.932084 7 7 0 4.373497 6.037477 2.444582 8 7 0 4.968090 7.082800 3.068161 9 7 0 2.058781 7.509280 8.470584 10 7 0 -0.511651 9.399490 15.388718 11 6 0 4.559907 6.315731 1.166705 12 6 0 5.473101 7.920355 2.151353 13 6 0 4.956313 7.167527 4.518570 14 6 0 3.554942 6.926155 5.049155 15 6 0 2.442623 8.032170 4.944377 16 6 0 1.083251 7.559941 4.602620 17 6 0 0.139083 8.436346 4.210712 18 6 0 0.379416 9.855952 4.369404 19 6 0 1.668172 10.259556 4.336071 20 6 0 2.682277 9.397532 4.456950 21 6 0 3.103859 7.548846 6.300878 22 6 0 2.322999 6.880694 7.361965 23 6 0 1.047551 5.474347 8.868857 24 6 0 1.335543 6.724881 9.341058 25 6 0 0.939867 7.282837 10.648896 26 6 0 0.403825 6.470889 11.656243 27 6 0 0.026640 7.010274 12.875420 28 6 0 0.187906 8.381321 13.106369 29 6 0 0.728940 9.202099 12.110899 30 6 0 1.100548 8.651696 10.894305 31 6 0 -0.198968 8.944584 14.368668 32 1 0 4.193106 5.666414 0.385228 33 1 0 5.989592 8.831748 2.412227 34 1 0 0.852071 6.506186 4.686070 35 1 0 -0.453366 10.488369 4.671760 36 1 0 3.744849 8.323866 6.708295 37 1 0 0.485835 4.683664 9.344115 38 1 0 0.287398 5.404422 11.498564 39 1 0 -0.386174 6.374526 13.650251 40 1 0 0.854439 10.263524 12.292072 41 1 0 1.520027 9.281000 10.118662 42 1 0 5.344798 8.140593 4.805521 43 1 0 5.602130 6.386954 4.928650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208295 0.000000 3 F 5.961294 5.294741 0.000000 4 O 2.854510 4.931114 4.231889 0.000000 5 H 3.745253 5.098770 4.336271 0.977940 0.000000 6 N 7.611988 7.011224 4.036842 4.815692 4.105766 7 N 5.596600 5.992496 4.019400 2.743287 1.925501 8 N 5.649480 6.189326 2.981909 2.948638 2.508287 9 N 2.566286 5.587424 5.303617 4.211032 5.163806 10 N 9.355291 11.599387 12.207997 11.763725 12.728396 11 C 6.848962 6.502060 4.477515 4.013420 3.154570 12 C 6.916326 6.794239 3.014994 4.248448 3.757200 13 C 4.688815 6.143551 2.788824 2.416777 2.489218 14 C 3.360718 4.916087 2.989549 1.376066 1.905919 15 C 3.717185 3.692479 2.419361 2.488608 2.934682 16 C 3.602720 2.338434 3.607021 2.807369 3.151841 17 C 4.703172 1.342615 3.994848 4.134297 4.373525 18 C 5.614522 2.404717 3.562152 5.050069 5.326489 19 C 5.817831 3.585935 2.341109 4.869797 5.122684 20 C 5.120116 4.061383 1.350515 3.804656 4.061242 21 C 2.868783 4.866272 3.246859 2.399960 3.205513 22 C 1.742523 5.005651 4.661607 2.913114 3.869539 23 C 1.714526 5.990627 7.050767 4.523144 5.441021 24 C 2.542846 6.110082 6.627185 4.952303 5.916142 25 C 3.989468 7.100087 7.664061 6.408920 7.374515 26 C 4.706027 8.062873 9.010716 7.374344 8.331370 27 C 6.081259 9.114505 10.044798 8.708765 9.670905 28 C 6.767044 9.315674 9.914329 9.180212 10.145697 29 C 6.299633 8.506857 8.714312 8.433877 9.385731 30 C 4.982982 7.370851 7.506922 7.048777 7.999742 31 C 8.198039 10.560971 11.166562 10.608405 11.573453 32 H 7.361093 6.764449 5.441391 4.592288 3.648920 33 H 7.420954 7.281985 2.761484 4.940040 4.601728 34 H 3.020879 2.591967 4.485393 2.428892 2.780222 35 H 6.241897 2.669730 4.491319 6.024022 6.347776 36 H 3.734618 5.610703 3.030629 3.326956 4.057060 37 H 2.446276 6.588352 8.087909 5.294072 6.157614 38 H 4.433331 8.166263 9.363985 7.229420 8.159339 39 H 6.778409 9.926475 11.065471 9.500545 10.452925 40 H 7.123326 8.915819 8.841437 9.050098 9.981233 41 H 4.919314 6.875376 6.569960 6.601843 7.521222 42 H 5.274634 6.506247 2.259315 3.352478 3.524231 43 H 4.702387 6.971449 3.832246 2.599078 2.703594 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181986 6.620937 6.150783 0.000000 10 N 15.678312 14.237923 13.681766 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811968 15.410903 12 C 1.322655 2.200078 1.340549 7.194389 14.602497 13 C 3.609829 2.432717 1.452929 4.912321 12.370950 14 C 4.480620 2.871163 2.438413 3.779511 11.382492 15 C 4.923496 3.735779 3.286255 3.585371 10.939907 16 C 5.545483 4.219093 4.204070 3.989407 11.057467 17 C 6.140330 5.177263 5.143619 4.763528 11.238279 18 C 6.414903 5.851357 5.517203 5.014660 11.064703 19 C 5.670241 5.359335 4.752771 4.981043 11.298334 20 C 4.764353 4.266124 3.537182 4.479230 11.388798 21 C 5.778408 4.332116 3.760720 2.408605 9.954177 22 C 7.084285 5.394090 5.047187 1.301525 8.877406 23 C 9.193507 7.256055 7.183719 2.306980 7.768298 24 C 9.300251 7.567237 7.257599 1.376982 6.865846 25 C 10.626949 8.980617 8.586858 2.459327 5.390087 26 C 11.805655 10.039961 9.744849 3.737052 4.831788 27 C 13.039105 11.342128 10.982054 4.876596 3.509242 28 C 13.212415 11.691299 11.193834 5.074558 2.595220 29 C 12.178945 10.804411 10.209453 4.229185 3.510289 30 C 10.852775 9.431020 8.869489 2.845655 4.833025 31 C 14.570681 13.097424 12.564480 6.476490 1.159833 32 H 2.150652 2.100278 3.131275 8.562971 16.160919 33 H 2.150385 3.228120 2.128975 7.341927 14.525075 34 H 5.852832 4.200523 4.460014 4.096937 11.170391 35 H 7.452081 6.933207 6.600122 5.442142 10.772290 36 H 6.027938 4.878731 4.035732 2.571388 9.727512 37 H 10.054195 8.034319 8.076760 3.349824 7.731185 38 H 11.849559 9.953469 9.787621 4.091074 5.633147 39 H 13.949269 12.179289 11.880674 5.839043 3.491192 40 H 12.494384 11.279020 10.588657 4.862106 3.493132 41 H 10.075940 8.806488 8.150508 2.478994 5.649358 42 H 3.933459 3.307650 2.068635 4.962776 12.160875 43 H 4.155120 2.793253 2.085096 5.134222 12.484659 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056599 3.614557 1.517768 0.000000 15 C 4.658311 4.122776 2.692128 1.572101 0.000000 16 C 5.043878 5.040773 3.893798 2.590432 1.479085 17 C 5.771194 5.740989 4.991030 3.827762 2.451106 18 C 6.345624 5.883189 5.310166 4.373756 2.813112 19 C 5.827587 4.972156 4.517280 3.896147 2.435377 20 C 4.883513 3.909798 3.185585 2.686998 1.469433 21 C 5.477261 4.792691 2.598771 1.469024 1.584592 22 C 6.610914 6.176934 3.886066 2.620847 2.680474 23 C 8.506922 8.407931 6.088536 4.794255 4.887763 24 C 8.796817 8.380955 6.046677 4.835978 4.718627 25 C 10.195682 9.652195 7.329804 6.190552 5.946538 26 C 11.283948 10.869288 8.494517 7.334195 7.186337 27 C 12.574852 12.062247 9.703780 8.585244 8.353604 28 C 12.881640 12.172023 9.897540 8.852861 8.474891 29 C 11.949176 11.105966 8.924888 7.939423 7.460863 30 C 10.585372 9.802718 7.597346 6.570184 6.130793 31 C 14.277590 13.508670 11.258742 10.247888 9.829942 32 H 1.080213 3.136533 4.463221 4.873030 5.426493 33 H 3.150503 1.079563 2.876452 4.063520 4.430813 34 H 5.115686 5.456975 4.160556 2.759297 2.219280 35 H 7.404676 6.933264 6.349494 5.375717 3.807097 36 H 5.950307 4.890337 2.756748 2.177707 2.211852 37 H 9.280719 9.331925 7.031404 5.735405 5.865084 38 H 11.217492 10.981429 8.580654 7.388328 7.382914 39 H 13.427811 12.997898 10.609364 9.477106 9.302802 40 H 12.372929 11.386688 9.318686 8.419656 7.841550 41 H 9.908140 8.997564 6.901874 5.948620 5.402221 42 H 4.145740 2.666378 1.086333 2.176649 2.907517 43 H 3.904297 3.175113 1.092950 2.120433 3.562228 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448525 0.000000 19 C 2.775087 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639519 3.734481 4.059055 3.642749 2.644890 22 C 3.100377 4.137625 4.645977 4.582744 3.860397 23 C 4.748868 5.594378 6.315848 6.620388 6.126061 24 C 4.818068 5.539051 5.952742 6.136324 5.728112 25 C 6.054320 6.589541 6.809335 7.017338 6.771123 26 C 7.169466 7.705130 8.034754 8.338914 8.098543 27 C 8.358097 8.781998 8.976338 9.282938 9.144509 28 C 8.590114 8.895961 8.862605 9.090494 9.059085 29 C 7.693924 7.959099 7.776917 7.902425 7.901687 30 C 6.385729 6.755827 6.674174 6.776271 6.670658 31 C 9.946708 10.176278 10.057355 10.289235 10.331935 32 H 5.571628 6.224304 6.926047 6.563643 5.725624 33 H 5.521549 6.133462 6.029396 4.941102 3.929292 34 H 1.082038 2.111832 3.397736 3.856982 3.429582 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478729 4.387724 4.375367 3.699585 2.711157 37 H 5.577781 6.368256 7.177161 7.587424 7.136476 38 H 7.268678 7.894767 8.405326 8.762429 8.441842 39 H 9.242513 9.676357 9.941860 10.298920 10.152376 40 H 8.154103 8.316171 7.947354 7.997508 8.091976 41 H 5.794786 6.125710 5.889443 5.866675 5.780950 42 H 4.305707 5.247927 5.271401 4.269422 2.964863 43 H 4.680007 5.878804 6.294716 5.551957 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093611 4.721439 3.029356 2.508523 1.400482 27 C 7.279007 5.973964 4.410655 3.779734 2.421918 28 C 7.450537 6.309412 5.210182 4.270647 2.794868 29 C 6.490749 5.521080 4.950604 3.765181 2.421881 30 C 5.131189 4.136214 3.768394 2.486044 1.399935 31 C 8.828702 7.727473 6.621501 5.706019 4.230254 32 H 6.302771 7.324386 9.050048 9.460070 10.887574 33 H 5.009481 6.461457 8.796817 8.608587 9.784761 34 H 2.960624 3.076410 4.312611 4.685135 6.013833 35 H 4.893738 5.287790 6.708858 6.258305 6.924065 36 H 1.085133 2.128776 4.479196 3.910620 4.947726 37 H 4.931998 3.482963 1.080081 2.211013 2.943518 38 H 6.288636 4.840919 2.738263 2.738074 2.162428 39 H 8.220258 6.865739 5.072240 4.653622 3.404636 40 H 6.951531 6.156799 5.889984 4.632703 3.404676 41 H 4.481557 3.742408 4.034334 2.678142 2.147181 42 H 2.758272 4.153796 6.487364 6.216869 7.367780 43 H 3.078045 4.113089 6.091164 6.147138 7.433741 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918121 13.235192 13.610282 12.727642 11.354141 33 H 11.055599 12.180024 12.174856 11.039740 9.791875 34 H 6.984660 8.246266 8.652092 7.900076 6.573214 35 H 8.102957 8.923429 8.717425 7.641539 6.671437 36 H 6.251252 7.320112 7.320553 6.249410 4.962104 37 H 2.923496 4.253715 5.283558 5.303814 4.304212 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392692 2.145006 1.083332 42 H 8.610082 9.730555 9.775253 8.706405 7.439635 43 H 8.502348 9.727578 10.008317 9.124567 7.809119 31 32 33 34 35 31 C 0.000000 32 H 15.019098 0.000000 33 H 13.463561 4.165985 0.000000 34 H 10.040078 5.510442 6.080520 0.000000 35 H 9.822322 7.950806 7.025781 4.190722 0.000000 36 H 8.638304 6.873439 4.873707 3.970078 5.143691 37 H 6.623482 9.745323 9.774918 5.015287 7.510499 38 H 4.583316 11.782590 11.261576 6.924075 8.544032 39 H 2.675138 14.051052 13.152244 9.050256 9.876311 40 H 2.676101 13.192917 11.226359 8.483447 7.734989 41 H 4.596810 10.721489 8.920089 6.136678 5.917834 42 H 11.083028 5.194896 2.573191 4.782274 6.256888 43 H 11.371374 4.811155 3.529806 4.757744 7.318239 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589673 2.280465 0.000000 39 H 8.309996 4.707677 2.454498 0.000000 40 H 6.579917 6.321484 4.956013 4.302101 0.000000 41 H 4.182887 4.775455 4.295504 4.955130 2.476302 42 H 2.492785 7.493912 8.823874 10.686079 8.984354 43 H 3.219978 6.969506 8.507380 10.579521 9.580624 41 42 43 41 H 0.000000 42 H 6.645214 0.000000 43 H 7.209389 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251285 0.0642730 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1503109966 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1161852321 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000005 0.000014 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1806 1313. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2495 1744. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001681 -0.000000336 0.000000105 2 9 -0.000000174 -0.000002596 -0.000000194 3 9 -0.000001396 0.000001073 -0.000000075 4 8 0.000001481 0.000000503 0.000000205 5 1 0.000001738 0.000000681 0.000000198 6 7 0.000000366 0.000001908 0.000000125 7 7 0.000001411 0.000001329 0.000000280 8 7 0.000000480 0.000001805 0.000000079 9 7 0.000000005 0.000000018 0.000000069 10 7 -0.000001755 -0.000001405 -0.000000262 11 6 0.000001242 0.000001397 0.000000229 12 6 0.000000103 0.000002039 0.000000252 13 6 0.000000410 0.000001862 0.000000153 14 6 0.000000754 0.000001099 0.000000085 15 6 -0.000000341 -0.000000199 -0.000000012 16 6 0.000000174 -0.000000968 -0.000000062 17 6 -0.000000447 -0.000001601 -0.000000167 18 6 -0.000001568 -0.000001504 -0.000000266 19 6 -0.000001897 -0.000000503 -0.000000222 20 6 -0.000001049 0.000000326 -0.000000020 21 6 -0.000000075 0.000000645 0.000000100 22 6 0.000000517 0.000000112 0.000000072 23 6 0.000001429 -0.000000660 0.000000076 24 6 0.000000537 -0.000000417 -0.000000036 25 6 0.000000007 -0.000000656 -0.000000051 26 6 0.000000572 -0.000000959 -0.000000013 27 6 0.000000105 -0.000001128 -0.000000092 28 6 -0.000000890 -0.000001014 -0.000000133 29 6 -0.000001478 -0.000000758 -0.000000099 30 6 -0.000000985 -0.000000532 -0.000000136 31 6 -0.000001405 -0.000001275 -0.000000277 32 1 0.000001752 0.000001060 0.000000219 33 1 -0.000000678 0.000002497 0.000000093 34 1 0.000000914 -0.000001078 -0.000000010 35 1 -0.000001987 -0.000002057 -0.000000306 36 1 -0.000000525 0.000001176 0.000000017 37 1 0.000002015 -0.000001080 0.000000086 38 1 0.000001341 -0.000001077 0.000000037 39 1 0.000000520 -0.000001427 -0.000000059 40 1 -0.000002221 -0.000000613 -0.000000238 41 1 -0.000001382 -0.000000262 -0.000000142 42 1 -0.000000293 0.000002191 0.000000139 43 1 0.000000990 0.000002383 0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002596 RMS 0.000001007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000030 Search for a local minimum. Step number 147 out of a maximum of 246 All quantities 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= 0.00D+00 DEPred=-2.91D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-1.76660545D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846811D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56015 0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 -0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 0.00000 0.00000 -0.00000 -0.00000 2.54457 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73731 -0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 -0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 -0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86584 -0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 -0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 -0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94978 -0.00000 0.00000 0.00000 0.00000 1.94978 A9 2.00075 0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 -0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 -0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88917 -0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 -0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87636 -0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 -0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 -0.00000 0.00000 -0.00000 -0.00000 2.00703 A23 2.00702 -0.00000 0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A26 2.02757 0.00000 0.00000 0.00000 0.00000 2.02757 A27 2.16568 -0.00000 0.00000 -0.00000 -0.00000 2.16568 A28 1.94971 0.00000 0.00000 -0.00000 -0.00000 1.94970 A29 2.07594 -0.00000 0.00000 0.00000 0.00000 2.07594 A30 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A31 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A32 2.08227 -0.00000 0.00000 0.00000 0.00000 2.08227 A33 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A34 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A36 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A37 2.03576 0.00000 0.00000 -0.00000 -0.00000 2.03575 A38 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A39 2.16897 -0.00000 0.00000 0.00000 0.00000 2.16898 A40 2.12817 0.00000 0.00000 0.00000 0.00000 2.12818 A41 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 A42 2.11560 0.00000 0.00000 0.00000 0.00000 2.11561 A43 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A44 2.19279 0.00000 0.00000 0.00000 0.00000 2.19279 A45 2.02782 -0.00000 0.00000 -0.00000 -0.00000 2.02782 A46 2.13211 -0.00000 0.00000 0.00000 0.00000 2.13211 A47 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92843 A48 1.94508 0.00000 0.00000 -0.00000 -0.00000 1.94508 A49 1.99223 0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19564 0.00000 0.00000 0.00000 0.00000 2.19564 A51 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A52 1.93193 0.00000 0.00000 0.00000 0.00000 1.93193 A53 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A54 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A55 1.99686 0.00000 0.00000 -0.00000 -0.00000 1.99686 A56 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A57 2.20841 0.00000 0.00000 0.00000 0.00000 2.20841 A58 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A59 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A60 2.07686 -0.00000 0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A62 2.10217 -0.00000 0.00000 0.00000 0.00000 2.10217 A63 2.07330 -0.00000 0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A67 2.09649 -0.00000 0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A70 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A71 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A72 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A74 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A75 2.09622 0.00000 0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D2 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D3 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D4 3.12251 -0.00000 0.00000 0.00000 0.00000 3.12252 D5 -0.85005 -0.00000 0.00000 -0.00001 -0.00001 -0.85006 D6 1.68446 0.00000 0.00000 -0.00001 -0.00001 1.68446 D7 2.90724 -0.00000 0.00000 -0.00001 -0.00001 2.90723 D8 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D9 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D10 0.00716 -0.00000 0.00000 -0.00000 -0.00000 0.00716 D11 -3.13135 0.00000 0.00000 0.00000 0.00000 -3.13135 D12 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D13 3.11911 -0.00000 0.00000 0.00000 0.00000 3.11911 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13676 0.00000 0.00000 0.00000 0.00000 -3.13676 D16 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D17 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D18 -3.12111 0.00000 0.00000 -0.00000 -0.00000 -3.12111 D19 0.01754 -0.00000 0.00000 -0.00000 -0.00000 0.01754 D20 -0.84123 0.00000 0.00000 0.00001 0.00001 -0.84123 D21 -2.99319 -0.00000 0.00000 0.00001 0.00001 -2.99319 D22 1.21680 0.00000 0.00000 0.00001 0.00001 1.21680 D23 2.27332 0.00000 0.00000 0.00001 0.00001 2.27333 D24 0.12136 0.00000 0.00000 0.00001 0.00001 0.12137 D25 -1.95183 0.00000 0.00000 0.00001 0.00001 -1.95182 D26 -0.00409 -0.00000 0.00000 -0.00000 -0.00000 -0.00409 D27 -3.13128 -0.00000 0.00000 -0.00000 -0.00000 -3.13129 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D30 1.17320 -0.00000 0.00000 0.00000 0.00000 1.17320 D31 -1.31925 0.00000 0.00000 0.00000 0.00000 -1.31925 D32 -2.62472 -0.00000 0.00000 0.00000 0.00000 -2.62472 D33 -3.00036 -0.00000 0.00000 0.00000 0.00000 -3.00036 D34 0.79037 0.00000 0.00000 0.00000 0.00000 0.79038 D35 -0.51510 -0.00000 0.00000 0.00000 0.00000 -0.51510 D36 -0.90243 -0.00000 0.00000 0.00000 0.00000 -0.90243 D37 2.88831 0.00000 0.00000 0.00000 0.00000 2.88831 D38 1.58283 -0.00000 0.00000 0.00000 0.00000 1.58284 D39 -0.03396 -0.00000 0.00000 -0.00000 -0.00000 -0.03396 D40 -2.58419 0.00000 0.00000 -0.00000 -0.00000 -2.58420 D41 2.44758 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0.00000 0.00000 -0.22674 D60 -2.56739 -0.00000 0.00000 0.00000 0.00000 -2.56739 D61 2.28238 -0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 -0.00000 0.00000 -0.00000 -0.00000 -0.05827 D63 3.13134 0.00000 0.00000 0.00000 0.00000 3.13134 D64 -0.20466 0.00000 0.00000 0.00000 0.00000 -0.20466 D65 -0.02725 0.00000 0.00000 0.00000 0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 0.00000 0.00000 2.91993 D67 -2.84012 -0.00000 0.00000 0.00000 0.00000 -2.84012 D68 0.47926 0.00000 0.00000 0.00000 0.00000 0.47926 D69 0.49219 0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47161 0.00000 0.00000 0.00000 0.00000 -2.47161 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 0.00000 -0.00000 -0.00000 2.69418 D73 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 D74 -0.25339 0.00000 0.00000 -0.00000 -0.00000 -0.25339 D75 -0.06648 -0.00000 0.00000 -0.00002 -0.00002 -0.06650 D76 3.05891 -0.00000 0.00000 -0.00002 -0.00002 3.05889 D77 1.26683 -0.00000 0.00000 -0.00002 -0.00002 1.26681 D78 -1.89096 -0.00000 0.00000 -0.00002 -0.00002 -1.89098 D79 -2.68234 -0.00000 0.00000 -0.00002 -0.00002 -2.68236 D80 0.44306 -0.00000 0.00000 -0.00002 -0.00002 0.44304 D81 0.00812 0.00000 0.00000 0.00000 0.00000 0.00812 D82 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D83 -3.12163 -0.00000 0.00000 -0.00000 -0.00000 -3.12163 D84 0.00999 -0.00000 0.00000 -0.00000 -0.00000 0.00998 D85 -2.95346 -0.00000 0.00000 -0.00002 -0.00002 -2.95348 D86 0.18854 -0.00000 0.00000 -0.00002 -0.00002 0.18852 D87 0.19853 -0.00000 0.00000 -0.00002 -0.00002 0.19851 D88 -2.94266 -0.00000 0.00000 -0.00002 -0.00002 -2.94268 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13238 D90 0.02164 -0.00000 0.00000 -0.00000 -0.00000 0.02164 D91 0.00881 0.00000 0.00000 -0.00000 -0.00000 0.00881 D92 -3.12036 -0.00000 0.00000 -0.00000 -0.00000 -3.12036 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12460 0.00000 0.00000 0.00000 0.00000 3.12460 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.687841D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702829 5.253450 7.299970 2 9 0 -1.095079 8.018688 3.886569 3 9 0 3.921112 9.708296 4.018118 4 8 0 3.114612 5.637905 4.848992 5 1 0 3.291265 5.419320 3.912306 6 7 0 5.239034 7.464282 0.932092 7 7 0 4.373503 6.037485 2.444589 8 7 0 4.968095 7.082808 3.068169 9 7 0 2.058778 7.509283 8.470585 10 7 0 -0.511622 9.399484 15.388734 11 6 0 4.559920 6.315735 1.166712 12 6 0 5.473113 7.920359 2.151361 13 6 0 4.956312 7.167538 4.518577 14 6 0 3.554941 6.926160 5.049157 15 6 0 2.442615 8.032166 4.944368 16 6 0 1.083247 7.559927 4.602605 17 6 0 0.139075 8.436326 4.210692 18 6 0 0.379398 9.855934 4.369383 19 6 0 1.668151 10.259546 4.336054 20 6 0 2.682263 9.397529 4.456939 21 6 0 3.103847 7.548854 6.300876 22 6 0 2.322989 6.880700 7.361963 23 6 0 1.047535 5.474356 8.868852 24 6 0 1.335537 6.724886 9.341058 25 6 0 0.939868 7.282839 10.648899 26 6 0 0.403800 6.470895 11.656235 27 6 0 0.026622 7.010278 12.875416 28 6 0 0.187922 8.381318 13.106379 29 6 0 0.728981 9.202092 12.110919 30 6 0 1.100582 8.651692 10.894322 31 6 0 -0.198945 8.944579 14.368681 32 1 0 4.193122 5.666417 0.385235 33 1 0 5.989606 8.831751 2.412236 34 1 0 0.852074 6.506171 4.686054 35 1 0 -0.453388 10.488346 4.671737 36 1 0 3.744829 8.323881 6.708292 37 1 0 0.485816 4.683673 9.344108 38 1 0 0.287345 5.404433 11.498546 39 1 0 -0.386212 6.374533 13.650238 40 1 0 0.854506 10.263513 12.292104 41 1 0 1.520080 9.280993 10.118688 42 1 0 5.344791 8.140607 4.805527 43 1 0 5.602132 6.386970 4.928662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208277 0.000000 3 F 5.961291 5.294739 0.000000 4 O 2.854511 4.931115 4.231889 0.000000 5 H 3.745252 5.098764 4.336268 0.977940 0.000000 6 N 7.611990 7.011226 4.036839 4.815696 4.105770 7 N 5.596600 5.992484 4.019391 2.743287 1.925502 8 N 5.649483 6.189324 2.981906 2.948639 2.508290 9 N 2.566286 5.587443 5.303623 4.211031 5.163805 10 N 9.355292 11.599432 12.208006 11.763724 12.728395 11 C 6.848962 6.502052 4.477506 4.013422 3.154573 12 C 6.916330 6.794245 3.014997 4.248451 3.757204 13 C 4.688820 6.143552 2.788825 2.416777 2.489220 14 C 3.360720 4.916088 2.989549 1.376066 1.905918 15 C 3.717177 3.692479 2.419361 2.488607 2.934676 16 C 3.602708 2.338434 3.607020 2.807369 3.151834 17 C 4.703156 1.342615 3.994847 4.134297 4.373518 18 C 5.614506 2.404717 3.562152 5.050068 5.326484 19 C 5.817817 3.585934 2.341109 4.869796 5.122679 20 C 5.120108 4.061383 1.350514 3.804656 4.061238 21 C 2.868784 4.866272 3.246860 2.399960 3.205512 22 C 1.742523 5.005655 4.661609 2.913114 3.869538 23 C 1.714526 5.990624 7.050767 4.523144 5.441020 24 C 2.542846 6.110097 6.627189 4.952302 5.916141 25 C 3.989468 7.100113 7.664067 6.408919 7.374514 26 C 4.706027 8.062880 9.010721 7.374343 8.331369 27 C 6.081259 9.114520 10.044804 8.708764 9.670904 28 C 6.767045 9.315713 9.914337 9.180211 10.145696 29 C 6.299634 8.506914 8.714321 8.433876 9.385730 30 C 4.982983 7.370904 7.506929 7.048776 7.999742 31 C 8.198039 10.561013 11.166570 10.608404 11.573452 32 H 7.361091 6.764436 5.441380 4.592289 3.648922 33 H 7.420960 7.281998 2.761495 4.940043 4.601733 34 H 3.020870 2.591967 4.485392 2.428891 2.780213 35 H 6.241877 2.669731 4.491320 6.024021 6.347770 36 H 3.734621 5.610702 3.030630 3.326956 4.057060 37 H 2.446276 6.588345 8.087909 5.294072 6.157613 38 H 4.433331 8.166249 9.363990 7.229420 8.159338 39 H 6.778409 9.926479 11.065477 9.500544 10.452923 40 H 7.123326 8.915892 8.841447 9.050096 9.981233 41 H 4.919316 6.875448 6.569969 6.601842 7.521222 42 H 5.274638 6.506249 2.259319 3.352478 3.524233 43 H 4.702396 6.971449 3.832248 2.599077 2.703596 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181988 6.620934 6.150781 0.000000 10 N 15.678314 14.237919 13.681761 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410903 12 C 1.322655 2.200078 1.340549 7.194391 14.602496 13 C 3.609829 2.432717 1.452929 4.912317 12.370941 14 C 4.480622 2.871161 2.438413 3.779511 11.382491 15 C 4.923496 3.735770 3.286253 3.585379 10.939919 16 C 5.545483 4.219081 4.204067 3.989423 11.057493 17 C 6.140332 5.177252 5.143618 4.763545 11.238314 18 C 6.414907 5.851347 5.517203 5.014673 11.064734 19 C 5.670243 5.359325 4.752770 4.981052 11.298355 20 C 4.764354 4.266115 3.537180 4.479237 11.388812 21 C 5.778409 4.332114 3.760720 2.408604 9.954175 22 C 7.084287 5.394088 5.047187 1.301525 8.877406 23 C 9.193510 7.256054 7.183720 2.306980 7.768299 24 C 9.300253 7.567235 7.257598 1.376982 6.865846 25 C 10.626951 8.980615 8.586856 2.459326 5.390087 26 C 11.805658 10.039960 9.744850 3.737053 4.831788 27 C 13.039108 11.342127 10.982054 4.876597 3.509242 28 C 13.212417 11.691296 11.193831 5.074558 2.595219 29 C 12.178947 10.804407 10.209446 4.229184 3.510288 30 C 10.852776 9.431017 8.869483 2.845652 4.833025 31 C 14.570683 13.097421 12.564476 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562971 16.160921 33 H 2.150385 3.228120 2.128975 7.341930 14.525074 34 H 5.852831 4.200511 4.460010 4.096956 11.170420 35 H 7.452086 6.933198 6.600121 5.442154 10.772327 36 H 6.027939 4.878729 4.035733 2.571384 9.727505 37 H 10.054197 8.034318 8.076762 3.349824 7.731187 38 H 11.849563 9.953470 9.787626 4.091077 5.633147 39 H 13.949272 12.179288 11.880676 5.839045 3.491192 40 H 12.494384 11.279015 10.588648 4.862104 3.493131 41 H 10.075941 8.806483 8.150499 2.478990 5.649357 42 H 3.933459 3.307650 2.068635 4.962772 12.160864 43 H 4.155118 2.793257 2.085097 5.134215 12.484643 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056598 3.614559 1.517768 0.000000 15 C 4.658305 4.122780 2.692128 1.572100 0.000000 16 C 5.043870 5.040777 3.893798 2.590432 1.479085 17 C 5.771186 5.740996 4.991031 3.827762 2.451106 18 C 6.345618 5.883197 5.310166 4.373756 2.813112 19 C 5.827581 4.972164 4.517280 3.896145 2.435377 20 C 4.883507 3.909804 3.185586 2.686997 1.469433 21 C 5.477259 4.792693 2.598772 1.469024 1.584592 22 C 6.610914 6.176936 3.886066 2.620847 2.680475 23 C 8.506922 8.407934 6.088538 4.794255 4.887761 24 C 8.796817 8.380957 6.046675 4.835978 4.718632 25 C 10.195682 9.652196 7.329799 6.190552 5.946546 26 C 11.283949 10.869292 8.494518 7.334196 7.186340 27 C 12.574853 12.062249 9.703779 8.585245 8.353609 28 C 12.881640 12.172023 9.897532 8.852860 8.474902 29 C 11.949177 11.105964 8.924875 7.939420 7.460879 30 C 10.585373 9.802716 7.597334 6.570182 6.130808 31 C 14.277591 13.508670 11.258734 10.247887 9.829954 32 H 1.080214 3.136533 4.463221 4.873028 5.426485 33 H 3.150503 1.079563 2.876452 4.063524 4.430822 34 H 5.115677 5.456977 4.160556 2.759298 2.219280 35 H 7.404670 6.933273 6.349494 5.375715 3.807096 36 H 5.950305 4.890339 2.756750 2.177707 2.211851 37 H 9.280720 9.331928 7.031406 5.735405 5.865081 38 H 11.217493 10.981436 8.580662 7.388332 7.382913 39 H 13.427811 12.997902 10.609367 9.477108 9.302805 40 H 12.372929 11.386683 9.318668 8.419652 7.841569 41 H 9.908140 8.997560 6.901856 5.948616 5.402242 42 H 4.145740 2.666378 1.086333 2.176649 2.907518 43 H 3.904299 3.175110 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382838 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639521 3.734481 4.059052 3.642746 2.644889 22 C 3.100382 4.137628 4.645977 4.582743 3.860398 23 C 4.748868 5.594374 6.315841 6.620382 6.126059 24 C 4.818079 5.539062 5.952749 6.136328 5.728116 25 C 6.054338 6.589561 6.809351 7.017349 6.771131 26 C 7.169473 7.705136 8.034756 8.338915 8.098546 27 C 8.358108 8.782010 8.976347 9.282944 9.144515 28 C 8.590138 8.895991 8.862632 9.090512 9.059097 29 C 7.693958 7.959144 7.776960 7.902454 7.901704 30 C 6.385762 6.755871 6.674214 6.776297 6.670674 31 C 9.946734 10.176311 10.057385 10.289255 10.331948 32 H 5.571617 6.224293 6.926036 6.563633 5.725615 33 H 5.521559 6.133475 6.029412 4.941118 3.929305 34 H 1.082038 2.111832 3.397737 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478730 4.387723 4.375364 3.699581 2.711155 37 H 5.577778 6.368249 7.177151 7.587415 7.136472 38 H 7.268674 7.894756 8.405314 8.762421 8.441841 39 H 9.242518 9.676361 9.941860 10.298920 10.152379 40 H 8.154145 8.316229 7.947411 7.997547 8.091998 41 H 5.794830 6.125769 5.889500 5.866714 5.780973 42 H 4.305708 5.247929 5.271403 4.269424 2.964865 43 H 4.680007 5.878804 6.294716 5.551957 4.220382 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093613 4.721441 3.029355 2.508523 1.400482 27 C 7.279008 5.973965 4.410655 3.779734 2.421918 28 C 7.450536 6.309412 5.210183 4.270648 2.794868 29 C 6.490747 5.521079 4.950606 3.765182 2.421881 30 C 5.131186 4.136212 3.768396 2.486044 1.399935 31 C 8.828701 7.727473 6.621501 5.706020 4.230254 32 H 6.302769 7.324385 9.050047 9.460070 10.887575 33 H 5.009487 6.461461 8.796821 8.608590 9.784764 34 H 2.960628 3.076419 4.312615 4.685151 6.013854 35 H 4.893734 5.287788 6.708848 6.258310 6.924081 36 H 1.085133 2.128775 4.479197 3.910618 4.947722 37 H 4.931998 3.482963 1.080081 2.211014 2.943519 38 H 6.288640 4.840922 2.738260 2.738075 2.162428 39 H 8.220260 6.865740 5.072239 4.653622 3.404636 40 H 6.951526 6.156797 5.889986 4.632703 3.404676 41 H 4.481552 3.742405 4.034337 2.678142 2.147181 42 H 2.758273 4.153795 6.487366 6.216867 7.367775 43 H 3.078047 4.113089 6.091167 6.147134 7.433734 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918120 13.235192 13.610284 12.727645 11.354144 33 H 11.055605 12.180028 12.174857 11.039737 9.791873 34 H 6.984670 8.246281 8.652118 7.900112 6.573249 35 H 8.102957 8.923436 8.717455 7.641589 6.671483 36 H 6.251254 7.320111 7.320547 6.249398 4.962091 37 H 2.923494 4.253714 5.283560 5.303818 4.304215 38 H 1.084329 2.131311 3.384798 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871190 3.392692 2.145006 1.083332 42 H 8.610083 9.730554 9.775244 8.706389 7.439620 43 H 8.502349 9.727575 10.008304 9.124546 7.809098 31 32 33 34 35 31 C 0.000000 32 H 15.019100 0.000000 33 H 13.463561 4.165985 0.000000 34 H 10.040106 5.510430 6.080527 0.000000 35 H 9.822356 7.950796 7.025797 4.190722 0.000000 36 H 8.638297 6.873437 4.873711 3.970081 5.143685 37 H 6.623484 9.745322 9.774922 5.015288 7.510485 38 H 4.583316 11.782589 11.261586 6.924073 8.544014 39 H 2.675138 14.051052 13.152250 9.050264 9.876308 40 H 2.676101 13.192921 11.226352 8.483490 7.735058 41 H 4.596810 10.721493 8.920083 6.136723 5.917901 42 H 11.083018 5.194896 2.573191 4.782275 6.256889 43 H 11.371359 4.811157 3.529801 4.757743 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589681 2.280458 0.000000 39 H 8.309999 4.707674 2.454497 0.000000 40 H 6.579900 6.321488 4.956013 4.302101 0.000000 41 H 4.182866 4.775460 4.295505 4.955130 2.476302 42 H 2.492786 7.493914 8.823883 10.686082 8.984332 43 H 3.219981 6.969510 8.507391 10.579524 9.580595 41 42 43 41 H 0.000000 42 H 6.645191 0.000000 43 H 7.209360 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251281 0.0642729 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1500600425 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1159342831 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000010 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2684. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2425 2013. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2684. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2234 212. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001755 -0.000000259 0.000000156 2 9 -0.000000177 -0.000002585 -0.000000201 3 9 -0.000001618 0.000001049 0.000000054 4 8 0.000001565 0.000000559 0.000000133 5 1 0.000001747 0.000000623 0.000000245 6 7 0.000000353 0.000001836 0.000000199 7 7 0.000001347 0.000001234 0.000000204 8 7 0.000000642 0.000001778 0.000000250 9 7 -0.000000087 0.000000056 -0.000000146 10 7 -0.000001782 -0.000001425 -0.000000310 11 6 0.000001309 0.000001498 0.000000215 12 6 -0.000000041 0.000002127 -0.000000018 13 6 0.000000416 0.000001903 0.000000204 14 6 0.000000504 0.000000818 0.000000152 15 6 -0.000000190 0.000000423 -0.000000127 16 6 0.000000168 -0.000000910 -0.000000041 17 6 -0.000000501 -0.000001748 -0.000000121 18 6 -0.000001565 -0.000001531 -0.000000238 19 6 -0.000001502 -0.000000508 -0.000000178 20 6 -0.000001196 0.000000126 -0.000000195 21 6 0.000000120 0.000000615 0.000000130 22 6 0.000000512 0.000000118 -0.000000017 23 6 0.000001500 -0.000000705 0.000000061 24 6 0.000000436 -0.000000480 0.000000135 25 6 0.000000050 -0.000000590 -0.000000040 26 6 0.000000605 -0.000000976 -0.000000046 27 6 0.000000135 -0.000001293 -0.000000050 28 6 -0.000000889 -0.000001133 -0.000000264 29 6 -0.000001457 -0.000000617 -0.000000328 30 6 -0.000001007 -0.000000577 -0.000000140 31 6 -0.000001453 -0.000001124 0.000000056 32 1 0.000001748 0.000001073 0.000000262 33 1 -0.000000669 0.000002526 0.000000147 34 1 0.000000897 -0.000001116 0.000000008 35 1 -0.000002064 -0.000002019 -0.000000322 36 1 -0.000000542 0.000001099 0.000000023 37 1 0.000002004 -0.000001085 0.000000116 38 1 0.000001422 -0.000001087 0.000000078 39 1 0.000000587 -0.000001430 -0.000000020 40 1 -0.000002314 -0.000000583 -0.000000250 41 1 -0.000001468 -0.000000253 -0.000000156 42 1 -0.000000293 0.000002201 0.000000125 43 1 0.000000992 0.000002373 0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002585 RMS 0.000001014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000087 Search for a local minimum. Step number 148 out of a maximum of 246 All quantities 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= 2.27D-12 DEPred=-7.69D-12 R=-2.96D-01 Trust test=-2.96D-01 RLast= 6.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.89911945D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.22066 0.77934 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 -0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 0.00000 -0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 -0.00000 0.00000 -0.00000 2.60039 R7 2.56014 -0.00000 0.00000 -0.00000 0.00000 2.56015 R8 2.49946 -0.00000 -0.00000 0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 -0.00000 0.00000 2.55993 R10 2.49640 0.00000 -0.00000 0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 -0.00000 0.00000 2.53327 R12 2.74564 0.00000 -0.00000 0.00000 -0.00000 2.74564 R13 2.45953 0.00000 -0.00000 0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 -0.00000 0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 0.00000 -0.00000 2.04131 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 0.00000 -0.00000 0.00000 2.86817 R19 2.05287 -0.00000 -0.00000 0.00000 -0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 -0.00000 0.00000 2.97084 R22 2.77605 0.00000 -0.00000 0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 -0.00000 0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 -0.00000 0.00000 -0.00000 2.77683 R25 2.99444 -0.00000 0.00000 -0.00000 0.00000 2.99444 R26 2.54457 0.00000 0.00000 -0.00000 0.00000 2.54457 R27 2.04476 0.00000 0.00000 -0.00000 0.00000 2.04476 R28 2.73732 0.00000 -0.00000 0.00000 -0.00000 2.73732 R29 2.55281 0.00000 0.00000 -0.00000 0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 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0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 -0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 -0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-3.714854D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702850 5.253440 7.299977 2 9 0 -1.095078 8.018712 3.886596 3 9 0 3.921125 9.708293 4.018123 4 8 0 3.114607 5.637903 4.848986 5 1 0 3.291258 5.419319 3.912300 6 7 0 5.239020 7.464280 0.932084 7 7 0 4.373495 6.037480 2.444582 8 7 0 4.968090 7.082802 3.068161 9 7 0 2.058783 7.509280 8.470584 10 7 0 -0.511652 9.399491 15.388718 11 6 0 4.559906 6.315733 1.166704 12 6 0 5.473104 7.920355 2.151353 13 6 0 4.956313 7.167529 4.518570 14 6 0 3.554943 6.926156 5.049155 15 6 0 2.442622 8.032168 4.944376 16 6 0 1.083250 7.559938 4.602619 17 6 0 0.139081 8.436343 4.210713 18 6 0 0.379413 9.855949 4.369405 19 6 0 1.668168 10.259554 4.336071 20 6 0 2.682275 9.397531 4.456948 21 6 0 3.103859 7.548847 6.300878 22 6 0 2.323000 6.880694 7.361965 23 6 0 1.047551 5.474348 8.868856 24 6 0 1.335544 6.724881 9.341059 25 6 0 0.939869 7.282838 10.648896 26 6 0 0.403820 6.470890 11.656240 27 6 0 0.026634 7.010275 12.875418 28 6 0 0.187906 8.381321 13.106369 29 6 0 0.728946 9.202098 12.110901 30 6 0 1.100555 8.651695 10.894308 31 6 0 -0.198969 8.944584 14.368667 32 1 0 4.193105 5.666416 0.385228 33 1 0 5.989598 8.831746 2.412227 34 1 0 0.852072 6.506183 4.686069 35 1 0 -0.453369 10.488365 4.671764 36 1 0 3.744847 8.323869 6.708294 37 1 0 0.485835 4.683665 9.344114 38 1 0 0.287387 5.404424 11.498560 39 1 0 -0.386185 6.374528 13.650247 40 1 0 0.854450 10.263522 12.292077 41 1 0 1.520039 9.280998 10.118667 42 1 0 5.344797 8.140595 4.805520 43 1 0 5.602131 6.386957 4.928650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208291 0.000000 3 F 5.961294 5.294740 0.000000 4 O 2.854510 4.931115 4.231888 0.000000 5 H 3.745252 5.098769 4.336269 0.977940 0.000000 6 N 7.611989 7.011229 4.036840 4.815694 4.105768 7 N 5.596599 5.992493 4.019395 2.743286 1.925501 8 N 5.649480 6.189327 2.981907 2.948639 2.508288 9 N 2.566286 5.587424 5.303620 4.211032 5.163805 10 N 9.355291 11.599385 12.208001 11.763725 12.728395 11 C 6.848961 6.502061 4.477510 4.013421 3.154571 12 C 6.916327 6.794244 3.014995 4.248449 3.757202 13 C 4.688815 6.143552 2.788825 2.416777 2.489218 14 C 3.360718 4.916088 2.989549 1.376066 1.905919 15 C 3.717183 3.692479 2.419361 2.488608 2.934679 16 C 3.602718 2.338434 3.607021 2.807370 3.151839 17 C 4.703168 1.342615 3.994847 4.134297 4.373523 18 C 5.614519 2.404717 3.562152 5.050069 5.326488 19 C 5.817828 3.585934 2.341109 4.869797 5.122682 20 C 5.120115 4.061383 1.350515 3.804656 4.061240 21 C 2.868783 4.866271 3.246860 2.399960 3.205513 22 C 1.742523 5.005650 4.661609 2.913114 3.869539 23 C 1.714526 5.990623 7.050768 4.523143 5.441020 24 C 2.542846 6.110080 6.627188 4.952302 5.916142 25 C 3.989468 7.100086 7.664064 6.408919 7.374514 26 C 4.706027 8.062867 9.010718 7.374343 8.331369 27 C 6.081259 9.114499 10.044801 8.708765 9.670904 28 C 6.767044 9.315672 9.914333 9.180212 10.145696 29 C 6.299633 8.506860 8.714316 8.433876 9.385730 30 C 4.982982 7.370854 7.506925 7.048777 7.999742 31 C 8.198039 10.560969 11.166566 10.608405 11.573452 32 H 7.361092 6.764448 5.441385 4.592288 3.648921 33 H 7.420956 7.281993 2.761489 4.940041 4.601730 34 H 3.020878 2.591967 4.485392 2.428892 2.780219 35 H 6.241892 2.669731 4.491319 6.024022 6.347774 36 H 3.734618 5.610702 3.030631 3.326957 4.057060 37 H 2.446276 6.588348 8.087910 5.294071 6.157613 38 H 4.433331 8.166254 9.363988 7.229420 8.159338 39 H 6.778409 9.926467 11.065474 9.500544 10.452924 40 H 7.123326 8.915825 8.841441 9.050097 9.981232 41 H 4.919315 6.875384 6.569964 6.601842 7.521221 42 H 5.274634 6.506248 2.259317 3.352478 3.524232 43 H 4.702388 6.971450 3.832247 2.599078 2.703595 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181987 6.620936 6.150783 0.000000 10 N 15.678314 14.237922 13.681766 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410903 12 C 1.322655 2.200078 1.340549 7.194391 14.602499 13 C 3.609829 2.432717 1.452929 4.912321 12.370950 14 C 4.480621 2.871162 2.438413 3.779511 11.382492 15 C 4.923497 3.735776 3.286254 3.585372 10.939908 16 C 5.545485 4.219089 4.204070 3.989409 11.057467 17 C 6.140333 5.177261 5.143620 4.763528 11.238278 18 C 6.414907 5.851354 5.517204 5.014659 11.064700 19 C 5.670244 5.359331 4.752771 4.981043 11.298333 20 C 4.764354 4.266121 3.537181 4.479231 11.388799 21 C 5.778409 4.332115 3.760720 2.408604 9.954177 22 C 7.084286 5.394089 5.047187 1.301525 8.877406 23 C 9.193508 7.256054 7.183719 2.306980 7.768298 24 C 9.300252 7.567236 7.257599 1.376982 6.865846 25 C 10.626950 8.980616 8.586858 2.459327 5.390087 26 C 11.805656 10.039961 9.744850 3.737052 4.831788 27 C 13.039107 11.342128 10.982055 4.876596 3.509242 28 C 13.212416 11.691298 11.193834 5.074558 2.595220 29 C 12.178946 10.804410 10.209452 4.229185 3.510289 30 C 10.852776 9.431019 8.869488 2.845654 4.833025 31 C 14.570683 13.097423 12.564480 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562971 16.160918 33 H 2.150385 3.228120 2.128975 7.341929 14.525078 34 H 5.852834 4.200520 4.460013 4.096939 11.170392 35 H 7.452086 6.933205 6.600122 5.442140 10.772286 36 H 6.027939 4.878731 4.035733 2.571388 9.727512 37 H 10.054195 8.034318 8.076760 3.349824 7.731185 38 H 11.849560 9.953469 9.787622 4.091075 5.633147 39 H 13.949270 12.179289 11.880675 5.839044 3.491192 40 H 12.494385 11.279019 10.588656 4.862106 3.493132 41 H 10.075941 8.806486 8.150506 2.478993 5.649358 42 H 3.933459 3.307650 2.068635 4.962776 12.160875 43 H 4.155119 2.793255 2.085096 5.134221 12.484659 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056598 3.614558 1.517768 0.000000 15 C 4.658309 4.122778 2.692128 1.572101 0.000000 16 C 5.043877 5.040776 3.893798 2.590432 1.479085 17 C 5.771193 5.740994 4.991031 3.827762 2.451106 18 C 6.345624 5.883194 5.310166 4.373756 2.813112 19 C 5.827586 4.972161 4.517280 3.896146 2.435377 20 C 4.883511 3.909801 3.185585 2.686997 1.469433 21 C 5.477260 4.792692 2.598771 1.469024 1.584592 22 C 6.610914 6.176935 3.886066 2.620847 2.680474 23 C 8.506921 8.407932 6.088536 4.794255 4.887762 24 C 8.796816 8.380956 6.046677 4.835977 4.718627 25 C 10.195681 9.652196 7.329804 6.190552 5.946538 26 C 11.283948 10.869290 8.494518 7.334195 7.186336 27 C 12.574852 12.062249 9.703781 8.585245 8.353604 28 C 12.881639 12.172025 9.897540 8.852861 8.474892 29 C 11.949176 11.105967 8.924887 7.939423 7.460865 30 C 10.585372 9.802719 7.597345 6.570184 6.130795 31 C 14.277590 13.508672 11.258742 10.247888 9.829943 32 H 1.080213 3.136533 4.463221 4.873029 5.426491 33 H 3.150503 1.079563 2.876452 4.063522 4.430817 34 H 5.115685 5.456978 4.160556 2.759297 2.219280 35 H 7.404676 6.933270 6.349494 5.375716 3.807096 36 H 5.950307 4.890338 2.756749 2.177707 2.211852 37 H 9.280719 9.331925 7.031404 5.735404 5.865083 38 H 11.217492 10.981431 8.580657 7.388329 7.382913 39 H 13.427811 12.997900 10.609367 9.477107 9.302801 40 H 12.372928 11.386689 9.318684 8.419655 7.841552 41 H 9.908139 8.997564 6.901871 5.948619 5.402224 42 H 4.145740 2.666378 1.086333 2.176649 2.907517 43 H 3.904298 3.175112 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639520 3.734481 4.059053 3.642747 2.644890 22 C 3.100378 4.137624 4.645975 4.582743 3.860397 23 C 4.748867 5.594375 6.315845 6.620386 6.126061 24 C 4.818068 5.539050 5.952740 6.136322 5.728112 25 C 6.054321 6.589540 6.809333 7.017337 6.771124 26 C 7.169465 7.705126 8.034749 8.338911 8.098542 27 C 8.358095 8.781994 8.976333 9.282936 9.144509 28 C 8.590115 8.895960 8.862603 9.090493 9.059086 29 C 7.693928 7.959101 7.776918 7.902426 7.901689 30 C 6.385732 6.755830 6.674176 6.776272 6.670660 31 C 9.946709 10.176277 10.057353 10.289234 10.331936 32 H 5.571625 6.224302 6.926045 6.563641 5.725620 33 H 5.521555 6.133470 6.029404 4.941110 3.929298 34 H 1.082038 2.111832 3.397737 3.856981 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478729 4.387723 4.375365 3.699583 2.711156 37 H 5.577780 6.368252 7.177157 7.587421 7.136475 38 H 7.268675 7.894760 8.405319 8.762425 8.441841 39 H 9.242510 9.676351 9.941853 10.298916 10.152375 40 H 8.154108 8.316176 7.947358 7.997511 8.091979 41 H 5.794792 6.125717 5.889449 5.866680 5.780954 42 H 4.305707 5.247928 5.271402 4.269423 2.964863 43 H 4.680007 5.878804 6.294716 5.551957 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093612 4.721440 3.029356 2.508523 1.400482 27 C 7.279007 5.973964 4.410655 3.779734 2.421918 28 C 7.450537 6.309413 5.210182 4.270647 2.794868 29 C 6.490749 5.521080 4.950605 3.765181 2.421881 30 C 5.131189 4.136213 3.768395 2.486044 1.399935 31 C 8.828702 7.727473 6.621501 5.706019 4.230254 32 H 6.302771 7.324386 9.050047 9.460069 10.887573 33 H 5.009484 6.461459 8.796818 8.608589 9.784764 34 H 2.960625 3.076412 4.312611 4.685137 6.013835 35 H 4.893735 5.287787 6.708853 6.258301 6.924061 36 H 1.085133 2.128776 4.479197 3.910620 4.947726 37 H 4.931998 3.482963 1.080081 2.211013 2.943519 38 H 6.288637 4.840920 2.738262 2.738074 2.162428 39 H 8.220258 6.865739 5.072240 4.653622 3.404636 40 H 6.951530 6.156799 5.889985 4.632703 3.404676 41 H 4.481556 3.742407 4.034335 2.678142 2.147181 42 H 2.758272 4.153796 6.487365 6.216869 7.367780 43 H 3.078045 4.113089 6.091164 6.147138 7.433741 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918120 13.235191 13.610281 12.727642 11.354141 33 H 11.055602 12.180027 12.174859 11.039742 9.791877 34 H 6.984660 8.246266 8.652093 7.900080 6.573218 35 H 8.102949 8.923421 8.717421 7.641539 6.671438 36 H 6.251253 7.320113 7.320553 6.249409 4.962102 37 H 2.923496 4.253714 5.283558 5.303815 4.304213 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871190 3.392692 2.145006 1.083332 42 H 8.610083 9.730556 9.775253 8.706404 7.439633 43 H 8.502350 9.727580 10.008317 9.124565 7.809116 31 32 33 34 35 31 C 0.000000 32 H 15.019097 0.000000 33 H 13.463564 4.165985 0.000000 34 H 10.040080 5.510439 6.080524 0.000000 35 H 9.822317 7.950805 7.025789 4.190722 0.000000 36 H 8.638303 6.873439 4.873709 3.970079 5.143687 37 H 6.623483 9.745322 9.774920 5.015286 7.510493 38 H 4.583316 11.782589 11.261580 6.924072 8.544022 39 H 2.675138 14.051051 13.152248 9.050254 9.876301 40 H 2.676101 13.192917 11.226360 8.483452 7.734992 41 H 4.596810 10.721489 8.920090 6.136685 5.917839 42 H 11.083028 5.194896 2.573191 4.782275 6.256887 43 H 11.371374 4.811156 3.529803 4.757744 7.318239 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589676 2.280463 0.000000 39 H 8.309997 4.707676 2.454497 0.000000 40 H 6.579915 6.321485 4.956013 4.302101 0.000000 41 H 4.182883 4.775456 4.295504 4.955130 2.476302 42 H 2.492785 7.493912 8.823877 10.686081 8.984351 43 H 3.219979 6.969506 8.507384 10.579524 9.580621 41 42 43 41 H 0.000000 42 H 6.645210 0.000000 43 H 7.209385 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251286 0.0642730 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1503790070 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1162532409 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000004 0.000007 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1806 1313. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2075 707. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001682 -0.000000320 0.000000116 2 9 -0.000000209 -0.000002605 -0.000000223 3 9 -0.000001302 0.000001127 -0.000000071 4 8 0.000001530 0.000000558 0.000000202 5 1 0.000001749 0.000000638 0.000000184 6 7 0.000000409 0.000001868 0.000000185 7 7 0.000001347 0.000001303 0.000000233 8 7 0.000000596 0.000001825 0.000000150 9 7 -0.000000024 -0.000000003 -0.000000002 10 7 -0.000001758 -0.000001417 -0.000000278 11 6 0.000001250 0.000001392 0.000000190 12 6 0.000000012 0.000002107 0.000000149 13 6 0.000000383 0.000001851 0.000000199 14 6 0.000000656 0.000001048 0.000000124 15 6 -0.000000307 -0.000000127 -0.000000012 16 6 0.000000137 -0.000000915 -0.000000070 17 6 -0.000000338 -0.000001614 -0.000000127 18 6 -0.000001509 -0.000001468 -0.000000222 19 6 -0.000001977 -0.000000495 -0.000000212 20 6 -0.000001210 0.000000195 -0.000000044 21 6 0.000000031 0.000000632 0.000000033 22 6 0.000000497 0.000000162 0.000000086 23 6 0.000001434 -0.000000702 0.000000079 24 6 0.000000536 -0.000000395 -0.000000014 25 6 0.000000016 -0.000000662 -0.000000038 26 6 0.000000545 -0.000000975 -0.000000024 27 6 0.000000097 -0.000001197 -0.000000091 28 6 -0.000000889 -0.000001046 -0.000000176 29 6 -0.000001440 -0.000000708 -0.000000174 30 6 -0.000000965 -0.000000519 -0.000000126 31 6 -0.000001416 -0.000001220 -0.000000158 32 1 0.000001752 0.000001063 0.000000236 33 1 -0.000000673 0.000002496 0.000000115 34 1 0.000000914 -0.000001076 -0.000000004 35 1 -0.000001973 -0.000002079 -0.000000336 36 1 -0.000000532 0.000001146 0.000000023 37 1 0.000002004 -0.000001079 0.000000100 38 1 0.000001349 -0.000001070 0.000000043 39 1 0.000000524 -0.000001427 -0.000000053 40 1 -0.000002230 -0.000000608 -0.000000237 41 1 -0.000001397 -0.000000266 -0.000000141 42 1 -0.000000287 0.000002195 0.000000133 43 1 0.000000988 0.000002389 0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002605 RMS 0.000001007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000026 Search for a local minimum. Step number 149 out of a maximum of 246 All quantities 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= -2.05D-11 DEPred=-3.71D-11 R= 5.51D-01 Trust test= 5.51D-01 RLast= 5.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.20975265D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80526 0.19474 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 3.29289 0.00000 -0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 -0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 -0.00000 0.00000 0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 0.00000 2.60039 R7 2.56015 -0.00000 -0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 -0.00000 0.00000 0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 -0.00000 -0.00000 0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 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0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 0.00000 0.00000 0.00088 D110 3.14142 0.00000 -0.00000 0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 0.00000 0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.896703D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702846 5.253441 7.299976 2 9 0 -1.095078 8.018708 3.886589 3 9 0 3.921123 9.708294 4.018124 4 8 0 3.114608 5.637903 4.848987 5 1 0 3.291259 5.419319 3.912301 6 7 0 5.239023 7.464281 0.932086 7 7 0 4.373497 6.037481 2.444583 8 7 0 4.968091 7.082803 3.068163 9 7 0 2.058781 7.509280 8.470584 10 7 0 -0.511646 9.399490 15.388720 11 6 0 4.559909 6.315734 1.166706 12 6 0 5.473106 7.920356 2.151355 13 6 0 4.956313 7.167531 4.518571 14 6 0 3.554942 6.926156 5.049156 15 6 0 2.442621 8.032167 4.944374 16 6 0 1.083250 7.559936 4.602616 17 6 0 0.139080 8.436340 4.210708 18 6 0 0.379410 9.855946 4.369401 19 6 0 1.668165 10.259552 4.336068 20 6 0 2.682272 9.397530 4.456947 21 6 0 3.103856 7.548848 6.300877 22 6 0 2.322998 6.880695 7.361965 23 6 0 1.047548 5.474349 8.868856 24 6 0 1.335543 6.724882 9.341059 25 6 0 0.939868 7.282838 10.648896 26 6 0 0.403816 6.470891 11.656240 27 6 0 0.026632 7.010276 12.875417 28 6 0 0.187910 8.381321 13.106371 29 6 0 0.728953 9.202097 12.110905 30 6 0 1.100561 8.651695 10.894310 31 6 0 -0.198964 8.944584 14.368670 32 1 0 4.193108 5.666418 0.385229 33 1 0 5.989600 8.831748 2.412229 34 1 0 0.852072 6.506181 4.686064 35 1 0 -0.453373 10.488361 4.671759 36 1 0 3.744843 8.323871 6.708294 37 1 0 0.485832 4.683666 9.344114 38 1 0 0.287379 5.404426 11.498557 39 1 0 -0.386190 6.374530 13.650246 40 1 0 0.854461 10.263521 12.292081 41 1 0 1.520047 9.280997 10.118670 42 1 0 5.344796 8.140597 4.805522 43 1 0 5.602131 6.386959 4.928652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208290 0.000000 3 F 5.961293 5.294740 0.000000 4 O 2.854510 4.931115 4.231889 0.000000 5 H 3.745253 5.098768 4.336269 0.977940 0.000000 6 N 7.611990 7.011227 4.036841 4.815694 4.105768 7 N 5.596600 5.992491 4.019395 2.743287 1.925501 8 N 5.649481 6.189326 2.981907 2.948639 2.508288 9 N 2.566286 5.587428 5.303619 4.211032 5.163805 10 N 9.355292 11.599395 12.208000 11.763725 12.728396 11 C 6.848962 6.502058 4.477510 4.013421 3.154572 12 C 6.916328 6.794244 3.014996 4.248450 3.757202 13 C 4.688816 6.143552 2.788825 2.416777 2.489219 14 C 3.360719 4.916088 2.989549 1.376066 1.905918 15 C 3.717183 3.692479 2.419361 2.488607 2.934679 16 C 3.602717 2.338434 3.607021 2.807369 3.151838 17 C 4.703167 1.342615 3.994847 4.134297 4.373522 18 C 5.614517 2.404717 3.562152 5.050069 5.326487 19 C 5.817826 3.585934 2.341109 4.869797 5.122682 20 C 5.120114 4.061383 1.350515 3.804656 4.061239 21 C 2.868783 4.866272 3.246859 2.399960 3.205512 22 C 1.742523 5.005651 4.661608 2.913114 3.869539 23 C 1.714526 5.990625 7.050767 4.523144 5.441021 24 C 2.542846 6.110085 6.627187 4.952303 5.916142 25 C 3.989468 7.100092 7.664063 6.408920 7.374514 26 C 4.706028 8.062871 9.010718 7.374344 8.331370 27 C 6.081259 9.114505 10.044800 8.708765 9.670905 28 C 6.767044 9.315681 9.914332 9.180212 10.145697 29 C 6.299634 8.506871 8.714314 8.433876 9.385730 30 C 4.982982 7.370865 7.506924 7.048777 7.999742 31 C 8.198039 10.560979 11.166564 10.608405 11.573452 32 H 7.361093 6.764444 5.441385 4.592289 3.648921 33 H 7.420957 7.281994 2.761491 4.940042 4.601730 34 H 3.020878 2.591967 4.485392 2.428892 2.780218 35 H 6.241890 2.669731 4.491319 6.024021 6.347773 36 H 3.734619 5.610702 3.030630 3.326956 4.057060 37 H 2.446276 6.588350 8.087909 5.294072 6.157613 38 H 4.433332 8.166254 9.363987 7.229420 8.159339 39 H 6.778409 9.926471 11.065473 9.500545 10.452924 40 H 7.123326 8.915839 8.841440 9.050097 9.981232 41 H 4.919315 6.875397 6.569963 6.601842 7.521221 42 H 5.274635 6.506248 2.259317 3.352478 3.524232 43 H 4.702389 6.971449 3.832247 2.599078 2.703595 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181987 6.620935 6.150782 0.000000 10 N 15.678313 14.237921 13.681765 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410903 12 C 1.322655 2.200078 1.340549 7.194390 14.602498 13 C 3.609829 2.432717 1.452929 4.912320 12.370948 14 C 4.480621 2.871162 2.438413 3.779511 11.382492 15 C 4.923496 3.735774 3.286254 3.585373 10.939910 16 C 5.545484 4.219087 4.204069 3.989412 11.057473 17 C 6.140332 5.177258 5.143619 4.763532 11.238285 18 C 6.414907 5.851352 5.517204 5.014661 11.064706 19 C 5.670244 5.359330 4.752771 4.981044 11.298336 20 C 4.764354 4.266120 3.537181 4.479231 11.388801 21 C 5.778409 4.332115 3.760720 2.408604 9.954176 22 C 7.084287 5.394089 5.047187 1.301525 8.877406 23 C 9.193509 7.256054 7.183719 2.306980 7.768298 24 C 9.300252 7.567236 7.257599 1.376982 6.865847 25 C 10.626950 8.980616 8.586857 2.459327 5.390087 26 C 11.805656 10.039961 9.744850 3.737053 4.831788 27 C 13.039107 11.342128 10.982055 4.876596 3.509242 28 C 13.212416 11.691298 11.193834 5.074558 2.595220 29 C 12.178946 10.804409 10.209450 4.229185 3.510289 30 C 10.852775 9.431018 8.869487 2.845654 4.833025 31 C 14.570682 13.097423 12.564479 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562971 16.160919 33 H 2.150385 3.228120 2.128975 7.341929 14.525076 34 H 5.852833 4.200517 4.460012 4.096943 11.170399 35 H 7.452085 6.933203 6.600122 5.442142 10.772293 36 H 6.027939 4.878730 4.035733 2.571387 9.727511 37 H 10.054196 8.034318 8.076761 3.349824 7.731186 38 H 11.849561 9.953470 9.787623 4.091075 5.633147 39 H 13.949271 12.179289 11.880675 5.839044 3.491192 40 H 12.494384 11.279018 10.588654 4.862106 3.493132 41 H 10.075940 8.806485 8.150504 2.478992 5.649358 42 H 3.933459 3.307650 2.068635 4.962775 12.160872 43 H 4.155119 2.793255 2.085096 5.134220 12.484656 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056598 3.614558 1.517768 0.000000 15 C 4.658308 4.122778 2.692128 1.572100 0.000000 16 C 5.043875 5.040776 3.893798 2.590432 1.479085 17 C 5.771191 5.740994 4.991031 3.827762 2.451106 18 C 6.345623 5.883194 5.310166 4.373756 2.813112 19 C 5.827585 4.972161 4.517280 3.896146 2.435377 20 C 4.883510 3.909802 3.185585 2.686997 1.469433 21 C 5.477260 4.792692 2.598772 1.469024 1.584592 22 C 6.610914 6.176935 3.886066 2.620847 2.680474 23 C 8.506922 8.407933 6.088537 4.794255 4.887762 24 C 8.796817 8.380956 6.046677 4.835978 4.718628 25 C 10.195682 9.652196 7.329803 6.190552 5.946540 26 C 11.283949 10.869291 8.494518 7.334195 7.186337 27 C 12.574853 12.062249 9.703781 8.585245 8.353605 28 C 12.881640 12.172024 9.897538 8.852860 8.474894 29 C 11.949176 11.105966 8.924884 7.939422 7.460868 30 C 10.585372 9.802718 7.597343 6.570183 6.130797 31 C 14.277590 13.508671 11.258740 10.247888 9.829945 32 H 1.080213 3.136533 4.463221 4.873029 5.426489 33 H 3.150503 1.079563 2.876452 4.063522 4.430818 34 H 5.115683 5.456977 4.160556 2.759297 2.219280 35 H 7.404674 6.933270 6.349494 5.375716 3.807096 36 H 5.950306 4.890338 2.756749 2.177707 2.211851 37 H 9.280720 9.331926 7.031404 5.735405 5.865083 38 H 11.217493 10.981433 8.580658 7.388330 7.382913 39 H 13.427811 12.997900 10.609367 9.477107 9.302802 40 H 12.372928 11.386687 9.318680 8.419654 7.841555 41 H 9.908139 8.997563 6.901867 5.948618 5.402227 42 H 4.145740 2.666378 1.086333 2.176649 2.907518 43 H 3.904298 3.175112 1.092950 2.120433 3.562228 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336453 0.000000 21 C 2.639520 3.734481 4.059053 3.642747 2.644889 22 C 3.100379 4.137625 4.645975 4.582743 3.860397 23 C 4.748868 5.594376 6.315845 6.620385 6.126060 24 C 4.818071 5.539053 5.952741 6.136323 5.728113 25 C 6.054325 6.589544 6.809336 7.017339 6.771125 26 C 7.169467 7.705129 8.034750 8.338911 8.098543 27 C 8.358099 8.781998 8.976336 9.282937 9.144509 28 C 8.590120 8.895967 8.862609 9.090496 9.059087 29 C 7.693934 7.959110 7.776926 7.902431 7.901691 30 C 6.385738 6.755839 6.674183 6.776276 6.670662 31 C 9.946715 10.176284 10.057359 10.289237 10.331937 32 H 5.571623 6.224300 6.926043 6.563639 5.725619 33 H 5.521555 6.133470 6.029406 4.941112 3.929300 34 H 1.082038 2.111832 3.397736 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478729 4.387723 4.375364 3.699582 2.711155 37 H 5.577781 6.368253 7.177156 7.587420 7.136474 38 H 7.268675 7.894760 8.405318 8.762424 8.441840 39 H 9.242513 9.676354 9.941855 10.298916 10.152375 40 H 8.154115 8.316186 7.947368 7.997517 8.091981 41 H 5.794800 6.125727 5.889458 5.866685 5.780956 42 H 4.305708 5.247928 5.271402 4.269423 2.964864 43 H 4.680007 5.878804 6.294716 5.551957 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093612 4.721440 3.029356 2.508523 1.400482 27 C 7.279007 5.973964 4.410655 3.779734 2.421918 28 C 7.450537 6.309413 5.210183 4.270647 2.794868 29 C 6.490748 5.521079 4.950605 3.765182 2.421881 30 C 5.131188 4.136213 3.768395 2.486044 1.399935 31 C 8.828702 7.727473 6.621501 5.706020 4.230254 32 H 6.302770 7.324386 9.050048 9.460070 10.887574 33 H 5.009484 6.461459 8.796819 8.608589 9.784763 34 H 2.960626 3.076414 4.312613 4.685141 6.013840 35 H 4.893735 5.287787 6.708853 6.258303 6.924065 36 H 1.085133 2.128776 4.479196 3.910619 4.947725 37 H 4.931998 3.482963 1.080081 2.211014 2.943519 38 H 6.288638 4.840921 2.738262 2.738074 2.162428 39 H 8.220259 6.865739 5.072240 4.653622 3.404637 40 H 6.951529 6.156798 5.889985 4.632703 3.404676 41 H 4.481555 3.742407 4.034335 2.678142 2.147181 42 H 2.758273 4.153796 6.487365 6.216869 7.367779 43 H 3.078046 4.113089 6.091165 6.147138 7.433740 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918120 13.235192 13.610282 12.727642 11.354141 33 H 11.055603 12.180027 12.174858 11.039740 9.791875 34 H 6.984663 8.246270 8.652100 7.900087 6.573225 35 H 8.102951 8.923424 8.717428 7.641548 6.671446 36 H 6.251253 7.320112 7.320551 6.249406 4.962099 37 H 2.923496 4.253715 5.283559 5.303816 4.304213 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392692 2.145006 1.083332 42 H 8.610083 9.730555 9.775250 8.706400 7.439630 43 H 8.502350 9.727579 10.008315 9.124561 7.809113 31 32 33 34 35 31 C 0.000000 32 H 15.019098 0.000000 33 H 13.463563 4.165985 0.000000 34 H 10.040086 5.510436 6.080525 0.000000 35 H 9.822324 7.950802 7.025791 4.190722 0.000000 36 H 8.638302 6.873438 4.873709 3.970080 5.143686 37 H 6.623483 9.745323 9.774920 5.015288 7.510492 38 H 4.583316 11.782590 11.261581 6.924074 8.544020 39 H 2.675138 14.051052 13.152248 9.050258 9.876302 40 H 2.676101 13.192917 11.226357 8.483461 7.735005 41 H 4.596811 10.721489 8.920087 6.136693 5.917851 42 H 11.083026 5.194896 2.573191 4.782275 6.256888 43 H 11.371371 4.811156 3.529803 4.757743 7.318239 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589677 2.280462 0.000000 39 H 8.309997 4.707676 2.454497 0.000000 40 H 6.579911 6.321486 4.956013 4.302101 0.000000 41 H 4.182879 4.775457 4.295504 4.955130 2.476302 42 H 2.492785 7.493912 8.823878 10.686081 8.984347 43 H 3.219980 6.969507 8.507386 10.579524 9.580615 41 42 43 41 H 0.000000 42 H 6.645206 0.000000 43 H 7.209380 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251285 0.0642730 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1502813211 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1161555566 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2523 1778. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2487 1681. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 2 cycles NFock= 2 Conv=0.56D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001721 -0.000000342 0.000000123 2 9 -0.000000218 -0.000002598 -0.000000186 3 9 -0.000001266 0.000001124 -0.000000132 4 8 0.000001514 0.000000570 0.000000194 5 1 0.000001745 0.000000619 0.000000172 6 7 0.000000387 0.000001888 0.000000193 7 7 0.000001379 0.000001304 0.000000222 8 7 0.000000611 0.000001832 0.000000167 9 7 -0.000000074 0.000000005 -0.000000010 10 7 -0.000001792 -0.000001426 -0.000000317 11 6 0.000001211 0.000001365 0.000000192 12 6 0.000000012 0.000002120 0.000000159 13 6 0.000000418 0.000001867 0.000000188 14 6 0.000000615 0.000000996 0.000000134 15 6 -0.000000263 -0.000000105 -0.000000024 16 6 0.000000127 -0.000000922 -0.000000074 17 6 -0.000000351 -0.000001603 -0.000000129 18 6 -0.000001520 -0.000001481 -0.000000230 19 6 -0.000001965 -0.000000454 -0.000000218 20 6 -0.000001248 0.000000179 0.000000002 21 6 0.000000063 0.000000635 -0.000000005 22 6 0.000000495 0.000000176 0.000000128 23 6 0.000001445 -0.000000705 0.000000096 24 6 0.000000550 -0.000000391 -0.000000033 25 6 0.000000028 -0.000000673 -0.000000022 26 6 0.000000620 -0.000000979 -0.000000024 27 6 0.000000138 -0.000001256 -0.000000084 28 6 -0.000000897 -0.000001063 -0.000000220 29 6 -0.000001479 -0.000000667 -0.000000249 30 6 -0.000001014 -0.000000522 -0.000000146 31 6 -0.000001414 -0.000001177 -0.000000051 32 1 0.000001747 0.000001061 0.000000231 33 1 -0.000000676 0.000002497 0.000000117 34 1 0.000000914 -0.000001086 0.000000009 35 1 -0.000001970 -0.000002088 -0.000000329 36 1 -0.000000519 0.000001150 0.000000037 37 1 0.000002001 -0.000001075 0.000000099 38 1 0.000001392 -0.000001075 0.000000062 39 1 0.000000557 -0.000001432 -0.000000029 40 1 -0.000002283 -0.000000593 -0.000000247 41 1 -0.000001438 -0.000000260 -0.000000149 42 1 -0.000000285 0.000002193 0.000000131 43 1 0.000000984 0.000002391 0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002598 RMS 0.000001011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000057 Search for a local minimum. Step number 150 out of a maximum of 246 All quantities 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= 7.28D-12 DEPred=-1.90D-12 R=-3.84D+00 Trust test=-3.84D+00 RLast= 1.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-8.55991480D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846818D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56015 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 -0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79506 -0.00000 0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 -0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 -0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79148 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 -0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 -0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86584 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94978 -0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 -0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 -0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 0.00000 0.00000 -0.00000 -0.00000 1.90510 A18 1.96091 0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 0.00000 0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00703 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 -0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 0.00000 0.00000 -0.00000 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2.10217 A63 2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 A64 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A65 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A66 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A67 2.09649 -0.00000 0.00000 0.00000 0.00000 2.09649 A68 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A69 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 -0.00000 0.00000 -0.00000 -0.00000 2.08892 A71 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A72 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A73 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A74 2.07937 0.00000 0.00000 -0.00000 -0.00000 2.07937 A75 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A76 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A77 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D1 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D2 3.13356 -0.00000 0.00000 -0.00001 -0.00001 3.13355 D3 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00838 D4 3.12251 -0.00000 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-2.58419 D41 2.44758 -0.00000 0.00000 0.00001 0.00001 2.44759 D42 -0.10266 -0.00000 0.00000 0.00001 0.00001 -0.10265 D43 0.07934 0.00000 0.00000 -0.00001 -0.00001 0.07933 D44 2.67346 0.00000 0.00000 -0.00000 -0.00000 2.67345 D45 -2.39485 0.00000 0.00000 -0.00001 -0.00001 -2.39486 D46 0.19927 0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89189 -0.00000 0.00000 -0.00000 -0.00000 -2.89189 D48 0.26652 0.00000 0.00000 -0.00000 -0.00000 0.26651 D49 -0.27040 -0.00000 0.00000 -0.00000 -0.00000 -0.27040 D50 2.88801 0.00000 0.00000 0.00000 0.00000 2.88801 D51 2.28730 -0.00000 0.00000 -0.00000 -0.00000 2.28729 D52 -0.83748 -0.00000 0.00000 0.00000 0.00000 -0.83748 D53 0.05085 0.00000 0.00000 0.00000 0.00000 0.05086 D54 3.08344 0.00000 0.00000 0.00000 0.00000 3.08344 D55 -2.52205 0.00000 0.00000 0.00000 0.00000 -2.52205 D56 0.51054 0.00000 0.00000 -0.00000 -0.00000 0.51054 D57 1.21008 0.00000 0.00000 0.00001 0.00001 1.21009 D58 -2.04052 0.00000 0.00000 0.00000 0.00000 -2.04052 D59 -0.22674 0.00000 0.00000 0.00000 0.00000 -0.22674 D60 -2.56738 0.00000 0.00000 0.00000 0.00000 -2.56738 D61 2.28238 0.00000 0.00000 -0.00000 -0.00000 2.28238 D62 -0.05827 0.00000 0.00000 0.00000 0.00000 -0.05827 D63 3.13134 0.00000 0.00000 0.00000 0.00000 3.13135 D64 -0.20466 0.00000 0.00000 0.00000 0.00000 -0.20466 D65 -0.02725 0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 -0.00000 0.00000 -0.00000 -0.00000 -2.84012 D68 0.47926 -0.00000 0.00000 -0.00000 -0.00000 0.47926 D69 0.49219 0.00000 0.00000 -0.00000 -0.00000 0.49219 D70 -2.47161 0.00000 0.00000 -0.00000 -0.00000 -2.47161 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 0.00000 0.00000 0.00000 2.69418 D73 2.77576 0.00000 0.00000 -0.00000 -0.00000 2.77576 D74 -0.25339 0.00000 0.00000 0.00000 0.00000 -0.25339 D75 -0.06649 0.00000 0.00000 0.00006 0.00006 -0.06643 D76 3.05891 0.00000 0.00000 0.00005 0.00005 3.05896 D77 1.26683 0.00000 0.00000 0.00005 0.00005 1.26688 D78 -1.89096 0.00000 0.00000 0.00005 0.00005 -1.89092 D79 -2.68234 0.00000 0.00000 0.00005 0.00005 -2.68229 D80 0.44305 0.00000 0.00000 0.00005 0.00005 0.44310 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13973 D83 -3.12163 0.00000 0.00000 0.00001 0.00001 -3.12163 D84 0.00998 -0.00000 0.00000 0.00000 0.00000 0.00999 D85 -2.95347 0.00000 0.00000 0.00004 0.00004 -2.95342 D86 0.18853 0.00000 0.00000 0.00005 0.00005 0.18857 D87 0.19852 0.00000 0.00000 0.00005 0.00005 0.19857 D88 -2.94267 0.00000 0.00000 0.00005 0.00005 -2.94262 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13238 D90 0.02164 0.00000 0.00000 0.00001 0.00001 0.02164 D91 0.00881 -0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12036 0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12460 0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-4.400273D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702915 5.253410 7.299996 2 9 0 -1.095077 8.018783 3.886699 3 9 0 3.921156 9.708283 4.018127 4 8 0 3.114595 5.637898 4.848969 5 1 0 3.291238 5.419317 3.912280 6 7 0 5.238980 7.464274 0.932056 7 7 0 4.373468 6.037469 2.444557 8 7 0 4.968076 7.082784 3.068135 9 7 0 2.058802 7.509270 8.470581 10 7 0 -0.511756 9.399515 15.388661 11 6 0 4.559864 6.315728 1.166679 12 6 0 5.473082 7.920340 2.151325 13 6 0 4.956318 7.167502 4.518544 14 6 0 3.554952 6.926141 5.049147 15 6 0 2.442647 8.032173 4.944397 16 6 0 1.083261 7.559967 4.602666 17 6 0 0.139096 8.436391 4.210790 18 6 0 0.379454 9.855991 4.369491 19 6 0 1.668215 10.259577 4.336131 20 6 0 2.682311 9.397536 4.456978 21 6 0 3.103898 7.548826 6.300883 22 6 0 2.323039 6.880676 7.361971 23 6 0 1.047604 5.474324 8.868870 24 6 0 1.335571 6.724868 9.341059 25 6 0 0.939872 7.282833 10.648886 26 6 0 0.403876 6.470878 11.656252 27 6 0 0.026663 7.010270 12.875418 28 6 0 0.187856 8.381331 13.106335 29 6 0 0.728844 9.202116 12.110845 30 6 0 1.100481 8.651705 10.894264 31 6 0 -0.199048 8.944602 14.368621 32 1 0 4.193049 5.666418 0.385203 33 1 0 5.989583 8.831728 2.412198 34 1 0 0.852068 6.506215 4.686113 35 1 0 -0.453311 10.488418 4.671873 36 1 0 3.744906 8.323832 6.708299 37 1 0 0.485894 4.683639 9.344132 38 1 0 0.287508 5.404401 11.498598 39 1 0 -0.386114 6.374518 13.650265 40 1 0 0.854286 10.263552 12.291995 41 1 0 1.519925 9.281014 10.118606 42 1 0 5.344817 8.140562 4.805496 43 1 0 5.602133 6.386920 4.928610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208325 0.000000 3 F 5.961304 5.294740 0.000000 4 O 2.854506 4.931118 4.231888 0.000000 5 H 3.745252 5.098787 4.336269 0.977940 0.000000 6 N 7.611986 7.011253 4.036839 4.815690 4.105762 7 N 5.596596 5.992526 4.019401 2.743285 1.925499 8 N 5.649472 6.189343 2.981908 2.948637 2.508285 9 N 2.566286 5.587355 5.303618 4.211034 5.163807 10 N 9.355290 11.599217 12.207993 11.763728 12.728395 11 C 6.848961 6.502096 4.477514 4.013418 3.154567 12 C 6.916321 6.794257 3.014990 4.248446 3.757197 13 C 4.688801 6.143557 2.788825 2.416778 2.489217 14 C 3.360714 4.916088 2.989552 1.376066 1.905919 15 C 3.717200 3.692479 2.419361 2.488609 2.934687 16 C 3.602744 2.338435 3.607021 2.807372 3.151853 17 C 4.703200 1.342615 3.994847 4.134299 4.373538 18 C 5.614550 2.404717 3.562152 5.050070 5.326500 19 C 5.817853 3.585935 2.341110 4.869799 5.122691 20 C 5.120132 4.061383 1.350515 3.804656 4.061245 21 C 2.868783 4.866266 3.246866 2.399961 3.205515 22 C 1.742523 5.005629 4.661613 2.913115 3.869541 23 C 1.714526 5.990608 7.050774 4.523141 5.441020 24 C 2.542846 6.110018 6.627188 4.952303 5.916142 25 C 3.989467 7.099987 7.664060 6.408920 7.374514 26 C 4.706027 8.062805 9.010716 7.374344 8.331370 27 C 6.081258 9.114410 10.044797 8.708766 9.670905 28 C 6.767043 9.315528 9.914326 9.180214 10.145696 29 C 6.299632 8.506677 8.714307 8.433878 9.385728 30 C 4.982980 7.370687 7.506918 7.048778 7.999740 31 C 8.198038 10.560810 11.166558 10.608407 11.573452 32 H 7.361094 6.764493 5.441391 4.592285 3.648917 33 H 7.420947 7.281994 2.761476 4.940037 4.601724 34 H 3.020902 2.591968 4.485393 2.428895 2.780236 35 H 6.241926 2.669730 4.491320 6.024024 6.347787 36 H 3.734612 5.610697 3.030642 3.326957 4.057061 37 H 2.446277 6.588341 8.087917 5.294069 6.157612 38 H 4.433332 8.166244 9.363986 7.229419 8.159340 39 H 6.778409 9.926402 11.065470 9.500546 10.452926 40 H 7.123324 8.915605 8.841431 9.050100 9.981230 41 H 4.919312 6.875182 6.569955 6.601843 7.521218 42 H 5.274621 6.506248 2.259316 3.352478 3.524230 43 H 4.702363 6.971455 3.832247 2.599081 2.703594 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181987 6.620939 6.150788 0.000000 10 N 15.678315 14.237928 13.681783 7.618440 0.000000 11 C 1.354771 1.321040 2.090585 7.811968 15.410901 12 C 1.322655 2.200078 1.340549 7.194393 14.602511 13 C 3.609829 2.432717 1.452929 4.912332 12.370981 14 C 4.480621 2.871166 2.438414 3.779513 11.382498 15 C 4.923501 3.735788 3.286258 3.585351 10.939871 16 C 5.545497 4.219111 4.204079 3.989363 11.057382 17 C 6.140352 5.177288 5.143633 4.763470 11.238150 18 C 6.414925 5.851378 5.517215 5.014604 11.064572 19 C 5.670256 5.359351 4.752779 4.981007 11.298248 20 C 4.764361 4.266134 3.537186 4.479211 11.388756 21 C 5.778410 4.332119 3.760720 2.408606 9.954181 22 C 7.084286 5.394091 5.047188 1.301525 8.877407 23 C 9.193505 7.256052 7.183716 2.306981 7.768295 24 C 9.300250 7.567237 7.257601 1.376982 6.865846 25 C 10.626948 8.980619 8.586864 2.459327 5.390087 26 C 11.805653 10.039961 9.744850 3.737049 4.831788 27 C 13.039105 11.342130 10.982059 4.876595 3.509242 28 C 13.212415 11.691302 11.193847 5.074559 2.595220 29 C 12.178947 10.804416 10.209470 4.229189 3.510289 30 C 10.852776 9.431024 8.869504 2.845659 4.833026 31 C 14.570683 13.097428 12.564495 6.476492 1.159833 32 H 2.150652 2.100278 3.131275 8.562970 16.160908 33 H 2.150385 3.228120 2.128975 7.341931 14.525096 34 H 5.852847 4.200542 4.460024 4.096892 11.170306 35 H 7.452104 6.933230 6.600133 5.442078 10.772125 36 H 6.027941 4.878733 4.035733 2.571400 9.727536 37 H 10.054192 8.034315 8.076757 3.349824 7.731179 38 H 11.849555 9.953466 9.787614 4.091068 5.633147 39 H 13.949268 12.179290 11.880676 5.839041 3.491191 40 H 12.494387 11.279027 10.588680 4.862112 3.493133 41 H 10.075942 8.806493 8.150528 2.479002 5.649359 42 H 3.933459 3.307651 2.068636 4.962789 12.160913 43 H 4.155119 2.793251 2.085096 5.134240 12.484712 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056600 3.614557 1.517768 0.000000 15 C 4.658320 4.122777 2.692127 1.572101 0.000000 16 C 5.043898 5.040781 3.893800 2.590432 1.479084 17 C 5.771223 5.741003 4.991034 3.827763 2.451106 18 C 6.345651 5.883200 5.310167 4.373756 2.813112 19 C 5.827607 4.972164 4.517281 3.896147 2.435377 20 C 4.883524 3.909801 3.185585 2.686998 1.469433 21 C 5.477264 4.792691 2.598769 1.469024 1.584592 22 C 6.610916 6.176934 3.886066 2.620847 2.680470 23 C 8.506919 8.407928 6.088533 4.794252 4.887762 24 C 8.796815 8.380956 6.046684 4.835977 4.718612 25 C 10.195680 9.652199 7.329818 6.190554 5.946514 26 C 11.283947 10.869288 8.494521 7.334193 7.186322 27 C 12.574851 12.062250 9.703791 8.585245 8.353583 28 C 12.881637 12.172033 9.897564 8.852864 8.474859 29 C 11.949173 11.105980 8.924922 7.939429 7.460822 30 C 10.585369 9.802730 7.597378 6.570190 6.130754 31 C 14.277588 13.508683 11.258771 10.247893 9.829908 32 H 1.080213 3.136533 4.463221 4.873032 5.426505 33 H 3.150503 1.079563 2.876452 4.063519 4.430810 34 H 5.115707 5.456984 4.160559 2.759297 2.219280 35 H 7.404704 6.933276 6.349494 5.375716 3.807096 36 H 5.950310 4.890338 2.756746 2.177707 2.211852 37 H 9.280716 9.331921 7.031399 5.735402 5.865086 38 H 11.217490 10.981422 8.580645 7.388322 7.382910 39 H 13.427810 12.997898 10.609370 9.477105 9.302787 40 H 12.372925 11.386707 9.318730 8.419665 7.841501 41 H 9.908135 8.997580 6.901915 5.948628 5.402171 42 H 4.145740 2.666378 1.086333 2.176649 2.907513 43 H 3.904295 3.175114 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448525 0.000000 19 C 2.775087 2.382839 1.350888 0.000000 20 C 2.440255 2.729899 2.349677 1.336454 0.000000 21 C 2.639515 3.734476 4.059050 3.642748 2.644892 22 C 3.100363 4.137608 4.645962 4.582737 3.860395 23 C 4.748860 5.594366 6.315841 6.620387 6.126063 24 C 4.818030 5.539000 5.952696 6.136296 5.728099 25 C 6.054266 6.589462 6.809260 7.017291 6.771100 26 C 7.169432 7.705079 8.034705 8.338883 8.098527 27 C 8.358049 8.781926 8.976268 9.282893 9.144487 28 C 8.590039 8.895849 8.862493 9.090421 9.059049 29 C 7.693830 7.958958 7.776773 7.902331 7.901640 30 C 6.385639 6.755697 6.674043 6.776185 6.670615 31 C 9.946628 10.176156 10.057232 10.289154 10.331895 32 H 5.571652 6.224340 6.926080 6.563667 5.725637 33 H 5.521552 6.133468 6.029400 4.941103 3.929290 34 H 1.082038 2.111833 3.397736 3.856982 3.429581 35 H 3.307818 2.185030 1.088529 2.160084 3.326909 36 H 3.478726 4.387719 4.375363 3.699586 2.711161 37 H 5.577778 6.368250 7.177160 7.587427 7.136480 38 H 7.268669 7.894753 8.405312 8.762421 8.441838 39 H 9.242477 9.676303 9.941807 10.298885 10.152359 40 H 8.153991 8.316001 7.947178 7.997391 8.091919 41 H 5.794676 6.125550 5.889278 5.866566 5.780895 42 H 4.305705 5.247926 5.271397 4.269418 2.964859 43 H 4.680009 5.878807 6.294716 5.551956 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864041 3.588689 2.539836 1.475911 0.000000 26 C 6.093609 4.721437 3.029357 2.508522 1.400482 27 C 7.279006 5.973962 4.410655 3.779733 2.421918 28 C 7.450540 6.309413 5.210180 4.270647 2.794868 29 C 6.490756 5.521082 4.950601 3.765181 2.421881 30 C 5.131196 4.136216 3.768391 2.486044 1.399935 31 C 8.828706 7.727474 6.621498 5.706019 4.230254 32 H 6.302775 7.324388 9.050046 9.460066 10.887568 33 H 5.009480 6.461456 8.796814 8.608589 9.784768 34 H 2.960618 3.076393 4.312596 4.685094 6.013776 35 H 4.893732 5.287773 6.708849 6.258250 6.923973 36 H 1.085133 2.128778 4.479197 3.910628 4.947739 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288629 4.840914 2.738267 2.738073 2.162428 39 H 8.220255 6.865736 5.072242 4.653622 3.404636 40 H 6.951540 6.156803 5.889980 4.632703 3.404677 41 H 4.481568 3.742412 4.034329 2.678142 2.147181 42 H 2.758270 4.153797 6.487363 6.216879 7.367798 43 H 3.078041 4.113089 6.091158 6.147151 7.433767 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399684 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435387 2.454557 3.720984 32 H 11.918118 13.235187 13.610273 12.727630 11.354130 33 H 11.055600 12.180029 12.174871 11.039762 9.791893 34 H 6.984623 8.246216 8.652016 7.899982 6.573125 35 H 8.102897 8.923341 8.717285 7.641359 6.671276 36 H 6.251253 7.320118 7.320572 6.249442 4.962135 37 H 2.923499 4.253714 5.283553 5.303807 4.304205 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407089 3.871833 40 H 3.871876 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610087 9.730568 9.775283 8.706448 7.439674 43 H 8.502358 9.727599 10.008359 9.124625 7.809171 31 32 33 34 35 31 C 0.000000 32 H 15.019088 0.000000 33 H 13.463579 4.165985 0.000000 34 H 10.039997 5.510467 6.080524 0.000000 35 H 9.822165 7.950842 7.025784 4.190722 0.000000 36 H 8.638326 6.873443 4.873707 3.970073 5.143683 37 H 6.623477 9.745320 9.774915 5.015278 7.510497 38 H 4.583317 11.782591 11.261567 6.924064 8.544015 39 H 2.675138 14.051050 13.152245 9.050218 9.876244 40 H 2.676102 13.192902 11.226388 8.483338 7.734767 41 H 4.596811 10.721475 8.920114 6.136572 5.917633 42 H 11.083063 5.194896 2.573191 4.782274 6.256882 43 H 11.371423 4.811153 3.529807 4.757747 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589662 2.280477 0.000000 39 H 8.309997 4.707680 2.454499 0.000000 40 H 6.579959 6.321475 4.956013 4.302101 0.000000 41 H 4.182933 4.775446 4.295504 4.955130 2.476303 42 H 2.492782 7.493909 8.823864 10.686085 8.984410 43 H 3.219971 6.969498 8.507369 10.579533 9.580697 41 42 43 41 H 0.000000 42 H 6.645267 0.000000 43 H 7.209456 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251305 0.0642734 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1515922952 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1174665025 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000004 0.000016 -0.000009 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 469. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2786 1256. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 469. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2359 1842. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 5 cycles NFock= 5 Conv=0.20D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001712 -0.000000264 0.000000108 2 9 -0.000000133 -0.000002600 -0.000000213 3 9 -0.000001703 0.000000986 0.000000064 4 8 0.000001428 0.000000391 0.000000262 5 1 0.000001732 0.000000774 0.000000211 6 7 0.000000281 0.000001807 0.000000114 7 7 0.000001463 0.000001382 0.000000270 8 7 0.000000416 0.000001707 0.000000143 9 7 0.000000048 0.000000017 0.000000137 10 7 -0.000001763 -0.000001360 -0.000000172 11 6 0.000001296 0.000001489 0.000000138 12 6 0.000000119 0.000002022 0.000000248 13 6 0.000000400 0.000001807 0.000000162 14 6 0.000001030 0.000001316 0.000000060 15 6 -0.000000321 -0.000000161 -0.000000006 16 6 0.000000141 -0.000000972 -0.000000121 17 6 -0.000000597 -0.000001543 -0.000000166 18 6 -0.000001547 -0.000001556 -0.000000317 19 6 -0.000001605 -0.000000777 -0.000000147 20 6 -0.000000917 0.000000594 -0.000000187 21 6 -0.000000228 0.000000659 0.000000175 22 6 0.000000555 0.000000037 -0.000000056 23 6 0.000001387 -0.000000640 0.000000105 24 6 0.000000509 -0.000000458 -0.000000008 25 6 0.000000012 -0.000000622 -0.000000093 26 6 0.000000521 -0.000000955 0.000000071 27 6 0.000000098 -0.000001029 -0.000000076 28 6 -0.000000918 -0.000000970 -0.000000014 29 6 -0.000001497 -0.000000858 -0.000000051 30 6 -0.000000978 -0.000000467 -0.000000093 31 6 -0.000001330 -0.000001423 -0.000000591 32 1 0.000001751 0.000001065 0.000000224 33 1 -0.000000649 0.000002531 0.000000091 34 1 0.000000886 -0.000001196 -0.000000008 35 1 -0.000002058 -0.000002016 -0.000000290 36 1 -0.000000555 0.000001177 -0.000000019 37 1 0.000002031 -0.000001080 0.000000091 38 1 0.000001360 -0.000001106 0.000000030 39 1 0.000000549 -0.000001421 -0.000000088 40 1 -0.000002224 -0.000000615 -0.000000256 41 1 -0.000001385 -0.000000266 -0.000000137 42 1 -0.000000287 0.000002195 0.000000145 43 1 0.000000969 0.000002401 0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002600 RMS 0.000001013 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 0.000000061 Search for a local minimum. Step number 151 out of a maximum of 246 All quantities 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= 3.14D-11 DEPred=-4.40D-11 R=-7.13D-01 Trust test=-7.13D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-5.06654826D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846749D-03 Quartic linear search produced a step of -0.74968. Iteration 1 RMS(Cart)= 0.00004867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 -0.00000 0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56015 -0.00000 -0.00000 0.00000 -0.00000 2.56015 R8 2.49946 0.00000 0.00000 -0.00000 0.00000 2.49946 R9 2.55993 -0.00000 -0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 -0.00000 0.00000 2.49640 R11 2.53327 0.00000 -0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 -0.00000 0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 0.00000 -0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 -0.00000 -0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 -0.00000 0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 -0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 0.00000 -0.00000 0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 -0.00000 0.00000 0.00000 2.73732 R29 2.55281 0.00000 -0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 -0.00000 0.00000 2.05702 R31 2.52553 -0.00000 -0.00000 -0.00000 -0.00000 2.52553 R32 2.79148 -0.00000 -0.00000 0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 0.00000 2.58399 R35 2.04106 -0.00000 -0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 0.00000 0.00000 -0.00000 0.00000 2.78907 R37 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 -0.00000 0.00000 2.64549 R39 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 0.00000 -0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 -0.00000 -0.00000 0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 -0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 -0.00000 0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 -0.00000 0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 0.00000 -0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 0.00000 1.55395 A2 1.86584 -0.00000 -0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 -0.00000 -0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 0.00000 -0.00000 0.00000 0.00000 1.79344 A5 1.90991 -0.00000 0.00000 -0.00000 0.00000 1.90991 A6 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 -0.00000 -0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 0.00000 0.00000 -0.00000 0.00000 1.94978 A9 2.00075 0.00000 0.00000 -0.00000 0.00000 2.00075 A10 2.15859 -0.00000 -0.00000 0.00000 0.00000 2.15859 A11 2.12384 0.00000 -0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 0.00000 -0.00000 0.00000 0.00000 1.92659 A13 2.21247 -0.00000 -0.00000 0.00000 -0.00000 2.21247 A14 2.14412 0.00000 0.00000 -0.00000 0.00000 2.14412 A15 1.92537 0.00000 -0.00000 -0.00000 -0.00000 1.92537 A16 1.88917 -0.00000 -0.00000 0.00000 -0.00000 1.88917 A17 1.90510 -0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 -0.00000 0.00000 1.96091 A19 1.87636 -0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 -0.00000 -0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 -0.00000 -0.00000 -0.00000 -0.00000 2.00703 A23 2.00702 -0.00000 -0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 0.00000 0.00000 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2.10084 -0.00000 -0.00000 -0.00000 -0.00000 2.10084 A44 2.19278 0.00000 0.00000 -0.00000 -0.00000 2.19278 A45 2.02782 -0.00000 -0.00000 0.00000 0.00000 2.02782 A46 2.13210 -0.00000 0.00001 0.00000 0.00001 2.13211 A47 1.92843 0.00000 -0.00000 -0.00000 -0.00000 1.92843 A48 1.94509 -0.00000 -0.00000 -0.00000 -0.00000 1.94508 A49 1.99223 -0.00000 -0.00000 0.00000 -0.00000 1.99223 A50 2.19564 0.00000 0.00000 -0.00000 0.00000 2.19564 A51 2.09522 -0.00000 -0.00000 0.00000 -0.00000 2.09522 A52 1.93193 0.00000 0.00000 0.00000 0.00000 1.93193 A53 2.10260 -0.00000 -0.00000 -0.00000 -0.00000 2.10260 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24860 A55 1.99686 -0.00000 -0.00000 0.00000 -0.00000 1.99686 A56 2.07788 -0.00000 -0.00000 0.00000 -0.00000 2.07788 A57 2.20841 0.00000 0.00000 -0.00000 0.00000 2.20841 A58 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A59 2.08773 0.00000 -0.00000 0.00000 -0.00000 2.08773 A60 2.07686 -0.00000 -0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 -0.00000 0.00000 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0.00155 0.00000 -0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.138030D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702863 5.253435 7.299981 2 9 0 -1.095079 8.018726 3.886618 3 9 0 3.921129 9.708289 4.018116 4 8 0 3.114606 5.637902 4.848985 5 1 0 3.291251 5.419319 3.912298 6 7 0 5.239016 7.464278 0.932079 7 7 0 4.373483 6.037482 2.444577 8 7 0 4.968087 7.082799 3.068156 9 7 0 2.058787 7.509279 8.470584 10 7 0 -0.511679 9.399495 15.388705 11 6 0 4.559894 6.315736 1.166699 12 6 0 5.473106 7.920349 2.151348 13 6 0 4.956314 7.167524 4.518565 14 6 0 3.554945 6.926153 5.049154 15 6 0 2.442627 8.032168 4.944377 16 6 0 1.083252 7.559943 4.602627 17 6 0 0.139083 8.436352 4.210728 18 6 0 0.379420 9.855957 4.369423 19 6 0 1.668177 10.259557 4.336081 20 6 0 2.682281 9.397530 4.456950 21 6 0 3.103865 7.548845 6.300878 22 6 0 2.323007 6.880692 7.361966 23 6 0 1.047565 5.474343 8.868860 24 6 0 1.335552 6.724879 9.341060 25 6 0 0.939871 7.282837 10.648895 26 6 0 0.403832 6.470887 11.656243 27 6 0 0.026639 7.010274 12.875418 28 6 0 0.187896 8.381323 13.106363 29 6 0 0.728927 9.202101 12.110891 30 6 0 1.100543 8.651697 10.894301 31 6 0 -0.198988 8.944587 14.368658 32 1 0 4.193086 5.666423 0.385223 33 1 0 5.989608 8.831736 2.412223 34 1 0 0.852071 6.506188 4.686075 35 1 0 -0.453357 10.488374 4.671789 36 1 0 3.744855 8.323866 6.708294 37 1 0 0.485851 4.683659 9.344119 38 1 0 0.287411 5.404420 11.498567 39 1 0 -0.386172 6.374526 13.650250 40 1 0 0.854417 10.263528 12.292062 41 1 0 1.520020 9.281001 10.118657 42 1 0 5.344802 8.140589 4.805516 43 1 0 5.602132 6.386950 4.928642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208297 0.000000 3 F 5.961297 5.294739 0.000000 4 O 2.854507 4.931118 4.231888 0.000000 5 H 3.745249 5.098772 4.336266 0.977940 0.000000 6 N 7.611989 7.011239 4.036835 4.815696 4.105770 7 N 5.596596 5.992494 4.019387 2.743286 1.925501 8 N 5.649477 6.189331 2.981903 2.948639 2.508290 9 N 2.566286 5.587410 5.303624 4.211031 5.163804 10 N 9.355291 11.599348 12.208007 11.763724 12.728394 11 C 6.848959 6.502065 4.477501 4.013421 3.154572 12 C 6.916327 6.794255 3.014993 4.248451 3.757204 13 C 4.688811 6.143555 2.788825 2.416777 2.489220 14 C 3.360716 4.916089 2.989550 1.376066 1.905918 15 C 3.717186 3.692479 2.419361 2.488607 2.934677 16 C 3.602723 2.338434 3.607020 2.807371 3.151838 17 C 4.703174 1.342615 3.994846 4.134299 4.373524 18 C 5.614523 2.404717 3.562152 5.050070 5.326488 19 C 5.817831 3.585934 2.341109 4.869797 5.122682 20 C 5.120118 4.061383 1.350515 3.804656 4.061238 21 C 2.868783 4.866269 3.246863 2.399961 3.205512 22 C 1.742523 5.005645 4.661612 2.913113 3.869537 23 C 1.714526 5.990621 7.050772 4.523141 5.441017 24 C 2.542846 6.110069 6.627192 4.952301 5.916139 25 C 3.989468 7.100067 7.664068 6.408918 7.374512 26 C 4.706027 8.062854 9.010723 7.374342 8.331367 27 C 6.081259 9.114480 10.044806 8.708763 9.670902 28 C 6.767044 9.315642 9.914338 9.180211 10.145694 29 C 6.299633 8.506823 8.714321 8.433876 9.385728 30 C 4.982982 7.370822 7.506930 7.048776 7.999740 31 C 8.198039 10.560935 11.166571 10.608404 11.573450 32 H 7.361090 6.764450 5.441375 4.592288 3.648921 33 H 7.420956 7.282006 2.761493 4.940043 4.601732 34 H 3.020884 2.591967 4.485392 2.428894 2.780219 35 H 6.241896 2.669731 4.491320 6.024022 6.347774 36 H 3.734617 5.610698 3.030636 3.326957 4.057060 37 H 2.446276 6.588349 8.087914 5.294068 6.157609 38 H 4.433332 8.166250 9.363991 7.229417 8.159336 39 H 6.778409 9.926452 11.065478 9.500543 10.452922 40 H 7.123325 8.915781 8.841447 9.050097 9.981231 41 H 4.919314 6.875346 6.569969 6.601842 7.521219 42 H 5.274630 6.506250 2.259319 3.352478 3.524233 43 H 4.702382 6.971452 3.832247 2.599078 2.703596 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181988 6.620933 6.150783 0.000000 10 N 15.678316 14.237921 13.681770 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410901 12 C 1.322655 2.200078 1.340549 7.194393 14.602505 13 C 3.609829 2.432717 1.452929 4.912323 12.370957 14 C 4.480622 2.871160 2.438413 3.779512 11.382494 15 C 4.923498 3.735770 3.286253 3.585370 10.939903 16 C 5.545489 4.219086 4.204071 3.989402 11.057452 17 C 6.140341 5.177259 5.143623 4.763517 11.238251 18 C 6.414915 5.851352 5.517206 5.014647 11.064673 19 C 5.670248 5.359327 4.752772 4.981036 11.298317 20 C 4.764355 4.266115 3.537180 4.479229 11.388795 21 C 5.778410 4.332113 3.760720 2.408605 9.954178 22 C 7.084287 5.394086 5.047187 1.301525 8.877407 23 C 9.193508 7.256050 7.183717 2.306980 7.768297 24 C 9.300252 7.567233 7.257598 1.376982 6.865846 25 C 10.626950 8.980614 8.586858 2.459327 5.390087 26 C 11.805656 10.039958 9.744850 3.737052 4.831788 27 C 13.039108 11.342125 10.982055 4.876596 3.509242 28 C 13.212417 11.691296 11.193837 5.074558 2.595220 29 C 12.178948 10.804408 10.209456 4.229186 3.510289 30 C 10.852777 9.431017 8.869491 2.845655 4.833025 31 C 14.570684 13.097421 12.564484 6.476491 1.159833 32 H 2.150652 2.100278 3.131275 8.562968 16.160913 33 H 2.150385 3.228120 2.128975 7.341933 14.525088 34 H 5.852838 4.200517 4.460015 4.096933 11.170377 35 H 7.452094 6.933203 6.600124 5.442124 10.772249 36 H 6.027940 4.878729 4.035733 2.571389 9.727518 37 H 10.054195 8.034314 8.076758 3.349824 7.731183 38 H 11.849560 9.953466 9.787620 4.091074 5.633147 39 H 13.949271 12.179286 11.880675 5.839043 3.491192 40 H 12.494387 11.279018 10.588661 4.862107 3.493132 41 H 10.075943 8.806484 8.150510 2.478995 5.649358 42 H 3.933459 3.307650 2.068636 4.962778 12.160884 43 H 4.155118 2.793257 2.085096 5.134225 12.484671 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056598 3.614560 1.517768 0.000000 15 C 4.658306 4.122781 2.692127 1.572100 0.000000 16 C 5.043876 5.040782 3.893799 2.590433 1.479085 17 C 5.771195 5.741003 4.991032 3.827763 2.451106 18 C 6.345626 5.883202 5.310167 4.373756 2.813112 19 C 5.827584 4.972167 4.517280 3.896145 2.435377 20 C 4.883507 3.909804 3.185585 2.686997 1.469433 21 C 5.477259 4.792694 2.598771 1.469024 1.584592 22 C 6.610913 6.176937 3.886066 2.620847 2.680474 23 C 8.506919 8.407932 6.088534 4.794253 4.887763 24 C 8.796815 8.380958 6.046678 4.835977 4.718626 25 C 10.195680 9.652199 7.329806 6.190552 5.946536 26 C 11.283946 10.869292 8.494518 7.334194 7.186336 27 C 12.574850 12.062251 9.703783 8.585244 8.353602 28 C 12.881637 12.172029 9.897545 8.852861 8.474888 29 C 11.949174 11.105973 8.924894 7.939424 7.460860 30 C 10.585370 9.802724 7.597351 6.570185 6.130790 31 C 14.277588 13.508677 11.258749 10.247890 9.829939 32 H 1.080213 3.136533 4.463221 4.873028 5.426486 33 H 3.150503 1.079563 2.876452 4.063525 4.430823 34 H 5.115685 5.456983 4.160558 2.759298 2.219280 35 H 7.404678 6.933278 6.349493 5.375715 3.807096 36 H 5.950306 4.890340 2.756750 2.177708 2.211851 37 H 9.280716 9.331925 7.031401 5.735403 5.865084 38 H 11.217491 10.981431 8.580654 7.388327 7.382914 39 H 13.427809 12.997902 10.609367 9.477106 9.302800 40 H 12.372926 11.386696 9.318694 8.419658 7.841546 41 H 9.908137 8.997570 6.901879 5.948621 5.402218 42 H 4.145740 2.666378 1.086333 2.176649 2.907517 43 H 3.904299 3.175110 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440255 2.729899 2.349678 1.336453 0.000000 21 C 2.639519 3.734478 4.059049 3.642745 2.644890 22 C 3.100376 4.137620 4.645971 4.582740 3.860397 23 C 4.748868 5.594374 6.315844 6.620386 6.126063 24 C 4.818063 5.539041 5.952731 6.136318 5.728112 25 C 6.054313 6.589525 6.809319 7.017329 6.771122 26 C 7.169460 7.705117 8.034739 8.338906 8.098542 27 C 8.358088 8.781980 8.976319 9.282928 9.144507 28 C 8.590102 8.895938 8.862581 9.090480 9.059082 29 C 7.693911 7.959074 7.776890 7.902409 7.901683 30 C 6.385717 6.755806 6.674150 6.776257 6.670655 31 C 9.946695 10.176253 10.057328 10.289219 10.331932 32 H 5.571623 6.224302 6.926044 6.563637 5.725615 33 H 5.521563 6.133481 6.029417 4.941121 3.929306 34 H 1.082038 2.111832 3.397737 3.856981 3.429581 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478728 4.387719 4.375359 3.699579 2.711156 37 H 5.577782 6.368254 7.177158 7.587423 7.136477 38 H 7.268675 7.894758 8.405316 8.762424 8.441842 39 H 9.242505 9.676341 9.941842 10.298910 10.152375 40 H 8.154088 8.316142 7.947323 7.997490 8.091972 41 H 5.794773 6.125687 5.889417 5.866660 5.780947 42 H 4.305708 5.247929 5.271402 4.269422 2.964863 43 H 4.680008 5.878805 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539837 1.475911 0.000000 26 C 6.093612 4.721439 3.029356 2.508523 1.400482 27 C 7.279007 5.973964 4.410655 3.779734 2.421918 28 C 7.450538 6.309413 5.210182 4.270647 2.794868 29 C 6.490751 5.521080 4.950604 3.765181 2.421881 30 C 5.131190 4.136214 3.768394 2.486044 1.399935 31 C 8.828703 7.727474 6.621500 5.706020 4.230254 32 H 6.302769 7.324383 9.050044 9.460066 10.887569 33 H 5.009487 6.461462 8.796820 8.608593 9.784769 34 H 2.960625 3.076410 4.312611 4.685132 6.013827 35 H 4.893730 5.287780 6.708851 6.258289 6.924041 36 H 1.085133 2.128776 4.479196 3.910621 4.947728 37 H 4.931998 3.482963 1.080081 2.211013 2.943518 38 H 6.288636 4.840919 2.738263 2.738074 2.162428 39 H 8.220258 6.865739 5.072240 4.653622 3.404637 40 H 6.951532 6.156799 5.889984 4.632703 3.404677 41 H 4.481559 3.742408 4.034334 2.678142 2.147181 42 H 2.758272 4.153796 6.487363 6.216870 7.367783 43 H 3.078046 4.113089 6.091161 6.147140 7.433746 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399684 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918117 13.235187 13.610277 12.727636 11.354136 33 H 11.055605 12.180031 12.174866 11.039751 9.791885 34 H 6.984655 8.246258 8.652081 7.900064 6.573204 35 H 8.102936 8.923402 8.717391 7.641501 6.671404 36 H 6.251253 7.320114 7.320557 6.249415 4.962108 37 H 2.923496 4.253714 5.283557 5.303813 4.304211 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610084 9.730559 9.775259 8.706413 7.439641 43 H 8.502351 9.727584 10.008326 9.124577 7.809126 31 32 33 34 35 31 C 0.000000 32 H 15.019092 0.000000 33 H 13.463573 4.165985 0.000000 34 H 10.040066 5.510437 6.080532 0.000000 35 H 9.822283 7.950805 7.025802 4.190722 0.000000 36 H 8.638308 6.873437 4.873712 3.970078 5.143679 37 H 6.623481 9.745319 9.774921 5.015287 7.510493 38 H 4.583317 11.782587 11.261581 6.924072 8.544017 39 H 2.675138 14.051048 13.152251 9.050249 9.876285 40 H 2.676101 13.192911 11.226372 8.483433 7.734945 41 H 4.596811 10.721483 8.920100 6.136667 5.917798 42 H 11.083036 5.194896 2.573191 4.782276 6.256886 43 H 11.371385 4.811157 3.529800 4.757745 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589674 2.280465 0.000000 39 H 8.309998 4.707676 2.454498 0.000000 40 H 6.579923 6.321483 4.956013 4.302101 0.000000 41 H 4.182891 4.775455 4.295504 4.955130 2.476303 42 H 2.492786 7.493910 8.823874 10.686082 8.984363 43 H 3.219981 6.969502 8.507381 10.579526 9.580636 41 42 43 41 H 0.000000 42 H 6.645221 0.000000 43 H 7.209398 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251291 0.0642731 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1507118819 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1165861057 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000001 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000006 -0.000015 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2426 2271. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3238 3128. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 4 cycles NFock= 4 Conv=0.65D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001762 -0.000000300 0.000000183 2 9 -0.000000136 -0.000002596 -0.000000217 3 9 -0.000001622 0.000001028 0.000000044 4 8 0.000001472 0.000000514 0.000000209 5 1 0.000001763 0.000000686 0.000000212 6 7 0.000000374 0.000001787 0.000000159 7 7 0.000001377 0.000001349 0.000000200 8 7 0.000000581 0.000001735 0.000000180 9 7 -0.000000049 0.000000050 0.000000013 10 7 -0.000001773 -0.000001372 -0.000000189 11 6 0.000001266 0.000001425 0.000000182 12 6 -0.000000012 0.000002131 0.000000184 13 6 0.000000398 0.000001869 0.000000192 14 6 0.000000701 0.000001083 0.000000006 15 6 -0.000000222 0.000000102 -0.000000008 16 6 0.000000133 -0.000000954 -0.000000081 17 6 -0.000000581 -0.000001662 -0.000000158 18 6 -0.000001518 -0.000001515 -0.000000260 19 6 -0.000001664 -0.000000674 -0.000000176 20 6 -0.000001041 0.000000407 -0.000000171 21 6 -0.000000007 0.000000617 0.000000159 22 6 0.000000515 0.000000111 -0.000000038 23 6 0.000001387 -0.000000647 0.000000048 24 6 0.000000506 -0.000000501 0.000000059 25 6 0.000000008 -0.000000628 -0.000000074 26 6 0.000000602 -0.000000991 0.000000058 27 6 0.000000093 -0.000001035 -0.000000064 28 6 -0.000000921 -0.000001003 -0.000000063 29 6 -0.000001483 -0.000000810 -0.000000079 30 6 -0.000001065 -0.000000458 -0.000000122 31 6 -0.000001328 -0.000001376 -0.000000493 32 1 0.000001759 0.000001066 0.000000227 33 1 -0.000000650 0.000002535 0.000000113 34 1 0.000000899 -0.000001158 -0.000000005 35 1 -0.000002059 -0.000002020 -0.000000305 36 1 -0.000000470 0.000001085 0.000000022 37 1 0.000002001 -0.000001071 0.000000101 38 1 0.000001383 -0.000001100 0.000000042 39 1 0.000000560 -0.000001434 -0.000000075 40 1 -0.000002244 -0.000000614 -0.000000264 41 1 -0.000001393 -0.000000260 -0.000000145 42 1 -0.000000285 0.000002201 0.000000121 43 1 0.000000981 0.000002400 0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002596 RMS 0.000001010 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 0.000000039 Search for a local minimum. Step number 152 out of a maximum of 246 All quantities 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= -4.41D-11 DEPred=-2.14D-11 R= 2.06D+00 Trust test= 2.06D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.51590282D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56015 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 -0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 -0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79507 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 0.00000 0.00000 0.00000 0.00000 2.54456 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 -0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86583 -0.00000 0.00000 0.00000 0.00000 1.86583 A3 1.79405 0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 -0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94978 0.00000 0.00000 0.00000 0.00000 1.94978 A9 2.00075 -0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 -0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 -0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 -0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 -0.00000 0.00000 -0.00000 -0.00000 1.90511 A18 1.96091 -0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00703 -0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 -0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 0.00000 0.00000 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2.10217 A63 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A64 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A67 2.09649 0.00000 0.00000 0.00000 0.00000 2.09649 A68 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A69 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A70 2.08892 0.00000 0.00000 -0.00000 -0.00000 2.08892 A71 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A72 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09956 A73 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A74 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A75 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A76 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00733 0.00000 0.00000 -0.00000 -0.00000 0.00733 D2 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D3 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D4 3.12251 0.00000 0.00000 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-2.58419 D41 2.44758 -0.00000 0.00000 0.00000 0.00000 2.44759 D42 -0.10266 -0.00000 0.00000 0.00000 0.00000 -0.10265 D43 0.07933 0.00000 0.00000 -0.00000 -0.00000 0.07933 D44 2.67346 0.00000 0.00000 -0.00000 -0.00000 2.67346 D45 -2.39485 0.00000 0.00000 -0.00000 -0.00000 -2.39485 D46 0.19927 0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89189 0.00000 0.00000 -0.00000 -0.00000 -2.89189 D48 0.26651 0.00000 0.00000 -0.00000 -0.00000 0.26651 D49 -0.27040 -0.00000 0.00000 -0.00000 -0.00000 -0.27040 D50 2.88801 -0.00000 0.00000 -0.00000 -0.00000 2.88801 D51 2.28729 -0.00000 0.00000 -0.00000 -0.00000 2.28729 D52 -0.83749 -0.00000 0.00000 -0.00000 -0.00000 -0.83749 D53 0.05086 -0.00000 0.00000 0.00000 0.00000 0.05086 D54 3.08344 0.00000 0.00000 0.00000 0.00000 3.08344 D55 -2.52204 -0.00000 0.00000 0.00000 0.00000 -2.52204 D56 0.51054 0.00000 0.00000 0.00000 0.00000 0.51054 D57 1.21009 -0.00000 0.00000 0.00000 0.00000 1.21009 D58 -2.04052 -0.00000 0.00000 0.00000 0.00000 -2.04052 D59 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D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12460 -0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.582815D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702873 5.253429 7.299984 2 9 0 -1.095079 8.018742 3.886634 3 9 0 3.921135 9.708288 4.018119 4 8 0 3.114601 5.637901 4.848980 5 1 0 3.291247 5.419320 3.912292 6 7 0 5.239014 7.464276 0.932075 7 7 0 4.373481 6.037479 2.444572 8 7 0 4.968086 7.082794 3.068152 9 7 0 2.058787 7.509277 8.470582 10 7 0 -0.511688 9.399499 15.388697 11 6 0 4.559891 6.315734 1.166694 12 6 0 5.473105 7.920346 2.151345 13 6 0 4.956314 7.167518 4.518561 14 6 0 3.554945 6.926150 5.049151 15 6 0 2.442631 8.032170 4.944382 16 6 0 1.083253 7.559949 4.602634 17 6 0 0.139085 8.436362 4.210742 18 6 0 0.379428 9.855966 4.369440 19 6 0 1.668185 10.259562 4.336095 20 6 0 2.682288 9.397532 4.456957 21 6 0 3.103871 7.548840 6.300879 22 6 0 2.323012 6.880688 7.361966 23 6 0 1.047571 5.474339 8.868862 24 6 0 1.335553 6.724877 9.341058 25 6 0 0.939869 7.282836 10.648892 26 6 0 0.403846 6.470885 11.656247 27 6 0 0.026651 7.010273 12.875420 28 6 0 0.187888 8.381325 13.106357 29 6 0 0.728903 9.202106 12.110879 30 6 0 1.100522 8.651700 10.894289 31 6 0 -0.198996 8.944591 14.368651 32 1 0 4.193082 5.666422 0.385217 33 1 0 5.989607 8.831732 2.412220 34 1 0 0.852069 6.506195 4.686080 35 1 0 -0.453346 10.488386 4.671812 36 1 0 3.744866 8.323856 6.708295 37 1 0 0.485858 4.683654 9.344122 38 1 0 0.287441 5.404414 11.498578 39 1 0 -0.386148 6.374523 13.650258 40 1 0 0.854380 10.263535 12.292043 41 1 0 1.519987 9.281006 10.118640 42 1 0 5.344804 8.140582 4.805512 43 1 0 5.602130 6.386942 4.928637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208306 0.000000 3 F 5.961300 5.294739 0.000000 4 O 2.854508 4.931117 4.231888 0.000000 5 H 3.745252 5.098775 4.336266 0.977940 0.000000 6 N 7.611991 7.011247 4.036838 4.815695 4.105768 7 N 5.596598 5.992503 4.019391 2.743286 1.925501 8 N 5.649478 6.189336 2.981905 2.948639 2.508288 9 N 2.566286 5.587397 5.303623 4.211032 5.163805 10 N 9.355291 11.599323 12.208002 11.763726 12.728395 11 C 6.848962 6.502076 4.477505 4.013421 3.154571 12 C 6.916327 6.794259 3.014995 4.248450 3.757202 13 C 4.688809 6.143555 2.788825 2.416777 2.489219 14 C 3.360717 4.916089 2.989550 1.376066 1.905918 15 C 3.717191 3.692479 2.419361 2.488607 2.934679 16 C 3.602730 2.338435 3.607020 2.807371 3.151841 17 C 4.703181 1.342615 3.994846 4.134299 4.373527 18 C 5.614530 2.404717 3.562152 5.050069 5.326491 19 C 5.817836 3.585934 2.341109 4.869797 5.122683 20 C 5.120122 4.061383 1.350515 3.804655 4.061240 21 C 2.868783 4.866268 3.246865 2.399961 3.205513 22 C 1.742523 5.005641 4.661613 2.913114 3.869539 23 C 1.714526 5.990620 7.050773 4.523142 5.441020 24 C 2.542846 6.110058 6.627191 4.952302 5.916141 25 C 3.989468 7.100050 7.664066 6.408920 7.374514 26 C 4.706028 8.062848 9.010721 7.374343 8.331369 27 C 6.081259 9.114470 10.044803 8.708765 9.670904 28 C 6.767044 9.315619 9.914334 9.180212 10.145696 29 C 6.299633 8.506789 8.714317 8.433877 9.385729 30 C 4.982981 7.370789 7.506927 7.048778 7.999740 31 C 8.198038 10.560911 11.166567 10.608405 11.573451 32 H 7.361094 6.764464 5.441379 4.592288 3.648921 33 H 7.420956 7.282007 2.761492 4.940042 4.601730 34 H 3.020892 2.591968 4.485391 2.428893 2.780222 35 H 6.241902 2.669732 4.491320 6.024022 6.347777 36 H 3.734616 5.610699 3.030639 3.326957 4.057060 37 H 2.446276 6.588350 8.087915 5.294070 6.157612 38 H 4.433332 8.166257 9.363990 7.229419 8.159338 39 H 6.778409 9.926449 11.065476 9.500545 10.452924 40 H 7.123325 8.915738 8.841442 9.050098 9.981231 41 H 4.919314 6.875303 6.569965 6.601843 7.521220 42 H 5.274629 6.506249 2.259320 3.352478 3.524232 43 H 4.702377 6.971453 3.832248 2.599078 2.703596 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181989 6.620936 6.150785 0.000000 10 N 15.678316 14.237922 13.681772 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811968 15.410902 12 C 1.322655 2.200078 1.340549 7.194394 14.602505 13 C 3.609829 2.432717 1.452929 4.912325 12.370960 14 C 4.480623 2.871162 2.438414 3.779512 11.382494 15 C 4.923501 3.735776 3.286255 3.585365 10.939896 16 C 5.545494 4.219093 4.204074 3.989393 11.057439 17 C 6.140348 5.177268 5.143628 4.763505 11.238231 18 C 6.414923 5.851360 5.517211 5.014634 11.064650 19 C 5.670255 5.359335 4.752775 4.981026 11.298300 20 C 4.764360 4.266121 3.537183 4.479224 11.388785 21 C 5.778411 4.332115 3.760720 2.408605 9.954178 22 C 7.084289 5.394089 5.047188 1.301525 8.877407 23 C 9.193510 7.256053 7.183718 2.306980 7.768297 24 C 9.300254 7.567235 7.257600 1.376982 6.865846 25 C 10.626951 8.980616 8.586860 2.459327 5.390087 26 C 11.805657 10.039960 9.744850 3.737051 4.831788 27 C 13.039108 11.342127 10.982056 4.876595 3.509241 28 C 13.212418 11.691298 11.193839 5.074558 2.595220 29 C 12.178949 10.804411 10.209459 4.229187 3.510289 30 C 10.852778 9.431020 8.869495 2.845656 4.833025 31 C 14.570685 13.097423 12.564485 6.476490 1.159833 32 H 2.150652 2.100278 3.131275 8.562970 16.160914 33 H 2.150385 3.228120 2.128975 7.341934 14.525088 34 H 5.852841 4.200523 4.460017 4.096925 11.170366 35 H 7.452103 6.933212 6.600129 5.442109 10.772220 36 H 6.027941 4.878730 4.035733 2.571392 9.727520 37 H 10.054197 8.034317 8.076759 3.349824 7.731183 38 H 11.849560 9.953467 9.787618 4.091072 5.633147 39 H 13.949271 12.179288 11.880674 5.839042 3.491191 40 H 12.494388 11.279020 10.588666 4.862109 3.493132 41 H 10.075944 8.806487 8.150516 2.478997 5.649358 42 H 3.933459 3.307650 2.068635 4.962781 12.160887 43 H 4.155118 2.793256 2.085096 5.134227 12.484676 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056599 3.614560 1.517768 0.000000 15 C 4.658311 4.122782 2.692127 1.572100 0.000000 16 C 5.043884 5.040784 3.893800 2.590433 1.479085 17 C 5.771206 5.741006 4.991033 3.827763 2.451106 18 C 6.345636 5.883206 5.310167 4.373755 2.813112 19 C 5.827593 4.972170 4.517280 3.896145 2.435376 20 C 4.883514 3.909807 3.185585 2.686997 1.469433 21 C 5.477262 4.792694 2.598771 1.469024 1.584592 22 C 6.610915 6.176937 3.886066 2.620847 2.680473 23 C 8.506922 8.407933 6.088534 4.794254 4.887764 24 C 8.796817 8.380959 6.046679 4.835978 4.718623 25 C 10.195681 9.652200 7.329808 6.190553 5.946531 26 C 11.283948 10.869291 8.494517 7.334194 7.186334 27 C 12.574852 12.062251 9.703783 8.585244 8.353598 28 C 12.881639 12.172030 9.897548 8.852862 8.474881 29 C 11.949175 11.105975 8.924900 7.939426 7.460851 30 C 10.585371 9.802726 7.597358 6.570187 6.130781 31 C 14.277589 13.508678 11.258751 10.247890 9.829932 32 H 1.080213 3.136533 4.463221 4.873029 5.426493 33 H 3.150503 1.079563 2.876452 4.063524 4.430822 34 H 5.115691 5.456984 4.160558 2.759298 2.219280 35 H 7.404689 6.933282 6.349494 5.375714 3.807095 36 H 5.950307 4.890340 2.756748 2.177707 2.211852 37 H 9.280719 9.331926 7.031401 5.735404 5.865086 38 H 11.217493 10.981429 8.580649 7.388326 7.382914 39 H 13.427811 12.997900 10.609365 9.477106 9.302798 40 H 12.372927 11.386699 9.318702 8.419660 7.841534 41 H 9.908138 8.997574 6.901889 5.948623 5.402205 42 H 4.145740 2.666378 1.086333 2.176649 2.907516 43 H 3.904298 3.175110 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639518 3.734478 4.059049 3.642744 2.644890 22 C 3.100373 4.137617 4.645967 4.582738 3.860397 23 C 4.748868 5.594373 6.315842 6.620385 6.126063 24 C 4.818057 5.539031 5.952721 6.136311 5.728109 25 C 6.054303 6.589511 6.809303 7.017318 6.771117 26 C 7.169457 7.705112 8.034732 8.338901 8.098539 27 C 8.358083 8.781971 8.976309 9.282920 9.144503 28 C 8.590090 8.895919 8.862560 9.090465 9.059074 29 C 7.693893 7.959046 7.776859 7.902388 7.901672 30 C 6.385699 6.755778 6.674121 6.776236 6.670644 31 C 9.946682 10.176232 10.057305 10.289203 10.331922 32 H 5.571632 6.224315 6.926057 6.563648 5.725622 33 H 5.521563 6.133482 6.029418 4.941121 3.929305 34 H 1.082038 2.111833 3.397737 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478728 4.387720 4.375361 3.699581 2.711158 37 H 5.577783 6.368254 7.177158 7.587423 7.136479 38 H 7.268679 7.894762 8.405318 8.762424 8.441842 39 H 9.242504 9.676338 9.941837 10.298905 10.152372 40 H 8.154065 8.316107 7.947284 7.997463 8.091957 41 H 5.794748 6.125649 5.889377 5.866632 5.780932 42 H 4.305707 5.247928 5.271401 4.269421 2.964862 43 H 4.680008 5.878806 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539837 1.475911 0.000000 26 C 6.093610 4.721438 3.029357 2.508523 1.400482 27 C 7.279006 5.973963 4.410656 3.779734 2.421918 28 C 7.450538 6.309413 5.210181 4.270647 2.794868 29 C 6.490752 5.521081 4.950603 3.765181 2.421881 30 C 5.131192 4.136215 3.768393 2.486044 1.399935 31 C 8.828703 7.727473 6.621500 5.706019 4.230254 32 H 6.302772 7.324386 9.050048 9.460068 10.887571 33 H 5.009487 6.461462 8.796820 8.608593 9.784769 34 H 2.960624 3.076408 4.312611 4.685126 6.013818 35 H 4.893729 5.287776 6.708848 6.258276 6.924022 36 H 1.085133 2.128777 4.479196 3.910622 4.947730 37 H 4.931998 3.482963 1.080081 2.211013 2.943518 38 H 6.288633 4.840918 2.738264 2.738074 2.162428 39 H 8.220257 6.865738 5.072241 4.653622 3.404636 40 H 6.951534 6.156800 5.889983 4.632703 3.404676 41 H 4.481561 3.742409 4.034333 2.678142 2.147181 42 H 2.758272 4.153796 6.487363 6.216872 7.367786 43 H 3.078044 4.113088 6.091160 6.147141 7.433749 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918120 13.235190 13.610278 12.727637 11.354136 33 H 11.055603 12.180030 12.174867 11.039754 9.791888 34 H 6.984653 8.246254 8.652070 7.900047 6.573187 35 H 8.102927 8.923388 8.717364 7.641463 6.671368 36 H 6.251251 7.320113 7.320559 6.249421 4.962115 37 H 2.923498 4.253715 5.283556 5.303812 4.304209 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392692 2.145006 1.083332 42 H 8.610083 9.730558 9.775263 8.706420 7.439649 43 H 8.502349 9.727583 10.008331 9.124587 7.809137 31 32 33 34 35 31 C 0.000000 32 H 15.019093 0.000000 33 H 13.463573 4.165985 0.000000 34 H 10.040054 5.510445 6.080531 0.000000 35 H 9.822255 7.950819 7.025803 4.190722 0.000000 36 H 8.638311 6.873439 4.873712 3.970078 5.143680 37 H 6.623480 9.745323 9.774921 5.015289 7.510493 38 H 4.583316 11.782591 11.261576 6.924078 8.544019 39 H 2.675138 14.051052 13.152248 9.050249 9.876278 40 H 2.676101 13.192910 11.226376 8.483412 7.734897 41 H 4.596810 10.721482 8.920105 6.136644 5.917749 42 H 11.083040 5.194896 2.573191 4.782275 6.256885 43 H 11.371389 4.811156 3.529801 4.757745 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589668 2.280470 0.000000 39 H 8.309995 4.707678 2.454498 0.000000 40 H 6.579932 6.321481 4.956013 4.302101 0.000000 41 H 4.182903 4.775452 4.295504 4.955130 2.476303 42 H 2.492784 7.493910 8.823869 10.686079 8.984374 43 H 3.219976 6.969500 8.507373 10.579522 9.580650 41 42 43 41 H 0.000000 42 H 6.645233 0.000000 43 H 7.209413 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251292 0.0642731 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1507227921 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1165970162 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000007 0.000006 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1313. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3456 1172. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 1955 1832. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001676 -0.000000271 0.000000070 2 9 -0.000000176 -0.000002596 -0.000000211 3 9 -0.000001406 0.000001101 -0.000000031 4 8 0.000001518 0.000000479 0.000000202 5 1 0.000001738 0.000000644 0.000000188 6 7 0.000000380 0.000001861 0.000000212 7 7 0.000001389 0.000001313 0.000000250 8 7 0.000000528 0.000001814 0.000000155 9 7 0.000000086 -0.000000009 0.000000064 10 7 -0.000001748 -0.000001438 -0.000000317 11 6 0.000001237 0.000001395 0.000000153 12 6 0.000000054 0.000002125 0.000000178 13 6 0.000000448 0.000001859 0.000000180 14 6 0.000000700 0.000001051 0.000000117 15 6 -0.000000355 -0.000000037 -0.000000008 16 6 0.000000158 -0.000000965 -0.000000014 17 6 -0.000000389 -0.000001603 -0.000000154 18 6 -0.000001567 -0.000001526 -0.000000256 19 6 -0.000001931 -0.000000429 -0.000000236 20 6 -0.000001060 0.000000154 -0.000000052 21 6 -0.000000046 0.000000604 0.000000060 22 6 0.000000505 0.000000146 0.000000059 23 6 0.000001416 -0.000000712 0.000000106 24 6 0.000000517 -0.000000387 -0.000000031 25 6 0.000000036 -0.000000664 -0.000000043 26 6 0.000000529 -0.000000980 -0.000000053 27 6 0.000000074 -0.000001310 -0.000000131 28 6 -0.000000882 -0.000001050 -0.000000194 29 6 -0.000001356 -0.000000667 -0.000000260 30 6 -0.000000941 -0.000000526 -0.000000142 31 6 -0.000001462 -0.000001141 0.000000008 32 1 0.000001756 0.000001053 0.000000237 33 1 -0.000000685 0.000002497 0.000000112 34 1 0.000000922 -0.000001064 0.000000005 35 1 -0.000001989 -0.000002066 -0.000000359 36 1 -0.000000556 0.000001178 0.000000012 37 1 0.000001990 -0.000001073 0.000000097 38 1 0.000001298 -0.000001055 0.000000018 39 1 0.000000467 -0.000001423 -0.000000058 40 1 -0.000002188 -0.000000598 -0.000000210 41 1 -0.000001372 -0.000000276 -0.000000113 42 1 -0.000000297 0.000002192 0.000000130 43 1 0.000000986 0.000002398 0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002596 RMS 0.000001005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000073 Search for a local minimum. Step number 153 out of a maximum of 246 All quantities 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= 1.82D-11 DEPred=-3.58D-12 R=-5.08D+00 Trust test=-5.08D+00 RLast= 4.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-1.57880710D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846803D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008386 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 -0.00000 0.00000 -0.00000 -0.00000 2.86816 R19 2.05287 0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79507 -0.00000 0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54456 -0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 -0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86583 -0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 -0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 -0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94978 -0.00000 0.00000 0.00000 0.00000 1.94978 A9 2.00075 -0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 0.00000 0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 -0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A16 1.88917 -0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 -0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87636 0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 -0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 -0.00000 0.00000 -0.00000 -0.00000 2.00702 A23 2.00702 -0.00000 0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 -0.00000 0.00000 0.00001 0.00001 2.11061 A26 2.02757 0.00000 0.00000 0.00000 0.00000 2.02757 A27 2.16568 -0.00000 0.00000 -0.00000 -0.00000 2.16568 A28 1.94970 -0.00000 0.00000 0.00000 0.00000 1.94971 A29 2.07594 -0.00000 0.00000 0.00001 0.00001 2.07595 A30 2.09361 0.00000 0.00000 -0.00001 -0.00001 2.09360 A31 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A32 2.08227 -0.00000 0.00000 0.00000 0.00000 2.08227 A33 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A34 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A36 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A37 2.03575 -0.00000 0.00000 0.00000 0.00000 2.03575 A38 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A39 2.16898 0.00000 0.00000 -0.00000 -0.00000 2.16897 A40 2.12818 -0.00000 0.00000 -0.00000 -0.00000 2.12817 A41 2.06145 0.00000 0.00000 -0.00000 -0.00000 2.06145 A42 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A43 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A44 2.19278 0.00000 0.00000 0.00000 0.00000 2.19279 A45 2.02782 -0.00000 0.00000 -0.00000 -0.00000 2.02782 A46 2.13211 -0.00000 0.00000 0.00001 0.00001 2.13212 A47 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92843 A48 1.94508 -0.00000 0.00000 -0.00000 -0.00000 1.94508 A49 1.99223 0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19564 0.00000 0.00000 0.00000 0.00000 2.19564 A51 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A52 1.93193 -0.00000 0.00000 0.00000 0.00000 1.93193 A53 2.10260 0.00000 0.00000 -0.00000 -0.00000 2.10260 A54 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A55 1.99686 0.00000 0.00000 -0.00000 -0.00000 1.99686 A56 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A57 2.20841 0.00000 0.00000 0.00000 0.00000 2.20841 A58 2.11860 -0.00000 0.00000 0.00000 0.00000 2.11860 A59 2.08773 -0.00000 0.00000 0.00000 0.00000 2.08773 A60 2.07686 0.00000 0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A62 2.10217 -0.00000 0.00000 0.00000 0.00000 2.10217 A63 2.07330 -0.00000 0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 -0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 0.00000 0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A67 2.09649 -0.00000 0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 -0.00000 0.00000 0.00000 0.00000 2.08892 A71 2.09471 -0.00000 0.00000 0.00000 0.00000 2.09471 A72 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A74 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A75 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 -0.00000 0.00000 0.00000 0.00000 3.14138 A77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D2 3.13355 0.00000 0.00000 0.00001 0.00001 3.13357 D3 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D4 3.12251 -0.00000 0.00000 0.00001 0.00001 3.12252 D5 -0.85005 -0.00000 0.00000 -0.00002 -0.00002 -0.85007 D6 1.68446 0.00000 0.00000 -0.00002 -0.00002 1.68444 D7 2.90724 -0.00000 0.00000 -0.00002 -0.00002 2.90722 D8 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D9 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D10 0.00716 -0.00000 0.00000 -0.00000 -0.00000 0.00716 D11 -3.13135 0.00000 0.00000 0.00000 0.00000 -3.13134 D12 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D13 3.11911 -0.00000 0.00000 -0.00000 -0.00000 3.11911 D14 0.00553 -0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13676 -0.00000 0.00000 0.00000 0.00000 -3.13676 D16 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D17 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D18 -3.12112 0.00000 0.00000 0.00000 0.00000 -3.12111 D19 0.01754 -0.00000 0.00000 0.00000 0.00000 0.01754 D20 -0.84123 -0.00000 0.00000 0.00001 0.00001 -0.84122 D21 -2.99319 -0.00000 0.00000 0.00001 0.00001 -2.99318 D22 1.21680 -0.00000 0.00000 0.00001 0.00001 1.21681 D23 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0.00000 -0.00002 -0.00002 2.44757 D42 -0.10265 0.00000 0.00000 -0.00001 -0.00001 -0.10266 D43 0.07933 -0.00000 0.00000 0.00001 0.00001 0.07934 D44 2.67346 -0.00000 0.00000 0.00001 0.00001 2.67346 D45 -2.39485 -0.00000 0.00000 0.00001 0.00001 -2.39484 D46 0.19927 -0.00000 0.00000 0.00000 0.00000 0.19927 D47 -2.89189 0.00000 0.00000 0.00001 0.00001 -2.89189 D48 0.26651 0.00000 0.00000 0.00000 0.00000 0.26652 D49 -0.27040 0.00000 0.00000 0.00000 0.00000 -0.27040 D50 2.88801 -0.00000 0.00000 -0.00000 -0.00000 2.88801 D51 2.28729 0.00000 0.00000 0.00001 0.00001 2.28730 D52 -0.83749 0.00000 0.00000 0.00000 0.00000 -0.83748 D53 0.05086 -0.00000 0.00000 -0.00001 -0.00001 0.05085 D54 3.08344 -0.00000 0.00000 -0.00001 -0.00001 3.08343 D55 -2.52204 -0.00000 0.00000 -0.00000 -0.00000 -2.52205 D56 0.51054 -0.00000 0.00000 -0.00000 -0.00000 0.51053 D57 1.21009 -0.00000 0.00000 -0.00001 -0.00001 1.21008 D58 -2.04052 -0.00000 0.00000 -0.00001 -0.00001 -2.04053 D59 -0.22674 -0.00000 0.00000 -0.00000 -0.00000 -0.22674 D60 -2.56738 -0.00000 0.00000 -0.00000 -0.00000 -2.56739 D61 2.28238 -0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 -0.00000 0.00000 0.00000 0.00000 -0.05827 D63 3.13135 -0.00000 0.00000 -0.00000 -0.00000 3.13134 D64 -0.20466 -0.00000 0.00000 -0.00000 -0.00000 -0.20466 D65 -0.02725 0.00000 0.00000 0.00000 0.00000 -0.02725 D66 2.91993 0.00000 0.00000 0.00000 0.00000 2.91993 D67 -2.84012 -0.00000 0.00000 -0.00000 -0.00000 -2.84012 D68 0.47926 -0.00000 0.00000 0.00000 0.00000 0.47926 D69 0.49219 -0.00000 0.00000 -0.00000 -0.00000 0.49219 D70 -2.47161 -0.00000 0.00000 -0.00000 -0.00000 -2.47161 D71 -0.25770 0.00000 0.00000 0.00000 0.00000 -0.25770 D72 2.69418 0.00000 0.00000 0.00000 0.00000 2.69418 D73 2.77576 -0.00000 0.00000 0.00000 0.00000 2.77576 D74 -0.25339 0.00000 0.00000 0.00000 0.00000 -0.25339 D75 -0.06647 -0.00000 0.00000 -0.00008 -0.00008 -0.06654 D76 3.05893 -0.00000 0.00000 -0.00007 -0.00007 3.05886 D77 1.26685 -0.00000 0.00000 -0.00007 -0.00007 1.26678 D78 -1.89095 -0.00000 0.00000 -0.00006 -0.00006 -1.89101 D79 -2.68232 -0.00000 0.00000 -0.00007 -0.00007 -2.68239 D80 0.44307 -0.00000 0.00000 -0.00006 -0.00006 0.44301 D81 0.00812 0.00000 0.00000 0.00000 0.00000 0.00812 D82 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D83 -3.12163 -0.00000 0.00000 -0.00001 -0.00001 -3.12164 D84 0.00998 -0.00000 0.00000 -0.00000 -0.00000 0.00998 D85 -2.95344 -0.00000 0.00000 -0.00007 -0.00007 -2.95351 D86 0.18855 -0.00000 0.00000 -0.00007 -0.00007 0.18848 D87 0.19854 -0.00000 0.00000 -0.00007 -0.00007 0.19847 D88 -2.94265 -0.00000 0.00000 -0.00007 -0.00007 -2.94272 D89 -3.13238 0.00000 0.00000 -0.00000 -0.00000 -3.13238 D90 0.02164 -0.00000 0.00000 -0.00001 -0.00001 0.02163 D91 0.00882 0.00000 0.00000 -0.00000 -0.00000 0.00881 D92 -3.12035 -0.00000 0.00000 -0.00001 -0.00001 -3.12036 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 0.00000 0.00000 0.00000 0.00000 3.12460 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000450 0.000006 NO RMS Displacement 0.000084 0.000004 NO Predicted change in Energy=-8.423400D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702791 5.253469 7.299959 2 9 0 -1.095078 8.018638 3.886501 3 9 0 3.921093 9.708301 4.018118 4 8 0 3.114622 5.637907 4.849006 5 1 0 3.291276 5.419322 3.912320 6 7 0 5.239055 7.464290 0.932109 7 7 0 4.373512 6.037497 2.444604 8 7 0 4.968102 7.082820 3.068185 9 7 0 2.058770 7.509289 8.470589 10 7 0 -0.511567 9.399471 15.388766 11 6 0 4.559937 6.315745 1.166727 12 6 0 5.473128 7.920369 2.151379 13 6 0 4.956310 7.167555 4.518593 14 6 0 3.554937 6.926170 5.049164 15 6 0 2.442599 8.032161 4.944355 16 6 0 1.083242 7.559906 4.602575 17 6 0 0.139067 8.436292 4.210641 18 6 0 0.379372 9.855903 4.369325 19 6 0 1.668121 10.259529 4.336013 20 6 0 2.682240 9.397523 4.456920 21 6 0 3.103823 7.548867 6.300873 22 6 0 2.322968 6.880712 7.361961 23 6 0 1.047506 5.474371 8.868845 24 6 0 1.335524 6.724894 9.341060 25 6 0 0.939870 7.282842 10.648907 26 6 0 0.403762 6.470903 11.656227 27 6 0 0.026597 7.010282 12.875414 28 6 0 0.187952 8.381312 13.106401 29 6 0 0.729051 9.202080 12.110958 30 6 0 1.100638 8.651684 10.894354 31 6 0 -0.198901 8.944569 14.368708 32 1 0 4.193142 5.666426 0.385249 33 1 0 5.989622 8.831760 2.412255 34 1 0 0.852078 6.506148 4.686027 35 1 0 -0.453426 10.488309 4.671661 36 1 0 3.744791 8.323906 6.708289 37 1 0 0.485783 4.683689 9.344099 38 1 0 0.287262 5.404449 11.498519 39 1 0 -0.386269 6.374542 13.650223 40 1 0 0.854618 10.263493 12.292160 41 1 0 1.520166 9.280981 10.118732 42 1 0 5.344781 8.140628 4.805542 43 1 0 5.602132 6.386992 4.928685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208256 0.000000 3 F 5.961282 5.294739 0.000000 4 O 2.854511 4.931112 4.231888 0.000000 5 H 3.745249 5.098746 4.336266 0.977940 0.000000 6 N 7.611991 7.011203 4.036837 4.815700 4.105776 7 N 5.596600 5.992450 4.019381 2.743287 1.925504 8 N 5.649487 6.189309 2.981903 2.948641 2.508294 9 N 2.566286 5.587492 5.303622 4.211028 5.163802 10 N 9.355293 11.599539 12.208009 11.763722 12.728394 11 C 6.848960 6.502016 4.477498 4.013424 3.154577 12 C 6.916334 6.794236 3.015001 4.248455 3.757210 13 C 4.688828 6.143548 2.788824 2.416777 2.489222 14 C 3.360722 4.916087 2.989545 1.376067 1.905917 15 C 3.717166 3.692479 2.419361 2.488605 2.934668 16 C 3.602690 2.338434 3.607020 2.807367 3.151819 17 C 4.703136 1.342615 3.994847 4.134295 4.373502 18 C 5.614487 2.404717 3.562151 5.050067 5.326470 19 C 5.817802 3.585934 2.341109 4.869795 5.122670 20 C 5.120096 4.061383 1.350514 3.804655 4.061231 21 C 2.868784 4.866277 3.246853 2.399959 3.205509 22 C 1.742522 5.005671 4.661604 2.913112 3.869535 23 C 1.714526 5.990636 7.050761 4.523143 5.441018 24 C 2.542847 6.110141 6.627187 4.952300 5.916139 25 C 3.989468 7.100180 7.664066 6.408917 7.374512 26 C 4.706027 8.062918 9.010720 7.374341 8.331366 27 C 6.081259 9.114576 10.044805 8.708762 9.670901 28 C 6.767046 9.315807 9.914340 9.180209 10.145695 29 C 6.299635 8.507037 8.714324 8.433873 9.385729 30 C 4.982984 7.371019 7.506932 7.048774 7.999741 31 C 8.198040 10.561115 11.166574 10.608402 11.573450 32 H 7.361087 6.764387 5.441369 4.592292 3.648925 33 H 7.420967 7.282001 2.761509 4.940048 4.601739 34 H 3.020854 2.591966 4.485392 2.428890 2.780197 35 H 6.241857 2.669732 4.491319 6.024019 6.347756 36 H 3.734625 5.610705 3.030619 3.326956 4.057059 37 H 2.446275 6.588352 8.087902 5.294071 6.157610 38 H 4.433331 8.166252 9.363988 7.229419 8.159334 39 H 6.778409 9.926517 11.065477 9.500542 10.452920 40 H 7.123328 8.916041 8.841452 9.050094 9.981232 41 H 4.919318 6.875589 6.569973 6.601840 7.521222 42 H 5.274646 6.506251 2.259319 3.352477 3.524235 43 H 4.702412 6.971445 3.832247 2.599074 2.703597 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181987 6.620929 6.150777 0.000000 10 N 15.678313 14.237914 13.681753 7.618437 0.000000 11 C 1.354770 1.321040 2.090585 7.811964 15.410902 12 C 1.322655 2.200077 1.340549 7.194390 14.602491 13 C 3.609829 2.432718 1.452929 4.912310 12.370925 14 C 4.480621 2.871156 2.438412 3.779510 11.382488 15 C 4.923490 3.735755 3.286248 3.585394 10.939943 16 C 5.545471 4.219057 4.204058 3.989456 11.057547 17 C 6.140313 5.177222 5.143605 4.763587 11.238395 18 C 6.414888 5.851318 5.517191 5.014714 11.064818 19 C 5.670228 5.359302 4.752761 4.981079 11.298411 20 C 4.764345 4.266098 3.537174 4.479251 11.388840 21 C 5.778408 4.332108 3.760719 2.408603 9.954173 22 C 7.084286 5.394083 5.047186 1.301525 8.877406 23 C 9.193511 7.256053 7.183721 2.306980 7.768300 24 C 9.300253 7.567231 7.257596 1.376982 6.865847 25 C 10.626951 8.980611 8.586851 2.459326 5.390088 26 C 11.805659 10.039958 9.744850 3.737056 4.831788 27 C 13.039109 11.342124 10.982052 4.876599 3.509242 28 C 13.212416 11.691291 11.193824 5.074557 2.595220 29 C 12.178945 10.804400 10.209434 4.229181 3.510288 30 C 10.852775 9.431010 8.869472 2.845649 4.833025 31 C 14.570682 13.097415 12.564468 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562968 16.160923 33 H 2.150385 3.228120 2.128976 7.341930 14.525068 34 H 5.852820 4.200489 4.460002 4.096988 11.170473 35 H 7.452065 6.933169 6.600110 5.442201 10.772432 36 H 6.027936 4.878725 4.035733 2.571375 9.727492 37 H 10.054198 8.034318 8.076763 3.349824 7.731190 38 H 11.849566 9.953470 9.787631 4.091082 5.633147 39 H 13.949274 12.179286 11.880677 5.839047 3.491193 40 H 12.494381 11.279007 10.588632 4.862100 3.493131 41 H 10.075938 8.806475 8.150484 2.478984 5.649357 42 H 3.933458 3.307650 2.068635 4.962764 12.160844 43 H 4.155118 2.793262 2.085097 5.134204 12.484616 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537229 0.000000 14 C 4.056595 3.614561 1.517768 0.000000 15 C 4.658291 4.122781 2.692129 1.572100 0.000000 16 C 5.043847 5.040774 3.893796 2.590433 1.479085 17 C 5.771154 5.740989 4.991028 3.827762 2.451106 18 C 6.345587 5.883190 5.310165 4.373755 2.813112 19 C 5.827555 4.972160 4.517280 3.896144 2.435377 20 C 4.883490 3.909803 3.185585 2.686995 1.469434 21 C 5.477254 4.792695 2.598775 1.469024 1.584592 22 C 6.610910 6.176937 3.886066 2.620847 2.680478 23 C 8.506921 8.407936 6.088540 4.794256 4.887760 24 C 8.796815 8.380957 6.046670 4.835977 4.718642 25 C 10.195681 9.652194 7.329791 6.190550 5.946561 26 C 11.283948 10.869294 8.494518 7.334198 7.186349 27 C 12.574852 12.062250 9.703775 8.585245 8.353622 28 C 12.881639 12.172019 9.897519 8.852858 8.474924 29 C 11.949176 11.105956 8.924853 7.939416 7.460908 30 C 10.585371 9.802709 7.597313 6.570177 6.130836 31 C 14.277590 13.508665 11.258719 10.247885 9.829977 32 H 1.080214 3.136533 4.463222 4.873024 5.426467 33 H 3.150503 1.079563 2.876452 4.063528 4.430831 34 H 5.115657 5.456974 4.160554 2.759299 2.219281 35 H 7.404637 6.933266 6.349494 5.375715 3.807096 36 H 5.950301 4.890339 2.756754 2.177707 2.211850 37 H 9.280719 9.331930 7.031408 5.735406 5.865078 38 H 11.217493 10.981443 8.580671 7.388336 7.382914 39 H 13.427810 12.997905 10.609368 9.477110 9.302813 40 H 12.372928 11.386672 9.318639 8.419645 7.841604 41 H 9.908139 8.997549 6.901826 5.948609 5.402278 42 H 4.145739 2.666377 1.086333 2.176649 2.907523 43 H 3.904302 3.175108 1.092950 2.120433 3.562229 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639524 3.734484 4.059055 3.642746 2.644886 22 C 3.100393 4.137641 4.645988 4.582749 3.860399 23 C 4.748873 5.594382 6.315847 6.620383 6.126056 24 C 4.818105 5.539097 5.952781 6.136347 5.728125 25 C 6.054375 6.589614 6.809402 7.017381 6.771147 26 C 7.169493 7.705165 8.034785 8.338934 8.098555 27 C 8.358137 8.782053 8.976389 9.282972 9.144528 28 C 8.590187 8.896064 8.862706 9.090561 9.059121 29 C 7.694024 7.959241 7.777059 7.902519 7.901736 30 C 6.385825 6.755963 6.674307 6.776358 6.670704 31 C 9.946786 10.176390 10.057465 10.289308 10.331974 32 H 5.571587 6.224251 6.925996 6.563601 5.725593 33 H 5.521565 6.133480 6.029419 4.941127 3.929315 34 H 1.082038 2.111832 3.397736 3.856981 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478731 4.387724 4.375364 3.699578 2.711149 37 H 5.577780 6.368252 7.177151 7.587412 7.136468 38 H 7.268674 7.894758 8.405316 8.762423 8.441841 39 H 9.242537 9.676389 9.941889 10.298939 10.152388 40 H 8.154224 8.316347 7.947535 7.997629 8.092038 41 H 5.794911 6.125886 5.889621 5.866795 5.781013 42 H 4.305711 5.247931 5.271408 4.269429 2.964869 43 H 4.680005 5.878801 6.294716 5.551958 4.220382 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889274 2.423902 0.000000 24 C 3.612277 2.217241 1.367388 0.000000 25 C 4.864038 3.588689 2.539838 1.475911 0.000000 26 C 6.093616 4.721443 3.029353 2.508524 1.400482 27 C 7.279009 5.973966 4.410654 3.779735 2.421918 28 C 7.450535 6.309413 5.210184 4.270648 2.794869 29 C 6.490742 5.521077 4.950608 3.765182 2.421881 30 C 5.131181 4.136211 3.768399 2.486044 1.399935 31 C 8.828699 7.727473 6.621503 5.706020 4.230255 32 H 6.302762 7.324380 9.050045 9.460068 10.887574 33 H 5.009491 6.461465 8.796825 8.608592 9.784763 34 H 2.960633 3.076432 4.312624 4.685179 6.013892 35 H 4.893737 5.287801 6.708855 6.258349 6.924144 36 H 1.085133 2.128774 4.479197 3.910613 4.947714 37 H 4.931997 3.482962 1.080081 2.211014 2.943521 38 H 6.288646 4.840926 2.738256 2.738076 2.162429 39 H 8.220263 6.865742 5.072237 4.653623 3.404637 40 H 6.951519 6.156795 5.889989 4.632703 3.404676 41 H 4.481543 3.742402 4.034341 2.678143 2.147181 42 H 2.758276 4.153795 6.487367 6.216861 7.367764 43 H 3.078052 4.113089 6.091171 6.147127 7.433719 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918118 13.235190 13.610285 12.727648 11.354146 33 H 11.055610 12.180031 12.174853 11.039727 9.791864 34 H 6.984692 8.246310 8.652167 7.900176 6.573312 35 H 8.102992 8.923489 8.717548 7.641713 6.671598 36 H 6.251255 7.320110 7.320535 6.249377 4.962069 37 H 2.923491 4.253713 5.283563 5.303823 4.304221 38 H 1.084329 2.131310 3.384798 3.871984 3.401637 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871190 3.392692 2.145006 1.083332 42 H 8.610083 9.730549 9.775227 8.706362 7.439594 43 H 8.502348 9.727568 10.008281 9.124510 7.809064 31 32 33 34 35 31 C 0.000000 32 H 15.019101 0.000000 33 H 13.463555 4.165985 0.000000 34 H 10.040158 5.510402 6.080532 0.000000 35 H 9.822457 7.950753 7.025804 4.190722 0.000000 36 H 8.638285 6.873431 4.873714 3.970085 5.143687 37 H 6.623488 9.745320 9.774927 5.015292 7.510486 38 H 4.583316 11.782585 11.261597 6.924074 8.544018 39 H 2.675139 14.051049 13.152256 9.050283 9.876344 40 H 2.676101 13.192925 11.226337 8.483566 7.735214 41 H 4.596810 10.721497 8.920069 6.136801 5.918048 42 H 11.082999 5.194895 2.573191 4.782278 6.256894 43 H 11.371334 4.811162 3.529796 4.757740 7.318240 36 37 38 39 40 36 H 0.000000 37 H 5.551559 0.000000 38 H 6.589693 2.280446 0.000000 39 H 8.310002 4.707671 2.454496 0.000000 40 H 6.579871 6.321495 4.956012 4.302101 0.000000 41 H 4.182830 4.775468 4.295505 4.955130 2.476302 42 H 2.492790 7.493916 8.823894 10.686083 8.984295 43 H 3.219991 6.969516 8.507406 10.579524 9.580548 41 42 43 41 H 0.000000 42 H 6.645154 0.000000 43 H 7.209314 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251272 0.0642726 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1495296378 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1154038883 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000020 -0.000030 0.000017 Rot= 1.000000 0.000001 -0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2302. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3458 2682. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2302. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3320 2656. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 5 cycles NFock= 5 Conv=0.29D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001670 -0.000000387 0.000000203 2 9 -0.000000108 -0.000002546 -0.000000186 3 9 -0.000001144 0.000001217 -0.000000108 4 8 0.000001659 0.000000740 0.000000045 5 1 0.000001777 0.000000495 0.000000232 6 7 0.000000568 0.000001928 0.000000199 7 7 0.000001275 0.000001297 0.000000136 8 7 0.000000802 0.000001844 0.000000253 9 7 -0.000000170 0.000000065 -0.000000180 10 7 -0.000001802 -0.000001392 -0.000000193 11 6 0.000001191 0.000001277 0.000000330 12 6 -0.000000193 0.000002222 -0.000000003 13 6 0.000000476 0.000002003 0.000000130 14 6 0.000000055 0.000000398 0.000000189 15 6 -0.000000051 0.000000483 -0.000000009 16 6 0.000000140 -0.000000910 -0.000000035 17 6 -0.000000514 -0.000001856 -0.000000190 18 6 -0.000001495 -0.000001334 -0.000000153 19 6 -0.000001806 -0.000000416 -0.000000189 20 6 -0.000001626 -0.000000092 -0.000000113 21 6 0.000000513 0.000000663 -0.000000026 22 6 0.000000370 0.000000265 0.000000106 23 6 0.000001506 -0.000000747 0.000000032 24 6 0.000000484 -0.000000493 0.000000071 25 6 0.000000032 -0.000000678 -0.000000022 26 6 0.000000560 -0.000001008 -0.000000052 27 6 0.000000130 -0.000001115 -0.000000000 28 6 -0.000000939 -0.000001052 -0.000000149 29 6 -0.000001508 -0.000000668 -0.000000154 30 6 -0.000000988 -0.000000530 -0.000000089 31 6 -0.000001308 -0.000001288 -0.000000345 32 1 0.000001755 0.000001057 0.000000246 33 1 -0.000000680 0.000002494 0.000000162 34 1 0.000000929 -0.000001064 0.000000012 35 1 -0.000002003 -0.000002107 -0.000000350 36 1 -0.000000486 0.000001090 0.000000108 37 1 0.000001999 -0.000001048 0.000000116 38 1 0.000001386 -0.000001054 0.000000070 39 1 0.000000565 -0.000001429 -0.000000056 40 1 -0.000002265 -0.000000639 -0.000000257 41 1 -0.000001438 -0.000000255 -0.000000173 42 1 -0.000000292 0.000002189 0.000000126 43 1 0.000000973 0.000002382 0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002546 RMS 0.000001016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000060 Search for a local minimum. Step number 154 out of a maximum of 246 All quantities 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= 1.36D-10 DEPred=-8.42D-11 R=-1.62D+00 Trust test=-1.62D+00 RLast= 2.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-7.39481106D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.59437 0.40563 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 -0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 -0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 -0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 -0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86816 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 0.00000 0.00000 -0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 -0.00000 -0.00000 -0.00000 -0.00000 2.77605 R23 2.79506 -0.00000 0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 -0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 -0.00000 0.00000 0.00000 2.99444 R26 2.54457 -0.00000 -0.00000 0.00000 -0.00000 2.54456 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73731 0.00000 0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 -0.00000 -0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 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0.02163 0.00000 0.00000 -0.00000 0.00000 0.02163 D91 0.00881 -0.00000 0.00000 -0.00000 0.00000 0.00881 D92 -3.12036 0.00000 0.00000 -0.00000 0.00000 -3.12036 D93 3.13435 -0.00000 -0.00000 0.00000 -0.00000 3.13435 D94 -0.00620 0.00000 -0.00000 0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 -0.00000 0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 -0.00000 0.00000 -0.00000 3.13579 D97 -0.00478 0.00000 -0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12460 -0.00000 -0.00000 -0.00000 -0.00000 3.12460 D100 -0.01075 -0.00000 -0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 -0.00000 0.00000 -0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 -0.00000 0.00000 -0.00000 3.13403 D104 -0.00419 0.00000 -0.00000 0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 -0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 -0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 -0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.140383D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702821 5.253452 7.299969 2 9 0 -1.095077 8.018678 3.886548 3 9 0 3.921111 9.708298 4.018126 4 8 0 3.114613 5.637905 4.848995 5 1 0 3.291267 5.419320 3.912309 6 7 0 5.239035 7.464286 0.932096 7 7 0 4.373506 6.037487 2.444593 8 7 0 4.968096 7.082810 3.068173 9 7 0 2.058776 7.509284 8.470586 10 7 0 -0.511609 9.399482 15.388741 11 6 0 4.559922 6.315739 1.166715 12 6 0 5.473113 7.920363 2.151366 13 6 0 4.956311 7.167541 4.518581 14 6 0 3.554940 6.926162 5.049159 15 6 0 2.442611 8.032165 4.944366 16 6 0 1.083246 7.559923 4.602597 17 6 0 0.139075 8.436319 4.210677 18 6 0 0.379394 9.855928 4.369366 19 6 0 1.668147 10.259543 4.336044 20 6 0 2.682259 9.397527 4.456936 21 6 0 3.103841 7.548855 6.300876 22 6 0 2.322984 6.880702 7.361963 23 6 0 1.047529 5.474358 8.868851 24 6 0 1.335534 6.724887 9.341059 25 6 0 0.939869 7.282840 10.648901 26 6 0 0.403793 6.470896 11.656235 27 6 0 0.026618 7.010279 12.875417 28 6 0 0.187928 8.381318 13.106384 29 6 0 0.728995 9.202090 12.110927 30 6 0 1.100593 8.651690 10.894329 31 6 0 -0.198935 8.944578 14.368687 32 1 0 4.193125 5.666420 0.385238 33 1 0 5.989605 8.831756 2.412241 34 1 0 0.852075 6.506167 4.686048 35 1 0 -0.453395 10.488339 4.671713 36 1 0 3.744820 8.323885 6.708292 37 1 0 0.485810 4.683676 9.344108 38 1 0 0.287329 5.404436 11.498542 39 1 0 -0.386223 6.374535 13.650237 40 1 0 0.854529 10.263509 12.292115 41 1 0 1.520098 9.280990 10.118697 42 1 0 5.344790 8.140610 4.805531 43 1 0 5.602131 6.386973 4.928666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208277 0.000000 3 F 5.961288 5.294740 0.000000 4 O 2.854511 4.931113 4.231889 0.000000 5 H 3.745252 5.098759 4.336269 0.977940 0.000000 6 N 7.611990 7.011213 4.036841 4.815696 4.105771 7 N 5.596601 5.992474 4.019393 2.743287 1.925503 8 N 5.649484 6.189317 2.981907 2.948640 2.508290 9 N 2.566286 5.587457 5.303618 4.211030 5.163804 10 N 9.355292 11.599461 12.208000 11.763724 12.728395 11 C 6.848962 6.502038 4.477508 4.013422 3.154574 12 C 6.916330 6.794236 3.014998 4.248451 3.757205 13 C 4.688822 6.143549 2.788824 2.416777 2.489220 14 C 3.360721 4.916087 2.989547 1.376067 1.905918 15 C 3.717176 3.692478 2.419361 2.488607 2.934675 16 C 3.602706 2.338434 3.607021 2.807368 3.151830 17 C 4.703155 1.342615 3.994847 4.134296 4.373514 18 C 5.614505 2.404717 3.562152 5.050068 5.326480 19 C 5.817817 3.585935 2.341109 4.869797 5.122678 20 C 5.120106 4.061383 1.350514 3.804655 4.061237 21 C 2.868784 4.866274 3.246855 2.399960 3.205511 22 C 1.742523 5.005661 4.661605 2.913113 3.869537 23 C 1.714526 5.990632 7.050763 4.523144 5.441020 24 C 2.542847 6.110111 6.627184 4.952302 5.916141 25 C 3.989468 7.100133 7.664061 6.408919 7.374514 26 C 4.706028 8.062895 9.010716 7.374343 8.331369 27 C 6.081259 9.114539 10.044799 8.708764 9.670904 28 C 6.767045 9.315739 9.914331 9.180211 10.145696 29 C 6.299634 8.506945 8.714315 8.433875 9.385730 30 C 4.982983 7.370934 7.506924 7.048776 7.999742 31 C 8.198040 10.561041 11.166565 10.608404 11.573452 32 H 7.361091 6.764419 5.441382 4.592290 3.648923 33 H 7.420960 7.281991 2.761496 4.940043 4.601733 34 H 3.020869 2.591966 4.485393 2.428891 2.780210 35 H 6.241877 2.669731 4.491319 6.024021 6.347767 36 H 3.734622 5.610703 3.030622 3.326956 4.057059 37 H 2.446276 6.588354 8.087905 5.294072 6.157613 38 H 4.433332 8.166257 9.363985 7.229421 8.159338 39 H 6.778409 9.926495 11.065472 9.500544 10.452923 40 H 7.123327 8.915929 8.841441 9.050096 9.981233 41 H 4.919316 6.875481 6.569964 6.601841 7.521222 42 H 5.274640 6.506249 2.259317 3.352478 3.524233 43 H 4.702400 6.971447 3.832246 2.599076 2.703595 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181986 6.620933 6.150780 0.000000 10 N 15.678312 14.237919 13.681759 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410902 12 C 1.322655 2.200078 1.340549 7.194389 14.602493 13 C 3.609829 2.432717 1.452929 4.912316 12.370937 14 C 4.480621 2.871160 2.438413 3.779511 11.382490 15 C 4.923492 3.735768 3.286251 3.585382 10.939924 16 C 5.545476 4.219076 4.204064 3.989431 11.057506 17 C 6.140320 5.177244 5.143612 4.763556 11.238335 18 C 6.414895 5.851339 5.517197 5.014685 11.064757 19 C 5.670235 5.359320 4.752767 4.981059 11.298369 20 C 4.764349 4.266112 3.537179 4.479239 11.388817 21 C 5.778408 4.332113 3.760720 2.408604 9.954175 22 C 7.084286 5.394087 5.047187 1.301525 8.877406 23 C 9.193509 7.256055 7.183720 2.306980 7.768299 24 C 9.300252 7.567235 7.257598 1.376982 6.865847 25 C 10.626949 8.980615 8.586855 2.459326 5.390087 26 C 11.805657 10.039961 9.744850 3.737054 4.831788 27 C 13.039107 11.342127 10.982054 4.876597 3.509242 28 C 13.212415 11.691296 11.193829 5.074558 2.595220 29 C 12.178944 10.804406 10.209443 4.229183 3.510288 30 C 10.852774 9.431015 8.869480 2.845652 4.833025 31 C 14.570681 13.097420 12.564474 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562970 16.160921 33 H 2.150385 3.228120 2.128975 7.341927 14.525070 34 H 5.852825 4.200507 4.460008 4.096963 11.170432 35 H 7.452072 6.933190 6.600116 5.442170 10.772358 36 H 6.027937 4.878729 4.035733 2.571382 9.727502 37 H 10.054197 8.034319 8.076762 3.349824 7.731188 38 H 11.849563 9.953471 9.787627 4.091078 5.633147 39 H 13.949271 12.179289 11.880676 5.839045 3.491192 40 H 12.494381 11.279014 10.588644 4.862103 3.493132 41 H 10.075938 8.806482 8.150495 2.478989 5.649358 42 H 3.933459 3.307650 2.068635 4.962770 12.160859 43 H 4.155119 2.793257 2.085097 5.134213 12.484638 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056597 3.614558 1.517768 0.000000 15 C 4.658301 4.122777 2.692129 1.572100 0.000000 16 C 5.043863 5.040772 3.893797 2.590432 1.479084 17 C 5.771174 5.740988 4.991029 3.827762 2.451106 18 C 6.345607 5.883189 5.310166 4.373756 2.813112 19 C 5.827573 4.972158 4.517280 3.896146 2.435378 20 C 4.883502 3.909800 3.185586 2.686996 1.469433 21 C 5.477258 4.792692 2.598773 1.469024 1.584592 22 C 6.610913 6.176935 3.886066 2.620847 2.680476 23 C 8.506922 8.407934 6.088538 4.794256 4.887762 24 C 8.796816 8.380956 6.046674 4.835978 4.718634 25 C 10.195682 9.652194 7.329798 6.190551 5.946549 26 C 11.283949 10.869291 8.494518 7.334196 7.186343 27 C 12.574853 12.062248 9.703778 8.585245 8.353612 28 C 12.881639 12.172020 9.897530 8.852859 8.474907 29 C 11.949176 11.105960 8.924870 7.939419 7.460885 30 C 10.585371 9.802712 7.597330 6.570180 6.130814 31 C 14.277590 13.508667 11.258730 10.247886 9.829959 32 H 1.080213 3.136533 4.463221 4.873027 5.426481 33 H 3.150503 1.079563 2.876452 4.063523 4.430820 34 H 5.115671 5.456973 4.160555 2.759298 2.219280 35 H 7.404657 6.933264 6.349494 5.375716 3.807097 36 H 5.950304 4.890338 2.756751 2.177707 2.211851 37 H 9.280720 9.331927 7.031406 5.735406 5.865081 38 H 11.217494 10.981436 8.580664 7.388333 7.382914 39 H 13.427811 12.997901 10.609367 9.477108 9.302807 40 H 12.372928 11.386678 9.318662 8.419650 7.841576 41 H 9.908139 8.997555 6.901849 5.948614 5.402249 42 H 4.145739 2.666378 1.086333 2.176649 2.907520 43 H 3.904299 3.175111 1.092950 2.120433 3.562228 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775087 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639522 3.734483 4.059054 3.642747 2.644888 22 C 3.100385 4.137633 4.645982 4.582746 3.860397 23 C 4.748872 5.594380 6.315847 6.620385 6.126058 24 C 4.818086 5.539074 5.952760 6.136334 5.728118 25 C 6.054347 6.589576 6.809366 7.017358 6.771134 26 C 7.169479 7.705147 8.034767 8.338922 8.098547 27 C 8.358116 8.782024 8.976361 9.282953 9.144517 28 C 8.590150 8.896011 8.862653 9.090525 9.059101 29 C 7.693973 7.959169 7.776985 7.902469 7.901709 30 C 6.385777 6.755894 6.674238 6.776312 6.670679 31 C 9.946746 10.176332 10.057407 10.289268 10.331952 32 H 5.571608 6.224279 6.926023 6.563624 5.725610 33 H 5.521555 6.133469 6.029405 4.941113 3.929302 34 H 1.082038 2.111832 3.397736 3.856982 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478730 4.387724 4.375365 3.699581 2.711152 37 H 5.577782 6.368255 7.177156 7.587418 7.136472 38 H 7.268676 7.894762 8.405319 8.762425 8.441841 39 H 9.242525 9.676372 9.941872 10.298927 10.152380 40 H 8.154163 8.316257 7.947441 7.997565 8.092005 41 H 5.794848 6.125797 5.889529 5.866733 5.780980 42 H 4.305709 5.247929 5.271405 4.269426 2.964866 43 H 4.680006 5.878802 6.294716 5.551958 4.220382 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864038 3.588689 2.539837 1.475911 0.000000 26 C 6.093614 4.721441 3.029355 2.508523 1.400482 27 C 7.279008 5.973965 4.410655 3.779734 2.421918 28 C 7.450536 6.309413 5.210183 4.270648 2.794868 29 C 6.490745 5.521078 4.950606 3.765182 2.421881 30 C 5.131185 4.136212 3.768397 2.486044 1.399935 31 C 8.828700 7.727473 6.621502 5.706020 4.230254 32 H 6.302767 7.324384 9.050047 9.460069 10.887574 33 H 5.009486 6.461460 8.796820 8.608589 9.784761 34 H 2.960629 3.076422 4.312619 4.685158 6.013863 35 H 4.893737 5.287795 6.708856 6.258325 6.924102 36 H 1.085133 2.128775 4.479197 3.910616 4.947720 37 H 4.931998 3.482963 1.080081 2.211014 2.943520 38 H 6.288641 4.840923 2.738259 2.738075 2.162429 39 H 8.220260 6.865741 5.072239 4.653622 3.404637 40 H 6.951525 6.156797 5.889987 4.632703 3.404676 41 H 4.481550 3.742405 4.034338 2.678142 2.147181 42 H 2.758274 4.153796 6.487366 6.216865 7.367772 43 H 3.078049 4.113090 6.091168 6.147133 7.433731 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918120 13.235192 13.610284 12.727645 11.354144 33 H 11.055604 12.180026 12.174853 11.039732 9.791868 34 H 6.984677 8.246288 8.652130 7.900126 6.573263 35 H 8.102972 8.923456 8.717483 7.641623 6.671515 36 H 6.251253 7.320111 7.320544 6.249393 4.962086 37 H 2.923494 4.253714 5.283561 5.303819 4.304217 38 H 1.084329 2.131311 3.384798 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871190 3.392692 2.145006 1.083332 42 H 8.610083 9.730552 9.775240 8.706383 7.439614 43 H 8.502349 9.727574 10.008300 9.124539 7.809092 31 32 33 34 35 31 C 0.000000 32 H 15.019100 0.000000 33 H 13.463557 4.165985 0.000000 34 H 10.040118 5.510422 6.080524 0.000000 35 H 9.822385 7.950781 7.025791 4.190722 0.000000 36 H 8.638294 6.873435 4.873710 3.970082 5.143688 37 H 6.623485 9.745323 9.774922 5.015291 7.510492 38 H 4.583316 11.782589 11.261587 6.924076 8.544023 39 H 2.675138 14.051051 13.152249 9.050270 9.876324 40 H 2.676101 13.192921 11.226345 8.483507 7.735098 41 H 4.596810 10.721493 8.920077 6.136740 5.917939 42 H 11.083014 5.194896 2.573191 4.782276 6.256891 43 H 11.371354 4.811158 3.529801 4.757742 7.318240 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589683 2.280455 0.000000 39 H 8.309999 4.707674 2.454497 0.000000 40 H 6.579894 6.321490 4.956013 4.302101 0.000000 41 H 4.182858 4.775462 4.295505 4.955130 2.476302 42 H 2.492787 7.493914 8.823885 10.686081 8.984324 43 H 3.219985 6.969511 8.507395 10.579524 9.580586 41 42 43 41 H 0.000000 42 H 6.645183 0.000000 43 H 7.209351 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251278 0.0642728 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1498993311 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1157735738 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000010 0.000014 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3147 2956. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2608 590. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001696 -0.000000327 0.000000138 2 9 -0.000000125 -0.000002560 -0.000000181 3 9 -0.000001360 0.000001107 -0.000000085 4 8 0.000001563 0.000000626 0.000000119 5 1 0.000001762 0.000000588 0.000000225 6 7 0.000000450 0.000001876 0.000000161 7 7 0.000001360 0.000001340 0.000000195 8 7 0.000000591 0.000001823 0.000000247 9 7 -0.000000033 0.000000047 -0.000000044 10 7 -0.000001781 -0.000001401 -0.000000237 11 6 0.000001222 0.000001351 0.000000236 12 6 -0.000000027 0.000002118 0.000000107 13 6 0.000000456 0.000001956 0.000000160 14 6 0.000000384 0.000000702 0.000000127 15 6 -0.000000106 0.000000231 0.000000037 16 6 0.000000145 -0.000000945 -0.000000045 17 6 -0.000000565 -0.000001731 -0.000000194 18 6 -0.000001542 -0.000001394 -0.000000263 19 6 -0.000001782 -0.000000561 -0.000000193 20 6 -0.000001265 0.000000195 -0.000000065 21 6 0.000000199 0.000000661 0.000000020 22 6 0.000000443 0.000000186 0.000000056 23 6 0.000001465 -0.000000687 0.000000072 24 6 0.000000470 -0.000000491 0.000000036 25 6 0.000000038 -0.000000659 -0.000000050 26 6 0.000000580 -0.000000983 -0.000000020 27 6 0.000000121 -0.000001151 -0.000000064 28 6 -0.000000921 -0.000001030 -0.000000137 29 6 -0.000001474 -0.000000716 -0.000000156 30 6 -0.000000997 -0.000000525 -0.000000123 31 6 -0.000001358 -0.000001268 -0.000000275 32 1 0.000001749 0.000001061 0.000000232 33 1 -0.000000676 0.000002507 0.000000132 34 1 0.000000912 -0.000001115 0.000000001 35 1 -0.000002005 -0.000002081 -0.000000311 36 1 -0.000000506 0.000001123 0.000000063 37 1 0.000001997 -0.000001062 0.000000102 38 1 0.000001342 -0.000001072 0.000000041 39 1 0.000000526 -0.000001426 -0.000000064 40 1 -0.000002231 -0.000000621 -0.000000242 41 1 -0.000001405 -0.000000262 -0.000000150 42 1 -0.000000294 0.000002190 0.000000130 43 1 0.000000982 0.000002381 0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002560 RMS 0.000001007 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 0.000000018 Search for a local minimum. Step number 155 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= -1.26D-10 DEPred=-3.14D-11 R= 4.03D+00 Trust test= 4.03D+00 RLast= 9.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-4.29209122D-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= 2.09846836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 0.00000 0.00000 2.79506 R24 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73731 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 -0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86583 A3 1.79405 -0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94978 -0.00000 0.00000 -0.00000 -0.00000 1.94978 A9 2.00075 0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 -0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 -0.00000 0.00000 -0.00000 -0.00000 1.90511 A18 1.96091 -0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00702 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 -0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 -0.00000 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0.00000 -2.58420 D41 2.44758 0.00000 0.00000 0.00000 0.00000 2.44758 D42 -0.10266 0.00000 0.00000 0.00000 0.00000 -0.10266 D43 0.07934 -0.00000 0.00000 -0.00000 -0.00000 0.07934 D44 2.67346 -0.00000 0.00000 -0.00000 -0.00000 2.67346 D45 -2.39485 -0.00000 0.00000 -0.00000 -0.00000 -2.39485 D46 0.19927 -0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89189 -0.00000 0.00000 -0.00000 -0.00000 -2.89189 D48 0.26652 -0.00000 0.00000 -0.00000 -0.00000 0.26651 D49 -0.27040 -0.00000 0.00000 -0.00000 -0.00000 -0.27040 D50 2.88801 -0.00000 0.00000 -0.00000 -0.00000 2.88801 D51 2.28730 0.00000 0.00000 -0.00000 -0.00000 2.28730 D52 -0.83748 0.00000 0.00000 -0.00000 -0.00000 -0.83748 D53 0.05085 0.00000 0.00000 0.00000 0.00000 0.05085 D54 3.08343 -0.00000 0.00000 0.00000 0.00000 3.08344 D55 -2.52205 0.00000 0.00000 0.00000 0.00000 -2.52205 D56 0.51053 0.00000 0.00000 0.00000 0.00000 0.51054 D57 1.21008 0.00000 0.00000 0.00000 0.00000 1.21008 D58 -2.04052 0.00000 0.00000 0.00000 0.00000 -2.04052 D59 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-0.00685 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12460 0.00000 0.00000 0.00000 0.00000 3.12460 D100 -0.01075 0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.757552D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702830 5.253449 7.299971 2 9 0 -1.095079 8.018686 3.886565 3 9 0 3.921112 9.708297 4.018121 4 8 0 3.114612 5.637905 4.848992 5 1 0 3.291266 5.419320 3.912306 6 7 0 5.239032 7.464284 0.932093 7 7 0 4.373504 6.037485 2.444590 8 7 0 4.968095 7.082808 3.068169 9 7 0 2.058778 7.509283 8.470585 10 7 0 -0.511621 9.399485 15.388734 11 6 0 4.559919 6.315736 1.166712 12 6 0 5.473111 7.920361 2.151362 13 6 0 4.956312 7.167539 4.518578 14 6 0 3.554941 6.926161 5.049158 15 6 0 2.442614 8.032166 4.944368 16 6 0 1.083247 7.559926 4.602604 17 6 0 0.139075 8.436325 4.210690 18 6 0 0.379397 9.855933 4.369380 19 6 0 1.668150 10.259545 4.336053 20 6 0 2.682262 9.397528 4.456939 21 6 0 3.103846 7.548854 6.300876 22 6 0 2.322989 6.880700 7.361963 23 6 0 1.047536 5.474355 8.868852 24 6 0 1.335537 6.724885 9.341059 25 6 0 0.939869 7.282839 10.648899 26 6 0 0.403797 6.470895 11.656235 27 6 0 0.026619 7.010279 12.875415 28 6 0 0.187922 8.381319 13.106380 29 6 0 0.728985 9.202091 12.110921 30 6 0 1.100586 8.651691 10.894324 31 6 0 -0.198944 8.944580 14.368681 32 1 0 4.193122 5.666417 0.385235 33 1 0 5.989603 8.831754 2.412236 34 1 0 0.852074 6.506170 4.686054 35 1 0 -0.453390 10.488344 4.671733 36 1 0 3.744828 8.323881 6.708292 37 1 0 0.485817 4.683673 9.344109 38 1 0 0.287339 5.404434 11.498544 39 1 0 -0.386219 6.374535 13.650237 40 1 0 0.854513 10.263511 12.292106 41 1 0 1.520088 9.280991 10.118690 42 1 0 5.344791 8.140608 4.805527 43 1 0 5.602132 6.386971 4.928662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208278 0.000000 3 F 5.961290 5.294739 0.000000 4 O 2.854511 4.931114 4.231889 0.000000 5 H 3.745252 5.098763 4.336269 0.977940 0.000000 6 N 7.611990 7.011222 4.036840 4.815696 4.105770 7 N 5.596600 5.992483 4.019393 2.743287 1.925502 8 N 5.649483 6.189323 2.981907 2.948640 2.508290 9 N 2.566286 5.587445 5.303621 4.211031 5.163805 10 N 9.355292 11.599436 12.208003 11.763724 12.728395 11 C 6.848962 6.502049 4.477507 4.013422 3.154573 12 C 6.916330 6.794242 3.014997 4.248451 3.757204 13 C 4.688820 6.143551 2.788825 2.416777 2.489219 14 C 3.360720 4.916088 2.989548 1.376066 1.905918 15 C 3.717177 3.692479 2.419361 2.488607 2.934676 16 C 3.602708 2.338434 3.607020 2.807369 3.151833 17 C 4.703156 1.342615 3.994847 4.134297 4.373518 18 C 5.614507 2.404717 3.562152 5.050068 5.326484 19 C 5.817818 3.585934 2.341109 4.869797 5.122679 20 C 5.120108 4.061383 1.350514 3.804655 4.061238 21 C 2.868783 4.866273 3.246858 2.399960 3.205512 22 C 1.742523 5.005656 4.661607 2.913113 3.869538 23 C 1.714526 5.990626 7.050766 4.523144 5.441020 24 C 2.542846 6.110099 6.627187 4.952302 5.916141 25 C 3.989468 7.100116 7.664065 6.408919 7.374514 26 C 4.706028 8.062881 9.010719 7.374343 8.331369 27 C 6.081259 9.114522 10.044802 8.708765 9.670904 28 C 6.767045 9.315716 9.914335 9.180211 10.145696 29 C 6.299634 8.506920 8.714318 8.433875 9.385730 30 C 4.982983 7.370910 7.506927 7.048776 7.999742 31 C 8.198039 10.561017 11.166568 10.608404 11.573452 32 H 7.361091 6.764433 5.441382 4.592289 3.648922 33 H 7.420960 7.281995 2.761494 4.940043 4.601732 34 H 3.020870 2.591967 4.485392 2.428891 2.780213 35 H 6.241878 2.669731 4.491319 6.024021 6.347770 36 H 3.734621 5.610702 3.030628 3.326956 4.057060 37 H 2.446276 6.588348 8.087908 5.294072 6.157613 38 H 4.433332 8.166248 9.363988 7.229421 8.159338 39 H 6.778409 9.926480 11.065475 9.500544 10.452923 40 H 7.123327 8.915900 8.841444 9.050096 9.981232 41 H 4.919316 6.875456 6.569967 6.601841 7.521222 42 H 5.274639 6.506249 2.259318 3.352478 3.524233 43 H 4.702396 6.971448 3.832247 2.599077 2.703596 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181987 6.620934 6.150781 0.000000 10 N 15.678313 14.237920 13.681761 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410903 12 C 1.322655 2.200078 1.340549 7.194390 14.602495 13 C 3.609829 2.432717 1.452929 4.912317 12.370941 14 C 4.480621 2.871161 2.438413 3.779511 11.382491 15 C 4.923495 3.735770 3.286253 3.585379 10.939919 16 C 5.545481 4.219081 4.204067 3.989424 11.057494 17 C 6.140328 5.177251 5.143617 4.763547 11.238316 18 C 6.414903 5.851346 5.517202 5.014675 11.064737 19 C 5.670241 5.359325 4.752769 4.981053 11.298357 20 C 4.764352 4.266116 3.537180 4.479237 11.388812 21 C 5.778409 4.332114 3.760720 2.408604 9.954175 22 C 7.084286 5.394088 5.047187 1.301525 8.877406 23 C 9.193509 7.256055 7.183720 2.306980 7.768299 24 C 9.300253 7.567235 7.257598 1.376982 6.865847 25 C 10.626950 8.980615 8.586856 2.459326 5.390087 26 C 11.805657 10.039961 9.744851 3.737054 4.831788 27 C 13.039108 11.342127 10.982054 4.876597 3.509242 28 C 13.212416 11.691296 11.193831 5.074558 2.595219 29 C 12.178945 10.804407 10.209445 4.229184 3.510288 30 C 10.852775 9.431016 8.869482 2.845652 4.833025 31 C 14.570682 13.097421 12.564476 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562971 16.160921 33 H 2.150385 3.228120 2.128975 7.341929 14.525073 34 H 5.852829 4.200511 4.460010 4.096956 11.170421 35 H 7.452082 6.933197 6.600120 5.442157 10.772331 36 H 6.027938 4.878729 4.035733 2.571383 9.727505 37 H 10.054197 8.034319 8.076762 3.349824 7.731187 38 H 11.849563 9.953471 9.787627 4.091078 5.633147 39 H 13.949272 12.179289 11.880676 5.839045 3.491192 40 H 12.494383 11.279015 10.588647 4.862104 3.493132 41 H 10.075939 8.806483 8.150497 2.478989 5.649358 42 H 3.933459 3.307650 2.068635 4.962772 12.160863 43 H 4.155119 2.793256 2.085096 5.134215 12.484643 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056598 3.614559 1.517768 0.000000 15 C 4.658304 4.122778 2.692128 1.572100 0.000000 16 C 5.043869 5.040775 3.893798 2.590432 1.479085 17 C 5.771184 5.740993 4.991030 3.827762 2.451106 18 C 6.345616 5.883194 5.310166 4.373756 2.813112 19 C 5.827579 4.972161 4.517280 3.896145 2.435377 20 C 4.883506 3.909802 3.185586 2.686997 1.469433 21 C 5.477259 4.792693 2.598772 1.469024 1.584592 22 C 6.610913 6.176936 3.886066 2.620847 2.680475 23 C 8.506922 8.407933 6.088538 4.794256 4.887761 24 C 8.796817 8.380956 6.046675 4.835978 4.718632 25 C 10.195682 9.652195 7.329799 6.190552 5.946546 26 C 11.283949 10.869292 8.494519 7.334197 7.186340 27 C 12.574853 12.062249 9.703780 8.585245 8.353609 28 C 12.881640 12.172022 9.897532 8.852860 8.474902 29 C 11.949176 11.105962 8.924874 7.939420 7.460880 30 C 10.585372 9.802714 7.597333 6.570181 6.130809 31 C 14.277590 13.508669 11.258733 10.247887 9.829954 32 H 1.080213 3.136533 4.463221 4.873028 5.426485 33 H 3.150503 1.079563 2.876452 4.063523 4.430820 34 H 5.115676 5.456976 4.160556 2.759298 2.219280 35 H 7.404667 6.933269 6.349494 5.375715 3.807096 36 H 5.950305 4.890338 2.756750 2.177707 2.211851 37 H 9.280720 9.331927 7.031406 5.735406 5.865081 38 H 11.217494 10.981436 8.580663 7.388333 7.382913 39 H 13.427811 12.997902 10.609368 9.477109 9.302805 40 H 12.372929 11.386681 9.318667 8.419651 7.841570 41 H 9.908140 8.997557 6.901853 5.948615 5.402243 42 H 4.145740 2.666378 1.086333 2.176649 2.907519 43 H 3.904299 3.175111 1.092950 2.120433 3.562228 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639521 3.734481 4.059053 3.642746 2.644888 22 C 3.100382 4.137629 4.645978 4.582744 3.860397 23 C 4.748869 5.594376 6.315843 6.620383 6.126059 24 C 4.818080 5.539064 5.952751 6.136329 5.728116 25 C 6.054339 6.589563 6.809354 7.017350 6.771131 26 C 7.169473 7.705137 8.034757 8.338916 8.098546 27 C 8.358108 8.782011 8.976348 9.282945 9.144514 28 C 8.590139 8.895994 8.862635 9.090514 9.059097 29 C 7.693961 7.959149 7.776964 7.902456 7.901704 30 C 6.385765 6.755875 6.674219 6.776300 6.670674 31 C 9.946735 10.176314 10.057388 10.289257 10.331948 32 H 5.571616 6.224290 6.926034 6.563632 5.725614 33 H 5.521557 6.133472 6.029408 4.941115 3.929303 34 H 1.082038 2.111832 3.397737 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478730 4.387723 4.375364 3.699581 2.711154 37 H 5.577780 6.368251 7.177153 7.587416 7.136472 38 H 7.268673 7.894755 8.405313 8.762421 8.441840 39 H 9.242518 9.676361 9.941861 10.298920 10.152378 40 H 8.154148 8.316235 7.947417 7.997550 8.091998 41 H 5.794834 6.125776 5.889507 5.866718 5.780974 42 H 4.305708 5.247929 5.271404 4.269425 2.964865 43 H 4.680006 5.878803 6.294716 5.551957 4.220382 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093614 4.721441 3.029355 2.508523 1.400482 27 C 7.279008 5.973965 4.410655 3.779734 2.421918 28 C 7.450536 6.309413 5.210183 4.270648 2.794868 29 C 6.490746 5.521079 4.950606 3.765182 2.421881 30 C 5.131186 4.136212 3.768396 2.486044 1.399935 31 C 8.828701 7.727473 6.621502 5.706020 4.230254 32 H 6.302769 7.324385 9.050047 9.460070 10.887574 33 H 5.009486 6.461460 8.796820 8.608589 9.784763 34 H 2.960628 3.076419 4.312615 4.685152 6.013855 35 H 4.893735 5.287789 6.708851 6.258314 6.924085 36 H 1.085133 2.128775 4.479197 3.910618 4.947722 37 H 4.931998 3.482963 1.080081 2.211014 2.943520 38 H 6.288641 4.840923 2.738260 2.738075 2.162429 39 H 8.220260 6.865740 5.072239 4.653622 3.404636 40 H 6.951526 6.156797 5.889987 4.632703 3.404676 41 H 4.481551 3.742405 4.034337 2.678142 2.147181 42 H 2.758273 4.153796 6.487366 6.216867 7.367775 43 H 3.078047 4.113089 6.091167 6.147134 7.433733 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918120 13.235192 13.610284 12.727645 11.354144 33 H 11.055605 12.180028 12.174855 11.039735 9.791870 34 H 6.984670 8.246281 8.652119 7.900114 6.573252 35 H 8.102958 8.923438 8.717460 7.641595 6.671490 36 H 6.251254 7.320112 7.320546 6.249397 4.962090 37 H 2.923494 4.253714 5.283560 5.303818 4.304216 38 H 1.084329 2.131311 3.384798 3.871984 3.401637 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871190 3.392692 2.145006 1.083332 42 H 8.610084 9.730554 9.775243 8.706388 7.439618 43 H 8.502350 9.727576 10.008304 9.124544 7.809097 31 32 33 34 35 31 C 0.000000 32 H 15.019099 0.000000 33 H 13.463559 4.165985 0.000000 34 H 10.040107 5.510429 6.080525 0.000000 35 H 9.822360 7.950793 7.025794 4.190722 0.000000 36 H 8.638296 6.873437 4.873710 3.970081 5.143686 37 H 6.623485 9.745322 9.774922 5.015289 7.510487 38 H 4.583316 11.782589 11.261587 6.924072 8.544014 39 H 2.675138 14.051051 13.152250 9.050264 9.876309 40 H 2.676101 13.192921 11.226349 8.483493 7.735067 41 H 4.596810 10.721493 8.920080 6.136727 5.917910 42 H 11.083017 5.194896 2.573191 4.782276 6.256889 43 H 11.371359 4.811157 3.529802 4.757743 7.318239 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589683 2.280456 0.000000 39 H 8.309999 4.707674 2.454497 0.000000 40 H 6.579898 6.321489 4.956013 4.302101 0.000000 41 H 4.182863 4.775461 4.295505 4.955130 2.476302 42 H 2.492787 7.493914 8.823885 10.686083 8.984329 43 H 3.219982 6.969510 8.507394 10.579525 9.580593 41 42 43 41 H 0.000000 42 H 6.645188 0.000000 43 H 7.209357 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251281 0.0642729 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1500431411 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1159173822 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1526. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2681 636. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1526. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2879 1872. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 2 cycles NFock= 2 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 0.000001640 -0.000000333 0.000000118 2 9 -0.000000115 -0.000002598 -0.000000226 3 9 -0.000001379 0.000001117 0.000000018 4 8 0.000001572 0.000000610 0.000000147 5 1 0.000001762 0.000000617 0.000000222 6 7 0.000000428 0.000001895 0.000000099 7 7 0.000001372 0.000001334 0.000000239 8 7 0.000000552 0.000001785 0.000000168 9 7 -0.000000026 0.000000033 0.000000010 10 7 -0.000001756 -0.000001394 -0.000000203 11 6 0.000001248 0.000001389 0.000000281 12 6 0.000000004 0.000002075 0.000000153 13 6 0.000000411 0.000001910 0.000000162 14 6 0.000000500 0.000000760 0.000000154 15 6 -0.000000159 0.000000226 -0.000000014 16 6 0.000000133 -0.000000944 -0.000000020 17 6 -0.000000540 -0.000001621 -0.000000183 18 6 -0.000001462 -0.000001493 -0.000000255 19 6 -0.000001790 -0.000000568 -0.000000199 20 6 -0.000001314 0.000000220 -0.000000128 21 6 0.000000159 0.000000634 0.000000049 22 6 0.000000462 0.000000144 0.000000054 23 6 0.000001474 -0.000000660 0.000000050 24 6 0.000000499 -0.000000471 0.000000025 25 6 0.000000021 -0.000000634 -0.000000060 26 6 0.000000527 -0.000000971 -0.000000042 27 6 0.000000093 -0.000001081 -0.000000047 28 6 -0.000000908 -0.000001041 -0.000000106 29 6 -0.000001451 -0.000000747 -0.000000094 30 6 -0.000000958 -0.000000544 -0.000000113 31 6 -0.000001363 -0.000001301 -0.000000358 32 1 0.000001751 0.000001066 0.000000230 33 1 -0.000000674 0.000002520 0.000000126 34 1 0.000000903 -0.000001137 0.000000007 35 1 -0.000002018 -0.000002054 -0.000000358 36 1 -0.000000534 0.000001135 0.000000040 37 1 0.000001999 -0.000001070 0.000000096 38 1 0.000001334 -0.000001077 0.000000034 39 1 0.000000528 -0.000001426 -0.000000073 40 1 -0.000002219 -0.000000625 -0.000000245 41 1 -0.000001395 -0.000000262 -0.000000150 42 1 -0.000000298 0.000002199 0.000000130 43 1 0.000000987 0.000002385 0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002598 RMS 0.000001005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000046 Search for a local minimum. Step number 156 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 Trust test= 0.00D+00 RLast= 2.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-5.91311199D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846835D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005232 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 -0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 -0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79506 0.00000 0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54456 -0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 -0.00000 0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 -0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 -0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94978 0.00000 0.00000 0.00000 0.00000 1.94978 A9 2.00075 0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 -0.00000 0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 -0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 -0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92536 A16 1.88917 -0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 -0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 -0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87636 0.00000 0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 0.00000 0.00000 -0.00000 -0.00000 2.00702 A23 2.00702 0.00000 0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 -0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 -0.00000 0.00000 0.00000 0.00000 2.11062 A26 2.02757 -0.00000 0.00000 -0.00000 -0.00000 2.02757 A27 2.16568 0.00000 0.00000 -0.00000 -0.00000 2.16568 A28 1.94970 -0.00000 0.00000 0.00000 0.00000 1.94971 A29 2.07594 0.00000 0.00000 0.00001 0.00001 2.07595 A30 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09360 A31 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A32 2.08227 -0.00000 0.00000 0.00000 0.00000 2.08227 A33 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A34 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A36 2.08248 -0.00000 0.00000 0.00000 0.00000 2.08248 A37 2.03575 0.00000 0.00000 0.00000 0.00000 2.03576 A38 2.06335 -0.00000 0.00000 -0.00000 -0.00000 2.06335 A39 2.16898 0.00000 0.00000 -0.00000 -0.00000 2.16897 A40 2.12817 0.00000 0.00000 -0.00000 -0.00000 2.12817 A41 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 A42 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A43 2.10084 0.00000 0.00000 0.00000 0.00000 2.10085 A44 2.19279 0.00000 0.00000 0.00000 0.00000 2.19279 A45 2.02782 -0.00000 0.00000 -0.00000 -0.00000 2.02781 A46 2.13211 0.00000 0.00000 0.00001 0.00001 2.13212 A47 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92843 A48 1.94508 -0.00000 0.00000 -0.00000 -0.00000 1.94508 A49 1.99223 0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19564 0.00000 0.00000 0.00000 0.00000 2.19564 A51 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A52 1.93193 0.00000 0.00000 0.00000 0.00000 1.93193 A53 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A54 2.24860 -0.00000 0.00000 0.00000 0.00000 2.24860 A55 1.99686 -0.00000 0.00000 -0.00000 -0.00000 1.99686 A56 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A57 2.20841 0.00000 0.00000 0.00000 0.00000 2.20841 A58 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A59 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 -0.00000 0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A62 2.10217 0.00000 0.00000 0.00000 0.00000 2.10217 A63 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A67 2.09649 -0.00000 0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A70 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A71 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A74 2.07937 -0.00000 0.00000 0.00000 0.00000 2.07937 A75 2.09622 0.00000 0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 -0.00000 0.00000 0.00000 0.00000 3.14138 A77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D2 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D3 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D4 3.12252 0.00000 0.00000 0.00000 0.00000 3.12252 D5 -0.85006 0.00000 0.00000 -0.00000 -0.00000 -0.85006 D6 1.68446 -0.00000 0.00000 -0.00001 -0.00001 1.68445 D7 2.90723 0.00000 0.00000 -0.00001 -0.00001 2.90722 D8 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D9 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D10 0.00716 -0.00000 0.00000 -0.00000 -0.00000 0.00716 D11 -3.13135 0.00000 0.00000 -0.00000 -0.00000 -3.13135 D12 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D13 3.11911 0.00000 0.00000 -0.00000 -0.00000 3.11911 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13676 0.00000 0.00000 0.00000 0.00000 -3.13676 D16 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D17 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D18 -3.12111 -0.00000 0.00000 0.00000 0.00000 -3.12111 D19 0.01754 -0.00000 0.00000 0.00000 0.00000 0.01754 D20 -0.84123 -0.00000 0.00000 0.00000 0.00000 -0.84123 D21 -2.99319 -0.00000 0.00000 0.00000 0.00000 -2.99318 D22 1.21680 -0.00000 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-0.00000 -0.00000 -2.58420 D41 2.44758 -0.00000 0.00000 -0.00001 -0.00001 2.44757 D42 -0.10266 0.00000 0.00000 -0.00001 -0.00001 -0.10267 D43 0.07934 -0.00000 0.00000 0.00001 0.00001 0.07935 D44 2.67346 -0.00000 0.00000 0.00000 0.00000 2.67346 D45 -2.39485 -0.00000 0.00000 0.00001 0.00001 -2.39484 D46 0.19927 -0.00000 0.00000 0.00000 0.00000 0.19927 D47 -2.89189 0.00000 0.00000 0.00001 0.00001 -2.89187 D48 0.26651 -0.00000 0.00000 0.00001 0.00001 0.26653 D49 -0.27040 0.00000 0.00000 0.00001 0.00001 -0.27039 D50 2.88801 -0.00000 0.00000 0.00000 0.00000 2.88801 D51 2.28730 0.00000 0.00000 0.00001 0.00001 2.28731 D52 -0.83748 0.00000 0.00000 0.00001 0.00001 -0.83747 D53 0.05085 -0.00000 0.00000 -0.00002 -0.00002 0.05083 D54 3.08344 -0.00000 0.00000 -0.00001 -0.00001 3.08342 D55 -2.52205 -0.00000 0.00000 -0.00001 -0.00001 -2.52206 D56 0.51054 -0.00000 0.00000 -0.00001 -0.00001 0.51053 D57 1.21008 -0.00000 0.00000 -0.00002 -0.00002 1.21006 D58 -2.04052 -0.00000 0.00000 -0.00002 -0.00002 -2.04054 D59 -0.22674 -0.00000 0.00000 -0.00001 -0.00001 -0.22675 D60 -2.56739 -0.00000 0.00000 -0.00001 -0.00001 -2.56739 D61 2.28238 -0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 -0.00000 0.00000 0.00000 0.00000 -0.05827 D63 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13134 D64 -0.20466 -0.00000 0.00000 -0.00000 -0.00000 -0.20466 D65 -0.02725 -0.00000 0.00000 0.00000 0.00000 -0.02725 D66 2.91993 0.00000 0.00000 0.00000 0.00000 2.91993 D67 -2.84012 0.00000 0.00000 -0.00000 -0.00000 -2.84012 D68 0.47926 -0.00000 0.00000 -0.00000 -0.00000 0.47926 D69 0.49219 -0.00000 0.00000 -0.00000 -0.00000 0.49219 D70 -2.47161 -0.00000 0.00000 -0.00000 -0.00000 -2.47161 D71 -0.25770 0.00000 0.00000 0.00000 0.00000 -0.25770 D72 2.69418 0.00000 0.00000 0.00000 0.00000 2.69418 D73 2.77576 -0.00000 0.00000 0.00001 0.00001 2.77577 D74 -0.25339 -0.00000 0.00000 0.00000 0.00000 -0.25339 D75 -0.06650 -0.00000 0.00000 -0.00004 -0.00004 -0.06655 D76 3.05889 -0.00000 0.00000 -0.00004 -0.00004 3.05885 D77 1.26681 -0.00000 0.00000 -0.00004 -0.00004 1.26678 D78 -1.89098 -0.00000 0.00000 -0.00004 -0.00004 -1.89101 D79 -2.68236 -0.00000 0.00000 -0.00004 -0.00004 -2.68239 D80 0.44304 -0.00000 0.00000 -0.00003 -0.00003 0.44300 D81 0.00812 0.00000 0.00000 0.00000 0.00000 0.00812 D82 3.13974 0.00000 0.00000 0.00001 0.00001 3.13974 D83 -3.12163 -0.00000 0.00000 -0.00000 -0.00000 -3.12164 D84 0.00998 0.00000 0.00000 -0.00000 -0.00000 0.00998 D85 -2.95348 -0.00000 0.00000 -0.00003 -0.00003 -2.95351 D86 0.18851 -0.00000 0.00000 -0.00003 -0.00003 0.18848 D87 0.19850 -0.00000 0.00000 -0.00004 -0.00004 0.19847 D88 -2.94269 -0.00000 0.00000 -0.00004 -0.00004 -2.94272 D89 -3.13238 -0.00000 0.00000 -0.00000 -0.00000 -3.13238 D90 0.02164 -0.00000 0.00000 -0.00000 -0.00000 0.02163 D91 0.00881 -0.00000 0.00000 -0.00000 -0.00000 0.00881 D92 -3.12036 -0.00000 0.00000 -0.00000 -0.00000 -3.12036 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13436 D94 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00619 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12460 -0.00000 0.00000 0.00000 0.00000 3.12460 D100 -0.01075 -0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.958175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702774 5.253473 7.299957 2 9 0 -1.095071 8.018625 3.886456 3 9 0 3.921096 9.708307 4.018139 4 8 0 3.114619 5.637909 4.849008 5 1 0 3.291282 5.419322 3.912324 6 7 0 5.239056 7.464295 0.932118 7 7 0 4.373524 6.037495 2.444612 8 7 0 4.968104 7.082823 3.068194 9 7 0 2.058758 7.509291 8.470589 10 7 0 -0.511528 9.399463 15.388786 11 6 0 4.559948 6.315744 1.166735 12 6 0 5.473123 7.920376 2.151388 13 6 0 4.956307 7.167558 4.518602 14 6 0 3.554932 6.926172 5.049168 15 6 0 2.442593 8.032163 4.944353 16 6 0 1.083240 7.559903 4.602562 17 6 0 0.139068 8.436285 4.210609 18 6 0 0.379368 9.855897 4.369286 19 6 0 1.668117 10.259528 4.335992 20 6 0 2.682235 9.397525 4.456918 21 6 0 3.103812 7.548870 6.300874 22 6 0 2.322954 6.880715 7.361959 23 6 0 1.047491 5.474374 8.868844 24 6 0 1.335513 6.724896 9.341060 25 6 0 0.939865 7.282843 10.648910 26 6 0 0.403755 6.470904 11.656229 27 6 0 0.026600 7.010281 12.875420 28 6 0 0.187967 8.381309 13.106412 29 6 0 0.729067 9.202076 12.110969 30 6 0 1.100644 8.651683 10.894361 31 6 0 -0.198874 8.944563 14.368724 32 1 0 4.193160 5.666421 0.385257 33 1 0 5.989608 8.831772 2.412264 34 1 0 0.852078 6.506146 4.686018 35 1 0 -0.453436 10.488303 4.671605 36 1 0 3.744778 8.323910 6.708291 37 1 0 0.485769 4.683693 9.344098 38 1 0 0.287246 5.404452 11.498518 39 1 0 -0.386267 6.374541 13.650228 40 1 0 0.854644 10.263487 12.292175 41 1 0 1.520174 9.280979 10.118740 42 1 0 5.344777 8.140630 4.805552 43 1 0 5.602128 6.386995 4.928695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208262 0.000000 3 F 5.961277 5.294743 0.000000 4 O 2.854514 4.931106 4.231889 0.000000 5 H 3.745253 5.098739 4.336272 0.977940 0.000000 6 N 7.611990 7.011174 4.036847 4.815697 4.105773 7 N 5.596603 5.992439 4.019396 2.743287 1.925504 8 N 5.649489 6.189295 2.981910 2.948640 2.508292 9 N 2.566286 5.587516 5.303610 4.211029 5.163803 10 N 9.355294 11.599605 12.207996 11.763722 12.728396 11 C 6.848961 6.501994 4.477512 4.013423 3.154575 12 C 6.916333 6.794210 3.015003 4.248452 3.757207 13 C 4.688831 6.143541 2.788822 2.416776 2.489219 14 C 3.360724 4.916084 2.989544 1.376067 1.905918 15 C 3.717166 3.692478 2.419360 2.488606 2.934672 16 C 3.602691 2.338434 3.607023 2.807365 3.151820 17 C 4.703141 1.342615 3.994849 4.134291 4.373499 18 C 5.614494 2.404717 3.562152 5.050065 5.326468 19 C 5.817807 3.585936 2.341109 4.869796 5.122671 20 C 5.120096 4.061383 1.350514 3.804655 4.061234 21 C 2.868784 4.866282 3.246844 2.399959 3.205509 22 C 1.742522 5.005683 4.661595 2.913113 3.869536 23 C 1.714526 5.990658 7.050754 4.523145 5.441021 24 C 2.542847 6.110170 6.627177 4.952302 5.916142 25 C 3.989469 7.100220 7.664055 6.408918 7.374515 26 C 4.706028 8.062958 9.010710 7.374343 8.331369 27 C 6.081260 9.114625 10.044793 8.708764 9.670904 28 C 6.767046 9.315863 9.914327 9.180210 10.145697 29 C 6.299636 8.507095 8.714311 8.433874 9.385732 30 C 4.982985 7.371070 7.506919 7.048775 7.999744 31 C 8.198041 10.561178 11.166560 10.608402 11.573453 32 H 7.361088 6.764366 5.441387 4.592290 3.648924 33 H 7.420964 7.281972 2.761501 4.940044 4.601735 34 H 3.020852 2.591965 4.485396 2.428887 2.780199 35 H 6.241868 2.669730 4.491319 6.024019 6.347755 36 H 3.734626 5.610712 3.030604 3.326955 4.057058 37 H 2.446275 6.588375 8.087895 5.294074 6.157614 38 H 4.433332 8.166284 9.363979 7.229421 8.159338 39 H 6.778410 9.926564 11.065465 9.500543 10.452922 40 H 7.123328 8.916104 8.841438 9.050094 9.981235 41 H 4.919318 6.875639 6.569960 6.601840 7.521225 42 H 5.274648 6.506248 2.259313 3.352477 3.524233 43 H 4.702416 6.971438 3.832243 2.599073 2.703592 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181984 6.620931 6.150776 0.000000 10 N 15.678308 14.237914 13.681746 7.618436 0.000000 11 C 1.354770 1.321040 2.090585 7.811964 15.410902 12 C 1.322655 2.200078 1.340549 7.194385 14.602481 13 C 3.609829 2.432717 1.452929 4.912308 12.370915 14 C 4.480619 2.871158 2.438412 3.779509 11.382485 15 C 4.923485 3.735760 3.286248 3.585396 10.939951 16 C 5.545457 4.219057 4.204052 3.989465 11.057572 17 C 6.140288 5.177215 5.143594 4.763608 11.238444 18 C 6.414862 5.851312 5.517181 5.014738 11.064872 19 C 5.670210 5.359301 4.752755 4.981094 11.298444 20 C 4.764338 4.266103 3.537173 4.479253 11.388849 21 C 5.778404 4.332110 3.760719 2.408603 9.954171 22 C 7.084283 5.394086 5.047186 1.301525 8.877405 23 C 9.193509 7.256056 7.183721 2.306980 7.768301 24 C 9.300251 7.567234 7.257595 1.376982 6.865847 25 C 10.626948 8.980613 8.586849 2.459326 5.390088 26 C 11.805656 10.039960 9.744849 3.737056 4.831788 27 C 13.039106 11.342125 10.982049 4.876598 3.509242 28 C 13.212412 11.691293 11.193820 5.074557 2.595219 29 C 12.178941 10.804402 10.209430 4.229180 3.510288 30 C 10.852771 9.431012 8.869468 2.845648 4.833024 31 C 14.570677 13.097416 12.564462 6.476488 1.159833 32 H 2.150652 2.100279 3.131275 8.562969 16.160927 33 H 2.150385 3.228120 2.128976 7.341923 14.525053 34 H 5.852811 4.200490 4.459998 4.096994 11.170494 35 H 7.452036 6.933162 6.600100 5.442234 10.772508 36 H 6.027933 4.878726 4.035732 2.571373 9.727484 37 H 10.054197 8.034321 8.076764 3.349824 7.731193 38 H 11.849565 9.953473 9.787632 4.091083 5.633146 39 H 13.949271 12.179288 11.880674 5.839047 3.491193 40 H 12.494376 11.279008 10.588626 4.862099 3.493131 41 H 10.075934 8.806477 8.150480 2.478982 5.649357 42 H 3.933459 3.307650 2.068636 4.962761 12.160830 43 H 4.155120 2.793257 2.085097 5.134202 12.484600 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056595 3.614557 1.517768 0.000000 15 C 4.658292 4.122774 2.692130 1.572101 0.000000 16 C 5.043841 5.040760 3.893794 2.590431 1.479084 17 C 5.771138 5.740966 4.991023 3.827760 2.451106 18 C 6.345571 5.883167 5.310163 4.373756 2.813113 19 C 5.827547 4.972142 4.517280 3.896147 2.435379 20 C 4.883490 3.909794 3.185586 2.686996 1.469433 21 C 5.477254 4.792691 2.598775 1.469024 1.584592 22 C 6.610910 6.176934 3.886066 2.620847 2.680479 23 C 8.506922 8.407934 6.088540 4.794257 4.887762 24 C 8.796816 8.380953 6.046669 4.835977 4.718645 25 C 10.195681 9.652189 7.329787 6.190550 5.946566 26 C 11.283949 10.869290 8.494515 7.334197 7.186353 27 C 12.574853 12.062245 9.703770 8.585245 8.353627 28 C 12.881640 12.172012 9.897512 8.852856 8.474930 29 C 11.949176 11.105948 8.924845 7.939414 7.460915 30 C 10.585372 9.802702 7.597307 6.570176 6.130843 31 C 14.277590 13.508656 11.258710 10.247882 9.829984 32 H 1.080213 3.136532 4.463221 4.873024 5.426470 33 H 3.150503 1.079563 2.876452 4.063523 4.430820 34 H 5.115653 5.456964 4.160552 2.759298 2.219280 35 H 7.404618 6.933242 6.349494 5.375719 3.807098 36 H 5.950300 4.890335 2.756754 2.177706 2.211850 37 H 9.280721 9.331928 7.031409 5.735407 5.865080 38 H 11.217494 10.981441 8.580671 7.388337 7.382917 39 H 13.427811 12.997899 10.609363 9.477109 9.302818 40 H 12.372928 11.386662 9.318630 8.419643 7.841612 41 H 9.908140 8.997541 6.901819 5.948607 5.402285 42 H 4.145739 2.666378 1.086333 2.176649 2.907525 43 H 3.904300 3.175112 1.092950 2.120432 3.562230 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448524 0.000000 19 C 2.775088 2.382840 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639525 3.734490 4.059064 3.642753 2.644886 22 C 3.100397 4.137652 4.646001 4.582758 3.860399 23 C 4.748881 5.594399 6.315865 6.620394 6.126058 24 C 4.818117 5.539121 5.952807 6.136364 5.728128 25 C 6.054391 6.589645 6.809438 7.017403 6.771152 26 C 7.169508 7.705196 8.034819 8.338954 8.098560 27 C 8.358155 8.782089 8.976429 9.282996 9.144534 28 C 8.590209 8.896107 8.862754 9.090590 9.059129 29 C 7.694047 7.959286 7.777109 7.902550 7.901745 30 C 6.385846 6.756003 6.674352 6.776386 6.670712 31 C 9.946810 10.176436 10.057517 10.289339 10.331983 32 H 5.571582 6.224236 6.925980 6.563594 5.725596 33 H 5.521548 6.133455 6.029391 4.941103 3.929300 34 H 1.082038 2.111832 3.397736 3.856983 3.429583 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478733 4.387731 4.375376 3.699587 2.711149 37 H 5.577788 6.368269 7.177170 7.587424 7.136470 38 H 7.268686 7.894782 8.405343 8.762440 8.441845 39 H 9.242554 9.676424 9.941928 10.298963 10.152394 40 H 8.154249 8.316395 7.947590 7.997663 8.092048 41 H 5.794932 6.125927 5.889668 5.866824 5.781021 42 H 4.305710 5.247930 5.271409 4.269431 2.964870 43 H 4.680002 5.878797 6.294715 5.551959 4.220383 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612277 2.217242 1.367388 0.000000 25 C 4.864037 3.588689 2.539838 1.475911 0.000000 26 C 6.093616 4.721443 3.029354 2.508524 1.400482 27 C 7.279009 5.973967 4.410656 3.779735 2.421918 28 C 7.450534 6.309412 5.210186 4.270648 2.794869 29 C 6.490741 5.521077 4.950610 3.765182 2.421881 30 C 5.131180 4.136210 3.768400 2.486044 1.399935 31 C 8.828697 7.727473 6.621504 5.706020 4.230254 32 H 6.302762 7.324381 9.050047 9.460070 10.887576 33 H 5.009485 6.461459 8.796821 8.608585 9.784755 34 H 2.960631 3.076433 4.312629 4.685187 6.013904 35 H 4.893751 5.287820 6.708881 6.258385 6.924192 36 H 1.085133 2.128774 4.479196 3.910611 4.947710 37 H 4.931997 3.482962 1.080081 2.211014 2.943522 38 H 6.288647 4.840927 2.738257 2.738076 2.162429 39 H 8.220262 6.865742 5.072238 4.653623 3.404637 40 H 6.951517 6.156794 5.889991 4.632703 3.404676 41 H 4.481542 3.742401 4.034341 2.678142 2.147181 42 H 2.758277 4.153795 6.487366 6.216859 7.367759 43 H 3.078053 4.113091 6.091171 6.147125 7.433714 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425244 1.399055 0.000000 30 C 2.412860 2.787895 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918120 13.235193 13.610289 12.727652 11.354150 33 H 11.055602 12.180021 12.174841 11.039714 9.791852 34 H 6.984703 8.246325 8.652185 7.900195 6.573328 35 H 8.103039 8.923545 8.717614 7.641783 6.671660 36 H 6.251253 7.320106 7.320529 6.249370 4.962063 37 H 2.923492 4.253715 5.283565 5.303825 4.304223 38 H 1.084329 2.131310 3.384798 3.871983 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871874 3.407225 2.156394 1.084065 2.147629 41 H 3.392165 3.871190 3.392692 2.145006 1.083332 42 H 8.610079 9.730542 9.775217 8.706351 7.439586 43 H 8.502343 9.727560 10.008270 9.124498 7.809055 31 32 33 34 35 31 C 0.000000 32 H 15.019105 0.000000 33 H 13.463542 4.165985 0.000000 34 H 10.040178 5.510400 6.080519 0.000000 35 H 9.822528 7.950734 7.025776 4.190722 0.000000 36 H 8.638277 6.873430 4.873708 3.970084 5.143704 37 H 6.623490 9.745323 9.774923 5.015299 7.510512 38 H 4.583315 11.782587 11.261593 6.924083 8.544056 39 H 2.675138 14.051051 13.152247 9.050298 9.876398 40 H 2.676101 13.192930 11.226322 8.483587 7.735290 41 H 4.596810 10.721501 8.920056 6.136817 5.918113 42 H 11.082988 5.194895 2.573191 4.782277 6.256899 43 H 11.371320 4.811158 3.529802 4.757737 7.318243 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589692 2.280446 0.000000 39 H 8.309998 4.707672 2.454496 0.000000 40 H 6.579863 6.321498 4.956012 4.302101 0.000000 41 H 4.182823 4.775469 4.295505 4.955130 2.476302 42 H 2.492790 7.493915 8.823893 10.686076 8.984282 43 H 3.219992 6.969515 8.507405 10.579517 9.580534 41 42 43 41 H 0.000000 42 H 6.645145 0.000000 43 H 7.209304 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251263 0.0642725 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1489008030 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1147750684 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000001 -0.000007 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3008. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2247 2164. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 640. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2253 2162. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001729 -0.000000318 0.000000196 2 9 -0.000000115 -0.000002542 -0.000000158 3 9 -0.000001356 0.000001126 -0.000000093 4 8 0.000001614 0.000000663 0.000000151 5 1 0.000001741 0.000000524 0.000000174 6 7 0.000000482 0.000001846 0.000000233 7 7 0.000001366 0.000001345 0.000000129 8 7 0.000000645 0.000001847 0.000000238 9 7 -0.000000092 0.000000044 -0.000000124 10 7 -0.000001818 -0.000001419 -0.000000307 11 6 0.000001154 0.000001282 0.000000235 12 6 -0.000000068 0.000002208 0.000000109 13 6 0.000000523 0.000001961 0.000000189 14 6 0.000000186 0.000000519 0.000000125 15 6 -0.000000002 0.000000468 -0.000000055 16 6 0.000000075 -0.000000911 -0.000000056 17 6 -0.000000506 -0.000001849 -0.000000173 18 6 -0.000001454 -0.000001336 -0.000000201 19 6 -0.000001768 -0.000000564 -0.000000159 20 6 -0.000001410 0.000000087 -0.000000151 21 6 0.000000271 0.000000696 0.000000004 22 6 0.000000496 0.000000217 0.000000077 23 6 0.000001482 -0.000000708 0.000000083 24 6 0.000000456 -0.000000527 0.000000069 25 6 0.000000062 -0.000000659 -0.000000027 26 6 0.000000621 -0.000000999 -0.000000052 27 6 0.000000123 -0.000001274 -0.000000072 28 6 -0.000000936 -0.000001092 -0.000000223 29 6 -0.000001429 -0.000000626 -0.000000323 30 6 -0.000001024 -0.000000526 -0.000000129 31 6 -0.000001363 -0.000001164 -0.000000006 32 1 0.000001758 0.000001058 0.000000235 33 1 -0.000000677 0.000002519 0.000000149 34 1 0.000000926 -0.000001101 0.000000004 35 1 -0.000002028 -0.000002069 -0.000000299 36 1 -0.000000513 0.000001110 0.000000085 37 1 0.000001962 -0.000001059 0.000000114 38 1 0.000001379 -0.000001075 0.000000056 39 1 0.000000547 -0.000001439 -0.000000039 40 1 -0.000002286 -0.000000591 -0.000000250 41 1 -0.000001445 -0.000000256 -0.000000144 42 1 -0.000000304 0.000002190 0.000000124 43 1 0.000000999 0.000002392 0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002542 RMS 0.000001013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000064 Search for a local minimum. Step number 157 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 1.94D-10 DEPred=-2.96D-11 R=-6.55D+00 Trust test=-6.55D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-1.10505666D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.39729 0.60271 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003039 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 -0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 -0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 -0.00000 -0.00000 0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 -0.00000 0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79506 0.00000 0.00000 -0.00000 0.00000 2.79506 R24 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 -0.00000 -0.00000 0.00000 0.00000 2.99444 R26 2.54457 -0.00000 -0.00000 0.00000 -0.00000 2.54457 R27 2.04476 -0.00000 -0.00000 0.00000 0.00000 2.04476 R28 2.73731 0.00000 0.00000 -0.00000 0.00000 2.73731 R29 2.55281 -0.00000 -0.00000 0.00000 -0.00000 2.55281 R30 2.05702 0.00000 -0.00000 0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 -0.00000 0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 -0.00000 -0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 -0.00000 -0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 -0.00000 -0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 0.00000 0.00000 -0.00000 0.00000 2.64502 R42 2.04837 0.00000 0.00000 -0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 -0.00000 0.00000 2.71249 R45 2.61926 -0.00000 -0.00000 0.00000 -0.00000 2.61926 R46 2.04859 0.00000 0.00000 -0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 0.00000 0.00000 -0.00000 0.00000 1.55395 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86583 A3 1.79405 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0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 -0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.062799D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702806 5.253459 7.299965 2 9 0 -1.095073 8.018662 3.886514 3 9 0 3.921109 9.708302 4.018135 4 8 0 3.114614 5.637907 4.848998 5 1 0 3.291273 5.419320 3.912314 6 7 0 5.239039 7.464289 0.932104 7 7 0 4.373515 6.037487 2.444600 8 7 0 4.968098 7.082814 3.068180 9 7 0 2.058768 7.509286 8.470587 10 7 0 -0.511578 9.399474 15.388758 11 6 0 4.559932 6.315738 1.166723 12 6 0 5.473113 7.920368 2.151373 13 6 0 4.956309 7.167546 4.518588 14 6 0 3.554937 6.926165 5.049162 15 6 0 2.442605 8.032166 4.944363 16 6 0 1.083245 7.559918 4.602586 17 6 0 0.139074 8.436309 4.210652 18 6 0 0.379387 9.855919 4.369336 19 6 0 1.668139 10.259539 4.336025 20 6 0 2.682252 9.397528 4.456931 21 6 0 3.103831 7.548860 6.300875 22 6 0 2.322973 6.880706 7.361962 23 6 0 1.047516 5.474363 8.868849 24 6 0 1.335525 6.724890 9.341059 25 6 0 0.939866 7.282841 10.648904 26 6 0 0.403781 6.470898 11.656234 27 6 0 0.026614 7.010279 12.875419 28 6 0 0.187942 8.381314 13.106394 29 6 0 0.729017 9.202085 12.110941 30 6 0 1.100607 8.651688 10.894339 31 6 0 -0.198912 8.944572 14.368700 32 1 0 4.193140 5.666417 0.385246 33 1 0 5.989599 8.831764 2.412248 34 1 0 0.852075 6.506162 4.686039 35 1 0 -0.453408 10.488329 4.671670 36 1 0 3.744807 8.323892 6.708292 37 1 0 0.485796 4.683681 9.344104 38 1 0 0.287304 5.404440 11.498535 39 1 0 -0.386233 6.374536 13.650236 40 1 0 0.854564 10.263502 12.292134 41 1 0 1.520118 9.280987 10.118709 42 1 0 5.344785 8.140616 4.805539 43 1 0 5.602129 6.386979 4.928676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208275 0.000000 3 F 5.961284 5.294742 0.000000 4 O 2.854512 4.931109 4.231889 0.000000 5 H 3.745253 5.098753 4.336272 0.977940 0.000000 6 N 7.611989 7.011195 4.036845 4.815695 4.105770 7 N 5.596602 5.992464 4.019399 2.743287 1.925503 8 N 5.649485 6.189308 2.981910 2.948640 2.508290 9 N 2.566286 5.587478 5.303613 4.211030 5.163805 10 N 9.355293 11.599514 12.207996 11.763723 12.728396 11 C 6.848961 6.502023 4.477514 4.013422 3.154573 12 C 6.916330 6.794221 3.014999 4.248450 3.757204 13 C 4.688824 6.143545 2.788823 2.416777 2.489219 14 C 3.360721 4.916086 2.989546 1.376066 1.905918 15 C 3.717173 3.692478 2.419360 2.488607 2.934676 16 C 3.602703 2.338434 3.607022 2.807367 3.151829 17 C 4.703153 1.342615 3.994849 4.134293 4.373510 18 C 5.614505 2.404717 3.562152 5.050066 5.326477 19 C 5.817816 3.585935 2.341109 4.869797 5.122677 20 C 5.120104 4.061383 1.350515 3.804655 4.061238 21 C 2.868784 4.866278 3.246850 2.399959 3.205511 22 C 1.742523 5.005669 4.661600 2.913113 3.869538 23 C 1.714526 5.990644 7.050759 4.523145 5.441021 24 C 2.542847 6.110133 6.627180 4.952302 5.916142 25 C 3.989468 7.100164 7.664057 6.408919 7.374515 26 C 4.706028 8.062921 9.010712 7.374343 8.331369 27 C 6.081260 9.114573 10.044795 8.708764 9.670905 28 C 6.767045 9.315784 9.914327 9.180211 10.145697 29 C 6.299635 8.506997 8.714311 8.433875 9.385731 30 C 4.982984 7.370980 7.506920 7.048776 7.999743 31 C 8.198040 10.561091 11.166560 10.608403 11.573453 32 H 7.361090 6.764402 5.441390 4.592289 3.648922 33 H 7.420960 7.281976 2.761493 4.940042 4.601732 34 H 3.020863 2.591966 4.485395 2.428889 2.780209 35 H 6.241879 2.669730 4.491319 6.024020 6.347764 36 H 3.734623 5.610708 3.030614 3.326956 4.057059 37 H 2.446275 6.588365 8.087901 5.294073 6.157614 38 H 4.433332 8.166272 9.363982 7.229421 8.159338 39 H 6.778409 9.926524 11.065467 9.500544 10.452923 40 H 7.123327 8.915988 8.841437 9.050095 9.981234 41 H 4.919317 6.875533 6.569960 6.601841 7.521224 42 H 5.274642 6.506247 2.259314 3.352477 3.524232 43 H 4.702404 6.971443 3.832245 2.599075 2.703593 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181985 6.620933 6.150779 0.000000 10 N 15.678309 14.237918 13.681754 7.618437 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410903 12 C 1.322655 2.200078 1.340549 7.194387 14.602487 13 C 3.609829 2.432717 1.452929 4.912313 12.370929 14 C 4.480619 2.871161 2.438413 3.779510 11.382488 15 C 4.923489 3.735769 3.286251 3.585386 10.939933 16 C 5.545468 4.219073 4.204060 3.989441 11.057528 17 C 6.140305 5.177237 5.143605 4.763574 11.238375 18 C 6.414880 5.851332 5.517191 5.014705 11.064801 19 C 5.670224 5.359317 4.752762 4.981073 11.298397 20 C 4.764345 4.266113 3.537177 4.479243 11.388827 21 C 5.778406 4.332113 3.760719 2.408604 9.954173 22 C 7.084284 5.394088 5.047187 1.301525 8.877406 23 C 9.193508 7.256056 7.183720 2.306980 7.768300 24 C 9.300251 7.567235 7.257597 1.376982 6.865847 25 C 10.626948 8.980615 8.586853 2.459326 5.390087 26 C 11.805655 10.039961 9.744849 3.737055 4.831788 27 C 13.039106 11.342127 10.982052 4.876598 3.509242 28 C 13.212413 11.691295 11.193826 5.074557 2.595219 29 C 12.178942 10.804406 10.209439 4.229182 3.510288 30 C 10.852772 9.431015 8.869476 2.845651 4.833025 31 C 14.570679 13.097419 12.564470 6.476489 1.159833 32 H 2.150652 2.100279 3.131275 8.562970 16.160924 33 H 2.150385 3.228120 2.128975 7.341924 14.525061 34 H 5.852819 4.200505 4.460005 4.096970 11.170452 35 H 7.452056 6.933183 6.600110 5.442195 10.772416 36 H 6.027935 4.878729 4.035732 2.571379 9.727496 37 H 10.054196 8.034320 8.076763 3.349824 7.731190 38 H 11.849562 9.953472 9.787628 4.091080 5.633147 39 H 13.949270 12.179289 11.880674 5.839046 3.491192 40 H 12.494379 11.279013 10.588638 4.862102 3.493131 41 H 10.075936 8.806482 8.150491 2.478987 5.649357 42 H 3.933459 3.307650 2.068636 4.962767 12.160848 43 H 4.155120 2.793255 2.085096 5.134210 12.484624 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056596 3.614557 1.517768 0.000000 15 C 4.658300 4.122774 2.692129 1.572101 0.000000 16 C 5.043857 5.040765 3.893795 2.590432 1.479084 17 C 5.771162 5.740975 4.991026 3.827761 2.451106 18 C 6.345594 5.883176 5.310164 4.373756 2.813112 19 C 5.827565 4.972148 4.517280 3.896147 2.435378 20 C 4.883501 3.909796 3.185586 2.686997 1.469433 21 C 5.477257 4.792690 2.598773 1.469024 1.584592 22 C 6.610912 6.176934 3.886066 2.620847 2.680477 23 C 8.506922 8.407932 6.088538 4.794256 4.887762 24 C 8.796816 8.380954 6.046672 4.835977 4.718637 25 C 10.195682 9.652191 7.329794 6.190551 5.946554 26 C 11.283949 10.869289 8.494516 7.334196 7.186346 27 C 12.574853 12.062245 9.703775 8.585245 8.353617 28 C 12.881640 12.172016 9.897523 8.852858 8.474914 29 C 11.949176 11.105955 8.924862 7.939417 7.460894 30 C 10.585372 9.802708 7.597323 6.570179 6.130822 31 C 14.277590 13.508662 11.258723 10.247884 9.829967 32 H 1.080213 3.136533 4.463221 4.873027 5.426480 33 H 3.150503 1.079563 2.876452 4.063521 4.430816 34 H 5.115667 5.456968 4.160554 2.759297 2.219280 35 H 7.404644 6.933251 6.349494 5.375718 3.807098 36 H 5.950303 4.890336 2.756751 2.177706 2.211851 37 H 9.280720 9.331927 7.031407 5.735406 5.865081 38 H 11.217493 10.981436 8.580665 7.388334 7.382915 39 H 13.427811 12.997899 10.609364 9.477108 9.302811 40 H 12.372929 11.386672 9.318652 8.419648 7.841587 41 H 9.908140 8.997549 6.901840 5.948612 5.402259 42 H 4.145740 2.666378 1.086333 2.176649 2.907521 43 H 3.904298 3.175113 1.092950 2.120433 3.562229 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448524 0.000000 19 C 2.775087 2.382840 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639523 3.734486 4.059060 3.642751 2.644888 22 C 3.100389 4.137641 4.645991 4.582752 3.860398 23 C 4.748875 5.594389 6.315857 6.620391 6.126059 24 C 4.818096 5.539091 5.952779 6.136346 5.728121 25 C 6.054361 6.589601 6.809394 7.017375 6.771140 26 C 7.169490 7.705167 8.034789 8.338936 8.098552 27 C 8.358130 8.782050 8.976389 9.282971 9.144523 28 C 8.590169 8.896046 8.862691 9.090549 9.059110 29 C 7.693997 7.959209 7.777030 7.902498 7.901721 30 C 6.385798 6.755931 6.674279 6.776338 6.670689 31 C 9.946768 10.176370 10.057449 10.289295 10.331962 32 H 5.571603 6.224266 6.926010 6.563617 5.725609 33 H 5.521548 6.133457 6.029392 4.941101 3.929296 34 H 1.082038 2.111832 3.397736 3.856982 3.429582 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478731 4.387728 4.375372 3.699586 2.711152 37 H 5.577785 6.368263 7.177165 7.587423 7.136472 38 H 7.268681 7.894773 8.405333 8.762433 8.441843 39 H 9.242536 9.676394 9.941897 10.298943 10.152386 40 H 8.154190 8.316304 7.947493 7.997599 8.092018 41 H 5.794873 6.125839 5.889576 5.866764 5.780992 42 H 4.305709 5.247928 5.271405 4.269427 2.964867 43 H 4.680004 5.878800 6.294715 5.551958 4.220382 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864038 3.588689 2.539838 1.475911 0.000000 26 C 6.093614 4.721442 3.029355 2.508524 1.400482 27 C 7.279008 5.973966 4.410655 3.779735 2.421918 28 C 7.450535 6.309412 5.210184 4.270648 2.794869 29 C 6.490744 5.521078 4.950608 3.765182 2.421881 30 C 5.131183 4.136211 3.768398 2.486044 1.399935 31 C 8.828699 7.727473 6.621503 5.706020 4.230254 32 H 6.302766 7.324383 9.050047 9.460070 10.887576 33 H 5.009483 6.461458 8.796819 8.608586 9.784757 34 H 2.960629 3.076424 4.312621 4.685166 6.013875 35 H 4.893745 5.287807 6.708870 6.258350 6.924138 36 H 1.085133 2.128775 4.479196 3.910615 4.947717 37 H 4.931998 3.482963 1.080081 2.211014 2.943520 38 H 6.288643 4.840924 2.738259 2.738075 2.162429 39 H 8.220261 6.865741 5.072239 4.653623 3.404637 40 H 6.951522 6.156796 5.889988 4.632703 3.404676 41 H 4.481548 3.742403 4.034339 2.678142 2.147181 42 H 2.758275 4.153795 6.487365 6.216863 7.367768 43 H 3.078049 4.113090 6.091168 6.147131 7.433725 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918121 13.235193 13.610286 12.727648 11.354147 33 H 11.055601 12.180022 12.174846 11.039724 9.791861 34 H 6.984685 8.246300 8.652147 7.900146 6.573282 35 H 8.103002 8.923494 8.717534 7.641682 6.671568 36 H 6.251253 7.320108 7.320539 6.249386 4.962079 37 H 2.923493 4.253715 5.283562 5.303821 4.304219 38 H 1.084329 2.131311 3.384798 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871190 3.392692 2.145006 1.083332 42 H 8.610081 9.730548 9.775232 8.706373 7.439605 43 H 8.502346 9.727568 10.008289 9.124525 7.809080 31 32 33 34 35 31 C 0.000000 32 H 15.019102 0.000000 33 H 13.463549 4.165985 0.000000 34 H 10.040137 5.510418 6.080518 0.000000 35 H 9.822441 7.950766 7.025777 4.190722 0.000000 36 H 8.638288 6.873434 4.873707 3.970082 5.143698 37 H 6.623487 9.745323 9.774920 5.015294 7.510505 38 H 4.583316 11.782588 11.261586 6.924078 8.544042 39 H 2.675138 14.051052 13.152246 9.050279 9.876358 40 H 2.676101 13.192925 11.226335 8.483530 7.735167 41 H 4.596810 10.721496 8.920068 6.136761 5.917999 42 H 11.083004 5.194896 2.573191 4.782276 6.256894 43 H 11.371342 4.811156 3.529804 4.757740 7.318241 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589685 2.280453 0.000000 39 H 8.309998 4.707674 2.454497 0.000000 40 H 6.579884 6.321493 4.956012 4.302101 0.000000 41 H 4.182848 4.775464 4.295505 4.955130 2.476302 42 H 2.492787 7.493914 8.823886 10.686078 8.984310 43 H 3.219986 6.969512 8.507396 10.579520 9.580569 41 42 43 41 H 0.000000 42 H 6.645172 0.000000 43 H 7.209337 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251272 0.0642727 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1494917985 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1153660517 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000003 0.000008 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1933. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2861 1721. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1933. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3403 2646. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001683 -0.000000269 0.000000089 2 9 -0.000000311 -0.000002615 -0.000000252 3 9 -0.000001208 0.000001196 -0.000000116 4 8 0.000001579 0.000000639 0.000000192 5 1 0.000001764 0.000000589 0.000000163 6 7 0.000000451 0.000001854 0.000000280 7 7 0.000001292 0.000001232 0.000000173 8 7 0.000000605 0.000001920 0.000000222 9 7 0.000000058 -0.000000068 -0.000000132 10 7 -0.000001704 -0.000001476 -0.000000378 11 6 0.000001251 0.000001384 0.000000170 12 6 0.000000025 0.000002142 0.000000023 13 6 0.000000434 0.000001901 0.000000244 14 6 0.000000430 0.000000824 0.000000158 15 6 -0.000000409 -0.000000013 -0.000000003 16 6 0.000000202 -0.000000910 -0.000000015 17 6 -0.000000141 -0.000001718 -0.000000089 18 6 -0.000001689 -0.000001494 -0.000000244 19 6 -0.000001979 -0.000000249 -0.000000280 20 6 -0.000001168 -0.000000100 0.000000081 21 6 0.000000078 0.000000635 0.000000038 22 6 0.000000492 0.000000262 0.000000120 23 6 0.000001411 -0.000000753 0.000000071 24 6 0.000000528 -0.000000356 0.000000025 25 6 0.000000001 -0.000000674 -0.000000006 26 6 0.000000546 -0.000000972 -0.000000073 27 6 0.000000061 -0.000001341 -0.000000146 28 6 -0.000000845 -0.000001101 -0.000000326 29 6 -0.000001331 -0.000000632 -0.000000274 30 6 -0.000000959 -0.000000548 -0.000000143 31 6 -0.000001532 -0.000001040 0.000000224 32 1 0.000001760 0.000001059 0.000000245 33 1 -0.000000698 0.000002479 0.000000129 34 1 0.000000934 -0.000000972 -0.000000005 35 1 -0.000001959 -0.000002076 -0.000000361 36 1 -0.000000531 0.000001128 0.000000033 37 1 0.000001965 -0.000001088 0.000000117 38 1 0.000001288 -0.000001054 0.000000024 39 1 0.000000466 -0.000001426 -0.000000035 40 1 -0.000002183 -0.000000600 -0.000000195 41 1 -0.000001365 -0.000000271 -0.000000123 42 1 -0.000000297 0.000002193 0.000000125 43 1 0.000001004 0.000002379 0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002615 RMS 0.000001006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000089 Search for a local minimum. Step number 158 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= -1.80D-10 DEPred=-4.06D-11 R= 4.43D+00 Trust test= 4.43D+00 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.73907633D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.47331 0.52669 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 -0.00000 0.00000 -0.00000 2.55210 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 -0.00000 -0.00000 0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 -0.00000 0.00000 0.00000 2.55993 R10 2.49640 0.00000 0.00000 -0.00000 0.00000 2.49640 R11 2.53327 0.00000 -0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 -0.00000 0.00000 2.74564 R13 2.45953 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D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.983962D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702790 5.253467 7.299960 2 9 0 -1.095075 8.018643 3.886493 3 9 0 3.921098 9.708305 4.018131 4 8 0 3.114618 5.637908 4.849003 5 1 0 3.291279 5.419320 3.912319 6 7 0 5.239050 7.464290 0.932110 7 7 0 4.373524 6.037489 2.444606 8 7 0 4.968102 7.082819 3.068186 9 7 0 2.058765 7.509289 8.470587 10 7 0 -0.511553 9.399469 15.388771 11 6 0 4.559945 6.315737 1.166729 12 6 0 5.473118 7.920373 2.151379 13 6 0 4.956308 7.167554 4.518594 14 6 0 3.554935 6.926169 5.049164 15 6 0 2.442599 8.032164 4.944357 16 6 0 1.083242 7.559910 4.602575 17 6 0 0.139069 8.436296 4.210636 18 6 0 0.379375 9.855907 4.369319 19 6 0 1.668124 10.259533 4.336012 20 6 0 2.682241 9.397526 4.456924 21 6 0 3.103822 7.548866 6.300874 22 6 0 2.322965 6.880711 7.361960 23 6 0 1.047503 5.474370 8.868845 24 6 0 1.335519 6.724893 9.341059 25 6 0 0.939866 7.282842 10.648906 26 6 0 0.403764 6.470902 11.656228 27 6 0 0.026603 7.010281 12.875416 28 6 0 0.187955 8.381312 13.106402 29 6 0 0.729047 9.202080 12.110956 30 6 0 1.100630 8.651685 10.894351 31 6 0 -0.198893 8.944567 14.368712 32 1 0 4.193158 5.666413 0.385252 33 1 0 5.989601 8.831770 2.412254 34 1 0 0.852077 6.506153 4.686029 35 1 0 -0.453425 10.488314 4.671649 36 1 0 3.744793 8.323902 6.708291 37 1 0 0.485780 4.683688 9.344099 38 1 0 0.287266 5.404448 11.498522 39 1 0 -0.386258 6.374540 13.650228 40 1 0 0.854612 10.263493 12.292157 41 1 0 1.520154 9.280982 10.118727 42 1 0 5.344779 8.140626 4.805544 43 1 0 5.602130 6.386991 4.928686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208263 0.000000 3 F 5.961282 5.294741 0.000000 4 O 2.854513 4.931109 4.231889 0.000000 5 H 3.745253 5.098750 4.336273 0.977940 0.000000 6 N 7.611989 7.011193 4.036846 4.815696 4.105771 7 N 5.596603 5.992461 4.019398 2.743288 1.925504 8 N 5.649487 6.189307 2.981910 2.948640 2.508291 9 N 2.566285 5.587492 5.303615 4.211030 5.163804 10 N 9.355293 11.599551 12.207999 11.763723 12.728396 11 C 6.848961 6.502020 4.477514 4.013422 3.154575 12 C 6.916332 6.794221 3.015000 4.248451 3.757205 13 C 4.688828 6.143545 2.788824 2.416777 2.489220 14 C 3.360722 4.916086 2.989546 1.376066 1.905918 15 C 3.717168 3.692478 2.419360 2.488607 2.934675 16 C 3.602694 2.338434 3.607022 2.807367 3.151826 17 C 4.703142 1.342615 3.994848 4.134293 4.373508 18 C 5.614494 2.404717 3.562152 5.050066 5.326476 19 C 5.817808 3.585935 2.341109 4.869797 5.122676 20 C 5.120098 4.061383 1.350515 3.804655 4.061237 21 C 2.868784 4.866278 3.246850 2.399959 3.205511 22 C 1.742522 5.005672 4.661600 2.913113 3.869537 23 C 1.714526 5.990642 7.050758 4.523145 5.441021 24 C 2.542847 6.110144 6.627181 4.952302 5.916142 25 C 3.989468 7.100184 7.664059 6.408919 7.374515 26 C 4.706028 8.062928 9.010713 7.374343 8.331369 27 C 6.081259 9.114587 10.044797 8.708764 9.670904 28 C 6.767046 9.315815 9.914330 9.180210 10.145697 29 C 6.299635 8.507040 8.714314 8.433874 9.385731 30 C 4.982984 7.371020 7.506923 7.048775 7.999743 31 C 8.198041 10.561126 11.166564 10.608403 11.573453 32 H 7.361090 6.764398 5.441389 4.592290 3.648923 33 H 7.420962 7.281978 2.761495 4.940043 4.601733 34 H 3.020855 2.591966 4.485394 2.428889 2.780205 35 H 6.241867 2.669730 4.491319 6.024020 6.347762 36 H 3.734625 5.610708 3.030613 3.326956 4.057059 37 H 2.446275 6.588360 8.087899 5.294073 6.157614 38 H 4.433331 8.166264 9.363983 7.229421 8.159338 39 H 6.778409 9.926531 11.065469 9.500544 10.452923 40 H 7.123328 8.916042 8.841441 9.050094 9.981234 41 H 4.919317 6.875584 6.569963 6.601841 7.521225 42 H 5.274646 6.506248 2.259315 3.352477 3.524233 43 H 4.702411 6.971443 3.832245 2.599075 2.703594 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181985 6.620933 6.150777 0.000000 10 N 15.678310 14.237917 13.681751 7.618437 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410904 12 C 1.322655 2.200078 1.340549 7.194386 14.602485 13 C 3.609829 2.432717 1.452929 4.912310 12.370921 14 C 4.480620 2.871160 2.438412 3.779509 11.382487 15 C 4.923489 3.735767 3.286250 3.585391 10.939942 16 C 5.545467 4.219070 4.204059 3.989452 11.057548 17 C 6.140305 5.177234 5.143604 4.763587 11.238403 18 C 6.414880 5.851330 5.517190 5.014716 11.064828 19 C 5.670224 5.359315 4.752762 4.981080 11.298415 20 C 4.764345 4.266112 3.537177 4.479248 11.388837 21 C 5.778406 4.332113 3.760719 2.408603 9.954173 22 C 7.084284 5.394087 5.047186 1.301525 8.877406 23 C 9.193509 7.256056 7.183721 2.306980 7.768301 24 C 9.300251 7.567235 7.257596 1.376982 6.865847 25 C 10.626948 8.980615 8.586851 2.459326 5.390088 26 C 11.805657 10.039961 9.744850 3.737056 4.831788 27 C 13.039106 11.342127 10.982051 4.876598 3.509242 28 C 13.212413 11.691295 11.193823 5.074557 2.595220 29 C 12.178942 10.804405 10.209434 4.229181 3.510288 30 C 10.852772 9.431014 8.869472 2.845649 4.833025 31 C 14.570679 13.097419 12.564466 6.476489 1.159833 32 H 2.150652 2.100279 3.131275 8.562971 16.160928 33 H 2.150385 3.228120 2.128976 7.341923 14.525057 34 H 5.852817 4.200501 4.460003 4.096982 11.170472 35 H 7.452056 6.933181 6.600109 5.442207 10.772450 36 H 6.027935 4.878728 4.035732 2.571376 9.727490 37 H 10.054197 8.034321 8.076764 3.349824 7.731192 38 H 11.849564 9.953473 9.787631 4.091082 5.633147 39 H 13.949271 12.179289 11.880675 5.839047 3.491193 40 H 12.494378 11.279011 10.588632 4.862100 3.493132 41 H 10.075936 8.806480 8.150484 2.478984 5.649357 42 H 3.933459 3.307650 2.068635 4.962763 12.160839 43 H 4.155120 2.793256 2.085096 5.134204 12.484611 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056596 3.614557 1.517768 0.000000 15 C 4.658299 4.122774 2.692129 1.572101 0.000000 16 C 5.043855 5.040765 3.893795 2.590432 1.479084 17 C 5.771160 5.740975 4.991026 3.827761 2.451106 18 C 6.345593 5.883177 5.310165 4.373756 2.813113 19 C 5.827564 4.972149 4.517280 3.896146 2.435378 20 C 4.883500 3.909797 3.185586 2.686996 1.469433 21 C 5.477257 4.792691 2.598773 1.469024 1.584592 22 C 6.610912 6.176934 3.886065 2.620847 2.680478 23 C 8.506923 8.407933 6.088540 4.794257 4.887761 24 C 8.796817 8.380953 6.046671 4.835977 4.718640 25 C 10.195683 9.652190 7.329790 6.190550 5.946560 26 C 11.283950 10.869290 8.494516 7.334197 7.186349 27 C 12.574854 12.062246 9.703773 8.585245 8.353621 28 C 12.881641 12.172014 9.897517 8.852857 8.474922 29 C 11.949178 11.105951 8.924852 7.939415 7.460905 30 C 10.585374 9.802705 7.597313 6.570177 6.130833 31 C 14.277592 13.508660 11.258716 10.247884 9.829975 32 H 1.080213 3.136533 4.463221 4.873027 5.426479 33 H 3.150503 1.079563 2.876452 4.063522 4.430817 34 H 5.115664 5.456967 4.160553 2.759297 2.219280 35 H 7.404642 6.933252 6.349494 5.375718 3.807098 36 H 5.950303 4.890336 2.756752 2.177706 2.211851 37 H 9.280721 9.331928 7.031408 5.735407 5.865079 38 H 11.217494 10.981439 8.580669 7.388336 7.382915 39 H 13.427812 12.997900 10.609365 9.477109 9.302813 40 H 12.372930 11.386666 9.318638 8.419645 7.841600 41 H 9.908142 8.997545 6.901827 5.948609 5.402273 42 H 4.145740 2.666378 1.086333 2.176649 2.907522 43 H 3.904299 3.175112 1.092950 2.120433 3.562229 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448524 0.000000 19 C 2.775087 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639524 3.734486 4.059059 3.642750 2.644887 22 C 3.100392 4.137643 4.645992 4.582752 3.860398 23 C 4.748875 5.594387 6.315854 6.620388 6.126057 24 C 4.818104 5.539100 5.952786 6.136350 5.728124 25 C 6.054373 6.589617 6.809408 7.017384 6.771145 26 C 7.169494 7.705172 8.034794 8.338939 8.098554 27 C 8.358138 8.782060 8.976399 9.282977 9.144527 28 C 8.590187 8.896070 8.862714 9.090564 9.059119 29 C 7.694021 7.959243 7.777063 7.902520 7.901732 30 C 6.385821 6.755963 6.674309 6.776358 6.670700 31 C 9.946786 10.176397 10.057475 10.289312 10.331972 32 H 5.571600 6.224263 6.926008 6.563616 5.725608 33 H 5.521549 6.133458 6.029395 4.941104 3.929298 34 H 1.082038 2.111832 3.397736 3.856982 3.429582 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478732 4.387728 4.375371 3.699585 2.711151 37 H 5.577782 6.368258 7.177159 7.587418 7.136469 38 H 7.268678 7.894767 8.405327 8.762429 8.441841 39 H 9.242540 9.676399 9.941901 10.298945 10.152388 40 H 8.154220 8.316347 7.947537 7.997628 8.092033 41 H 5.794904 6.125882 5.889619 5.866792 5.781007 42 H 4.305709 5.247929 5.271406 4.269428 2.964868 43 H 4.680004 5.878800 6.294716 5.551958 4.220383 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217242 1.367388 0.000000 25 C 4.864038 3.588689 2.539838 1.475911 0.000000 26 C 6.093615 4.721443 3.029354 2.508524 1.400482 27 C 7.279009 5.973966 4.410655 3.779735 2.421918 28 C 7.450534 6.309412 5.210185 4.270648 2.794869 29 C 6.490742 5.521077 4.950609 3.765182 2.421881 30 C 5.131181 4.136210 3.768399 2.486044 1.399935 31 C 8.828698 7.727473 6.621504 5.706020 4.230255 32 H 6.302766 7.324383 9.050048 9.460071 10.887578 33 H 5.009484 6.461458 8.796820 8.608585 9.784756 34 H 2.960630 3.076428 4.312623 4.685175 6.013889 35 H 4.893744 5.287808 6.708865 6.258358 6.924154 36 H 1.085133 2.128774 4.479197 3.910613 4.947714 37 H 4.931998 3.482963 1.080081 2.211014 2.943521 38 H 6.288645 4.840926 2.738257 2.738076 2.162429 39 H 8.220262 6.865742 5.072238 4.653623 3.404637 40 H 6.951519 6.156794 5.889990 4.632703 3.404676 41 H 4.481544 3.742402 4.034340 2.678142 2.147181 42 H 2.758275 4.153795 6.487366 6.216861 7.367763 43 H 3.078050 4.113089 6.091170 6.147127 7.433719 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399684 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918122 13.235194 13.610289 12.727652 11.354150 33 H 11.055602 12.180022 12.174843 11.039718 9.791856 34 H 6.984691 8.246310 8.652165 7.900171 6.573306 35 H 8.103007 8.923505 8.717562 7.641723 6.671605 36 H 6.251254 7.320108 7.320534 6.249377 4.962070 37 H 2.923492 4.253714 5.283564 5.303823 4.304221 38 H 1.084329 2.131310 3.384798 3.871984 3.401637 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871190 3.392692 2.145006 1.083332 42 H 8.610081 9.730546 9.775224 8.706360 7.439593 43 H 8.502345 9.727565 10.008279 9.124509 7.809065 31 32 33 34 35 31 C 0.000000 32 H 15.019106 0.000000 33 H 13.463545 4.165985 0.000000 34 H 10.040157 5.510414 6.080518 0.000000 35 H 9.822473 7.950764 7.025780 4.190722 0.000000 36 H 8.638283 6.873434 4.873707 3.970083 5.143697 37 H 6.623489 9.745324 9.774922 5.015293 7.510498 38 H 4.583316 11.782588 11.261591 6.924076 8.544034 39 H 2.675139 14.051053 13.152248 9.050285 9.876362 40 H 2.676101 13.192930 11.226327 8.483560 7.735221 41 H 4.596810 10.721501 8.920060 6.136792 5.918051 42 H 11.082996 5.194896 2.573191 4.782276 6.256894 43 H 11.371330 4.811157 3.529803 4.757740 7.318241 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589690 2.280448 0.000000 39 H 8.309999 4.707672 2.454496 0.000000 40 H 6.579872 6.321496 4.956013 4.302101 0.000000 41 H 4.182834 4.775467 4.295505 4.955130 2.476302 42 H 2.492788 7.493915 8.823892 10.686079 8.984294 43 H 3.219987 6.969515 8.507403 10.579520 9.580547 41 42 43 41 H 0.000000 42 H 6.645155 0.000000 43 H 7.209316 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251268 0.0642726 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1492180958 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1150923562 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000003 -0.000006 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3006. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1874 1313. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3006. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3313 1210. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001684 -0.000000391 0.000000158 2 9 -0.000000073 -0.000002555 -0.000000159 3 9 -0.000001464 0.000001068 -0.000000044 4 8 0.000001562 0.000000620 0.000000087 5 1 0.000001767 0.000000615 0.000000259 6 7 0.000000427 0.000001908 0.000000064 7 7 0.000001397 0.000001383 0.000000238 8 7 0.000000551 0.000001772 0.000000203 9 7 -0.000000127 0.000000085 0.000000038 10 7 -0.000001799 -0.000001400 -0.000000249 11 6 0.000001234 0.000001364 0.000000300 12 6 -0.000000019 0.000002051 0.000000175 13 6 0.000000460 0.000001942 0.000000113 14 6 0.000000444 0.000000644 0.000000095 15 6 -0.000000010 0.000000343 -0.000000011 16 6 0.000000132 -0.000000954 -0.000000061 17 6 -0.000000707 -0.000001681 -0.000000212 18 6 -0.000001486 -0.000001433 -0.000000231 19 6 -0.000001644 -0.000000634 -0.000000166 20 6 -0.000001302 0.000000312 -0.000000169 21 6 0.000000210 0.000000653 0.000000053 22 6 0.000000419 0.000000130 0.000000043 23 6 0.000001513 -0.000000632 0.000000063 24 6 0.000000466 -0.000000514 0.000000045 25 6 0.000000051 -0.000000625 -0.000000055 26 6 0.000000613 -0.000000958 -0.000000059 27 6 0.000000130 -0.000001158 -0.000000029 28 6 -0.000000914 -0.000001086 -0.000000194 29 6 -0.000001498 -0.000000682 -0.000000189 30 6 -0.000001004 -0.000000599 -0.000000132 31 6 -0.000001371 -0.000001238 -0.000000205 32 1 0.000001739 0.000001068 0.000000221 33 1 -0.000000672 0.000002528 0.000000130 34 1 0.000000892 -0.000001188 0.000000012 35 1 -0.000002027 -0.000002062 -0.000000307 36 1 -0.000000497 0.000001137 0.000000070 37 1 0.000002019 -0.000001053 0.000000087 38 1 0.000001386 -0.000001076 0.000000064 39 1 0.000000559 -0.000001421 -0.000000045 40 1 -0.000002281 -0.000000609 -0.000000245 41 1 -0.000001436 -0.000000254 -0.000000156 42 1 -0.000000297 0.000002197 0.000000133 43 1 0.000000973 0.000002383 0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002555 RMS 0.000001010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000055 Search for a local minimum. Step number 159 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= 1.28D-10 DEPred=-2.98D-11 R=-4.28D+00 Trust test=-4.28D+00 RLast= 4.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-7.82729530D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.57498 0.42502 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 -0.00000 0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 -0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 -0.00000 0.00000 2.56014 R8 2.49946 0.00000 0.00000 -0.00000 0.00000 2.49946 R9 2.55993 -0.00000 -0.00000 0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 -0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 -0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 0.00000 0.00000 -0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 -0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 0.00000 -0.00000 0.00000 -0.00000 2.77605 R23 2.79506 0.00000 0.00000 -0.00000 0.00000 2.79506 R24 2.77683 -0.00000 -0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 -0.00000 -0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 0.00000 0.00000 -0.00000 0.00000 2.04476 R28 2.73731 0.00000 -0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 0.00000 0.00000 -0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 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 0.000007 0.000004 NO Predicted change in Energy=-9.005992D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702798 5.253463 7.299963 2 9 0 -1.095075 8.018651 3.886506 3 9 0 3.921102 9.708303 4.018131 4 8 0 3.114617 5.637908 4.849000 5 1 0 3.291277 5.419320 3.912317 6 7 0 5.239045 7.464289 0.932107 7 7 0 4.373519 6.037488 2.444603 8 7 0 4.968100 7.082817 3.068183 9 7 0 2.058767 7.509288 8.470587 10 7 0 -0.511566 9.399472 15.388764 11 6 0 4.559939 6.315738 1.166726 12 6 0 5.473115 7.920371 2.151376 13 6 0 4.956309 7.167551 4.518591 14 6 0 3.554936 6.926167 5.049163 15 6 0 2.442602 8.032165 4.944360 16 6 0 1.083243 7.559913 4.602582 17 6 0 0.139070 8.436302 4.210645 18 6 0 0.379380 9.855912 4.369327 19 6 0 1.668130 10.259536 4.336018 20 6 0 2.682246 9.397527 4.456927 21 6 0 3.103827 7.548863 6.300874 22 6 0 2.322970 6.880709 7.361961 23 6 0 1.047510 5.474366 8.868847 24 6 0 1.335523 6.724892 9.341059 25 6 0 0.939866 7.282841 10.648905 26 6 0 0.403769 6.470901 11.656230 27 6 0 0.026605 7.010281 12.875416 28 6 0 0.187948 8.381313 13.106398 29 6 0 0.729035 9.202082 12.110949 30 6 0 1.100622 8.651686 10.894346 31 6 0 -0.198903 8.944570 14.368706 32 1 0 4.193150 5.666415 0.385249 33 1 0 5.989600 8.831768 2.412250 34 1 0 0.852076 6.506156 4.686036 35 1 0 -0.453418 10.488320 4.671660 36 1 0 3.744800 8.323897 6.708291 37 1 0 0.485789 4.683684 9.344102 38 1 0 0.287279 5.404445 11.498526 39 1 0 -0.386252 6.374539 13.650229 40 1 0 0.854594 10.263497 12.292148 41 1 0 1.520142 9.280983 10.118720 42 1 0 5.344781 8.140622 4.805541 43 1 0 5.602130 6.386987 4.928681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208267 0.000000 3 F 5.961283 5.294741 0.000000 4 O 2.854513 4.931110 4.231889 0.000000 5 H 3.745253 5.098752 4.336272 0.977940 0.000000 6 N 7.611989 7.011196 4.036845 4.815696 4.105770 7 N 5.596603 5.992463 4.019398 2.743287 1.925503 8 N 5.649486 6.189308 2.981910 2.948640 2.508290 9 N 2.566286 5.587484 5.303615 4.211030 5.163805 10 N 9.355293 11.599530 12.207999 11.763724 12.728397 11 C 6.848961 6.502023 4.477514 4.013422 3.154574 12 C 6.916331 6.794223 3.015000 4.248451 3.757205 13 C 4.688826 6.143546 2.788823 2.416777 2.489219 14 C 3.360722 4.916086 2.989547 1.376066 1.905918 15 C 3.717171 3.692478 2.419360 2.488607 2.934676 16 C 3.602697 2.338434 3.607022 2.807367 3.151828 17 C 4.703147 1.342615 3.994848 4.134293 4.373509 18 C 5.614499 2.404717 3.562152 5.050067 5.326477 19 C 5.817812 3.585935 2.341109 4.869797 5.122677 20 C 5.120101 4.061383 1.350515 3.804655 4.061237 21 C 2.868784 4.866278 3.246851 2.399960 3.205511 22 C 1.742522 5.005670 4.661600 2.913113 3.869538 23 C 1.714526 5.990641 7.050759 4.523145 5.441021 24 C 2.542847 6.110137 6.627181 4.952303 5.916142 25 C 3.989468 7.100172 7.664059 6.408919 7.374515 26 C 4.706028 8.062920 9.010713 7.374344 8.331369 27 C 6.081259 9.114576 10.044797 8.708764 9.670905 28 C 6.767046 9.315798 9.914330 9.180211 10.145698 29 C 6.299635 8.507019 8.714314 8.433875 9.385731 30 C 4.982984 7.371000 7.506922 7.048776 7.999743 31 C 8.198041 10.561107 11.166563 10.608403 11.573453 32 H 7.361090 6.764402 5.441388 4.592290 3.648923 33 H 7.420961 7.281979 2.761494 4.940043 4.601733 34 H 3.020858 2.591966 4.485394 2.428889 2.780208 35 H 6.241873 2.669730 4.491319 6.024020 6.347764 36 H 3.734624 5.610708 3.030615 3.326956 4.057059 37 H 2.446275 6.588360 8.087900 5.294073 6.157614 38 H 4.433331 8.166262 9.363983 7.229421 8.159338 39 H 6.778409 9.926522 11.065469 9.500544 10.452923 40 H 7.123328 8.916017 8.841440 9.050095 9.981234 41 H 4.919317 6.875561 6.569962 6.601841 7.521224 42 H 5.274644 6.506248 2.259314 3.352477 3.524233 43 H 4.702408 6.971443 3.832245 2.599075 2.703593 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181985 6.620933 6.150778 0.000000 10 N 15.678310 14.237918 13.681753 7.618437 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410904 12 C 1.322655 2.200078 1.340549 7.194387 14.602486 13 C 3.609829 2.432717 1.452929 4.912312 12.370925 14 C 4.480620 2.871160 2.438413 3.779510 11.382488 15 C 4.923490 3.735768 3.286251 3.585388 10.939937 16 C 5.545469 4.219072 4.204060 3.989446 11.057537 17 C 6.140307 5.177236 5.143605 4.763580 11.238388 18 C 6.414881 5.851331 5.517191 5.014710 11.064814 19 C 5.670225 5.359316 4.752762 4.981076 11.298407 20 C 4.764345 4.266112 3.537177 4.479246 11.388833 21 C 5.778406 4.332113 3.760719 2.408603 9.954173 22 C 7.084285 5.394088 5.047187 1.301525 8.877406 23 C 9.193509 7.256056 7.183721 2.306980 7.768301 24 C 9.300251 7.567235 7.257596 1.376982 6.865847 25 C 10.626948 8.980615 8.586852 2.459326 5.390088 26 C 11.805657 10.039961 9.744850 3.737055 4.831788 27 C 13.039107 11.342127 10.982052 4.876598 3.509242 28 C 13.212414 11.691295 11.193824 5.074557 2.595220 29 C 12.178942 10.804405 10.209436 4.229182 3.510289 30 C 10.852772 9.431015 8.869474 2.845650 4.833025 31 C 14.570680 13.097419 12.564468 6.476489 1.159833 32 H 2.150652 2.100279 3.131275 8.562971 16.160927 33 H 2.150385 3.228120 2.128975 7.341924 14.525060 34 H 5.852820 4.200504 4.460004 4.096975 11.170461 35 H 7.452057 6.933182 6.600109 5.442201 10.772433 36 H 6.027935 4.878728 4.035732 2.571378 9.727494 37 H 10.054196 8.034321 8.076763 3.349824 7.731191 38 H 11.849564 9.953473 9.787630 4.091081 5.633147 39 H 13.949271 12.179289 11.880676 5.839047 3.491193 40 H 12.494379 11.279012 10.588634 4.862101 3.493132 41 H 10.075936 8.806481 8.150487 2.478985 5.649358 42 H 3.933459 3.307650 2.068636 4.962765 12.160844 43 H 4.155120 2.793256 2.085096 5.134207 12.484618 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056597 3.614557 1.517768 0.000000 15 C 4.658300 4.122775 2.692129 1.572101 0.000000 16 C 5.043857 5.040766 3.893795 2.590432 1.479084 17 C 5.771162 5.740976 4.991026 3.827761 2.451106 18 C 6.345595 5.883177 5.310164 4.373756 2.813113 19 C 5.827565 4.972149 4.517280 3.896147 2.435378 20 C 4.883501 3.909797 3.185586 2.686997 1.469433 21 C 5.477257 4.792691 2.598773 1.469024 1.584592 22 C 6.610912 6.176934 3.886066 2.620847 2.680477 23 C 8.506923 8.407933 6.088539 4.794256 4.887761 24 C 8.796817 8.380954 6.046672 4.835977 4.718639 25 C 10.195682 9.652191 7.329792 6.190550 5.946557 26 C 11.283949 10.869291 8.494517 7.334197 7.186347 27 C 12.574853 12.062246 9.703775 8.585245 8.353619 28 C 12.881641 12.172016 9.897520 8.852857 8.474918 29 C 11.949177 11.105953 8.924857 7.939416 7.460900 30 C 10.585373 9.802706 7.597317 6.570178 6.130828 31 C 14.277591 13.508661 11.258720 10.247884 9.829971 32 H 1.080213 3.136533 4.463221 4.873027 5.426480 33 H 3.150503 1.079563 2.876452 4.063522 4.430817 34 H 5.115667 5.456969 4.160554 2.759297 2.219280 35 H 7.404644 6.933252 6.349494 5.375718 3.807098 36 H 5.950303 4.890336 2.756751 2.177706 2.211851 37 H 9.280720 9.331927 7.031408 5.735406 5.865080 38 H 11.217494 10.981439 8.580669 7.388335 7.382914 39 H 13.427812 12.997900 10.609366 9.477109 9.302811 40 H 12.372930 11.386669 9.318644 8.419646 7.841594 41 H 9.908141 8.997547 6.901832 5.948610 5.402267 42 H 4.145740 2.666378 1.086333 2.176649 2.907522 43 H 3.904299 3.175112 1.092950 2.120433 3.562229 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448524 0.000000 19 C 2.775087 2.382840 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639523 3.734486 4.059060 3.642751 2.644888 22 C 3.100390 4.137641 4.645991 4.582752 3.860398 23 C 4.748874 5.594387 6.315855 6.620389 6.126058 24 C 4.818099 5.539094 5.952782 6.136348 5.728122 25 C 6.054366 6.589608 6.809400 7.017380 6.771143 26 C 7.169490 7.705167 8.034789 8.338936 8.098553 27 C 8.358132 8.782052 8.976392 9.282973 9.144525 28 C 8.590177 8.896057 8.862702 9.090557 9.059115 29 C 7.694009 7.959226 7.777047 7.902510 7.901727 30 C 6.385810 6.755947 6.674295 6.776349 6.670695 31 C 9.946776 10.176382 10.057461 10.289304 10.331968 32 H 5.571602 6.224266 6.926010 6.563617 5.725608 33 H 5.521549 6.133459 6.029394 4.941104 3.929297 34 H 1.082038 2.111832 3.397736 3.856982 3.429582 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478732 4.387728 4.375372 3.699586 2.711152 37 H 5.577782 6.368259 7.177161 7.587420 7.136470 38 H 7.268676 7.894766 8.405327 8.762430 8.441841 39 H 9.242535 9.676393 9.941896 10.298943 10.152386 40 H 8.154206 8.316327 7.947517 7.997616 8.092027 41 H 5.794890 6.125863 5.889601 5.866780 5.781001 42 H 4.305709 5.247929 5.271406 4.269427 2.964867 43 H 4.680004 5.878800 6.294716 5.551958 4.220382 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864038 3.588689 2.539838 1.475911 0.000000 26 C 6.093615 4.721442 3.029354 2.508524 1.400482 27 C 7.279009 5.973966 4.410655 3.779735 2.421918 28 C 7.450535 6.309412 5.210185 4.270648 2.794869 29 C 6.490743 5.521077 4.950608 3.765182 2.421881 30 C 5.131182 4.136211 3.768398 2.486044 1.399935 31 C 8.828699 7.727473 6.621503 5.706020 4.230255 32 H 6.302766 7.324384 9.050048 9.460071 10.887577 33 H 5.009484 6.461458 8.796820 8.608586 9.784757 34 H 2.960629 3.076425 4.312620 4.685169 6.013880 35 H 4.893745 5.287807 6.708867 6.258354 6.924146 36 H 1.085133 2.128774 4.479197 3.910614 4.947716 37 H 4.931998 3.482963 1.080081 2.211014 2.943521 38 H 6.288645 4.840926 2.738257 2.738076 2.162429 39 H 8.220262 6.865742 5.072238 4.653623 3.404637 40 H 6.951521 6.156795 5.889989 4.632703 3.404677 41 H 4.481545 3.742402 4.034340 2.678142 2.147181 42 H 2.758274 4.153795 6.487366 6.216862 7.367766 43 H 3.078050 4.113089 6.091169 6.147129 7.433722 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399684 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918121 13.235194 13.610288 12.727651 11.354149 33 H 11.055603 12.180023 12.174845 11.039721 9.791858 34 H 6.984685 8.246302 8.652154 7.900158 6.573293 35 H 8.103002 8.923497 8.717548 7.641704 6.671588 36 H 6.251254 7.320109 7.320537 6.249381 4.962074 37 H 2.923492 4.253714 5.283563 5.303823 4.304220 38 H 1.084329 2.131311 3.384798 3.871984 3.401637 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871190 3.392692 2.145006 1.083332 42 H 8.610082 9.730548 9.775228 8.706366 7.439598 43 H 8.502347 9.727568 10.008284 9.124516 7.809071 31 32 33 34 35 31 C 0.000000 32 H 15.019105 0.000000 33 H 13.463548 4.165985 0.000000 34 H 10.040145 5.510418 6.080520 0.000000 35 H 9.822456 7.950766 7.025779 4.190722 0.000000 36 H 8.638286 6.873434 4.873708 3.970082 5.143698 37 H 6.623488 9.745323 9.774921 5.015291 7.510501 38 H 4.583316 11.782588 11.261590 6.924073 8.544034 39 H 2.675139 14.051052 13.152248 9.050279 9.876357 40 H 2.676101 13.192928 11.226331 8.483546 7.735197 41 H 4.596810 10.721499 8.920064 6.136777 5.918029 42 H 11.083000 5.194896 2.573191 4.782276 6.256894 43 H 11.371336 4.811157 3.529803 4.757740 7.318241 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589689 2.280449 0.000000 39 H 8.310000 4.707673 2.454496 0.000000 40 H 6.579878 6.321495 4.956013 4.302101 0.000000 41 H 4.182840 4.775466 4.295505 4.955130 2.476302 42 H 2.492787 7.493915 8.823891 10.686080 8.984301 43 H 3.219986 6.969514 8.507402 10.579521 9.580557 41 42 43 41 H 0.000000 42 H 6.645161 0.000000 43 H 7.209324 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251270 0.0642727 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1493519756 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1152262334 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000001 0.000001 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2301 1549. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2359 1842. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001604 -0.000000371 0.000000145 2 9 0.000000021 -0.000002546 -0.000000171 3 9 -0.000001521 0.000001042 0.000000015 4 8 0.000001550 0.000000575 0.000000129 5 1 0.000001755 0.000000616 0.000000241 6 7 0.000000455 0.000001892 0.000000052 7 7 0.000001439 0.000001417 0.000000248 8 7 0.000000499 0.000001748 0.000000151 9 7 -0.000000042 0.000000073 0.000000141 10 7 -0.000001740 -0.000001424 -0.000000260 11 6 0.000001229 0.000001319 0.000000322 12 6 -0.000000039 0.000002084 0.000000249 13 6 0.000000457 0.000001938 0.000000084 14 6 0.000000502 0.000000685 0.000000073 15 6 0.000000023 0.000000363 0.000000025 16 6 0.000000085 -0.000000964 -0.000000057 17 6 -0.000000826 -0.000001693 -0.000000261 18 6 -0.000001414 -0.000001390 -0.000000262 19 6 -0.000001639 -0.000000789 -0.000000149 20 6 -0.000001276 0.000000456 -0.000000221 21 6 0.000000172 0.000000684 0.000000076 22 6 0.000000450 0.000000093 0.000000004 23 6 0.000001487 -0.000000586 0.000000057 24 6 0.000000446 -0.000000556 0.000000042 25 6 0.000000038 -0.000000624 -0.000000076 26 6 0.000000556 -0.000000934 -0.000000100 27 6 0.000000071 -0.000001233 -0.000000077 28 6 -0.000000883 -0.000001101 -0.000000214 29 6 -0.000001382 -0.000000661 -0.000000222 30 6 -0.000000968 -0.000000622 -0.000000133 31 6 -0.000001440 -0.000001176 -0.000000089 32 1 0.000001761 0.000001053 0.000000213 33 1 -0.000000670 0.000002545 0.000000123 34 1 0.000000894 -0.000001228 -0.000000001 35 1 -0.000002049 -0.000002047 -0.000000299 36 1 -0.000000510 0.000001154 0.000000065 37 1 0.000002013 -0.000001042 0.000000074 38 1 0.000001322 -0.000001064 0.000000044 39 1 0.000000510 -0.000001414 -0.000000052 40 1 -0.000002217 -0.000000606 -0.000000212 41 1 -0.000001394 -0.000000260 -0.000000127 42 1 -0.000000301 0.000002201 0.000000137 43 1 0.000000973 0.000002391 0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002546 RMS 0.000001007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000062 Search for a local minimum. Step number 160 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= -1.17D-10 DEPred=-9.01D-12 R= 1.30D+01 Trust test= 1.30D+01 RLast= 1.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-7.27132238D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846851D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99445 R26 2.54457 0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73731 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 -0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86583 0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94978 0.00000 0.00000 0.00000 0.00000 1.94978 A9 2.00075 0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 -0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92536 0.00000 0.00000 -0.00000 -0.00000 1.92536 A16 1.88917 0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 -0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 -0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00702 -0.00000 0.00000 -0.00000 -0.00000 2.00702 A23 2.00702 -0.00000 0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 -0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 -0.00000 0.00000 0.00000 0.00000 2.11061 A26 2.02757 -0.00000 0.00000 0.00000 0.00000 2.02757 A27 2.16568 0.00000 0.00000 -0.00000 -0.00000 2.16568 A28 1.94971 -0.00000 0.00000 -0.00000 -0.00000 1.94970 A29 2.07595 -0.00000 0.00000 0.00000 0.00000 2.07595 A30 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09360 A31 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A32 2.08227 -0.00000 0.00000 0.00000 0.00000 2.08227 A33 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A34 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A35 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A36 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A37 2.03576 0.00000 0.00000 -0.00000 -0.00000 2.03575 A38 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A39 2.16897 0.00000 0.00000 0.00000 0.00000 2.16898 A40 2.12817 0.00000 0.00000 0.00000 0.00000 2.12818 A41 2.06145 -0.00000 0.00000 0.00000 0.00000 2.06145 A42 2.11560 0.00000 0.00000 0.00000 0.00000 2.11561 A43 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A44 2.19279 0.00000 0.00000 0.00000 0.00000 2.19279 A45 2.02782 -0.00000 0.00000 -0.00000 -0.00000 2.02781 A46 2.13211 -0.00000 0.00000 0.00000 0.00000 2.13212 A47 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92843 A48 1.94508 -0.00000 0.00000 -0.00000 -0.00000 1.94508 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19564 0.00000 0.00000 0.00000 0.00000 2.19564 A51 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A52 1.93193 0.00000 0.00000 0.00000 0.00000 1.93193 A53 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A54 2.24860 -0.00000 0.00000 0.00000 0.00000 2.24860 A55 1.99686 -0.00000 0.00000 -0.00000 -0.00000 1.99686 A56 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A57 2.20841 0.00000 0.00000 0.00000 0.00000 2.20841 A58 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A59 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 0.00000 0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A62 2.10217 0.00000 0.00000 0.00000 0.00000 2.10217 A63 2.07330 -0.00000 0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 -0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 0.00000 0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A67 2.09649 -0.00000 0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A70 2.08892 -0.00000 0.00000 0.00000 0.00000 2.08892 A71 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A72 2.09955 0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A74 2.07937 -0.00000 0.00000 0.00000 0.00000 2.07937 A75 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 -0.00000 0.00000 0.00000 0.00000 3.14138 A77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D2 3.13356 0.00000 0.00000 0.00001 0.00001 3.13357 D3 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D4 3.12252 0.00000 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-0.00001 -2.58420 D41 2.44757 0.00000 0.00000 -0.00001 -0.00001 2.44757 D42 -0.10266 0.00000 0.00000 -0.00001 -0.00001 -0.10267 D43 0.07934 -0.00000 0.00000 0.00001 0.00001 0.07935 D44 2.67346 -0.00000 0.00000 0.00000 0.00000 2.67346 D45 -2.39485 -0.00000 0.00000 0.00001 0.00001 -2.39484 D46 0.19927 -0.00000 0.00000 0.00000 0.00000 0.19927 D47 -2.89188 -0.00000 0.00000 -0.00001 -0.00001 -2.89189 D48 0.26652 -0.00000 0.00000 -0.00001 -0.00001 0.26651 D49 -0.27039 0.00000 0.00000 -0.00000 -0.00000 -0.27040 D50 2.88801 -0.00000 0.00000 -0.00001 -0.00001 2.88800 D51 2.28731 0.00000 0.00000 -0.00001 -0.00001 2.28730 D52 -0.83748 0.00000 0.00000 -0.00001 -0.00001 -0.83749 D53 0.05084 -0.00000 0.00000 0.00001 0.00001 0.05085 D54 3.08343 -0.00000 0.00000 0.00001 0.00001 3.08343 D55 -2.52205 0.00000 0.00000 0.00001 0.00001 -2.52205 D56 0.51053 0.00000 0.00000 0.00001 0.00001 0.51054 D57 1.21007 -0.00000 0.00000 0.00001 0.00001 1.21007 D58 -2.04053 -0.00000 0.00000 0.00001 0.00001 -2.04053 D59 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0.00000 0.00000 0.00000 0.00000 -0.00684 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12460 -0.00000 0.00000 0.00000 0.00000 3.12460 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01074 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.917728D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702737 5.253491 7.299941 2 9 0 -1.095081 8.018598 3.886431 3 9 0 3.921070 9.708314 4.018115 4 8 0 3.114626 5.637914 4.849012 5 1 0 3.291299 5.419321 3.912332 6 7 0 5.239083 7.464285 0.932129 7 7 0 4.373557 6.037486 2.444628 8 7 0 4.968116 7.082829 3.068205 9 7 0 2.058749 7.509297 8.470588 10 7 0 -0.511474 9.399448 15.388813 11 6 0 4.559989 6.315726 1.166750 12 6 0 5.473132 7.920381 2.151397 13 6 0 4.956304 7.167577 4.518612 14 6 0 3.554927 6.926182 5.049168 15 6 0 2.442580 8.032162 4.944339 16 6 0 1.083232 7.559891 4.602541 17 6 0 0.139054 8.436266 4.210589 18 6 0 0.379342 9.855881 4.369272 19 6 0 1.668088 10.259519 4.335977 20 6 0 2.682214 9.397525 4.456901 21 6 0 3.103792 7.548883 6.300868 22 6 0 2.322935 6.880726 7.361953 23 6 0 1.047460 5.474389 8.868831 24 6 0 1.335497 6.724904 9.341055 25 6 0 0.939862 7.282846 10.648911 26 6 0 0.403724 6.470911 11.656218 27 6 0 0.026583 7.010283 12.875415 28 6 0 0.187992 8.381303 13.106426 29 6 0 0.729120 9.202067 12.110995 30 6 0 1.100682 8.651678 10.894381 31 6 0 -0.198833 8.944552 14.368746 32 1 0 4.193219 5.666391 0.385274 33 1 0 5.989601 8.831787 2.412269 34 1 0 0.852079 6.506131 4.685991 35 1 0 -0.453466 10.488279 4.671594 36 1 0 3.744749 8.323930 6.708286 37 1 0 0.485731 4.683710 9.344080 38 1 0 0.287180 5.404464 11.498492 39 1 0 -0.386306 6.374545 13.650214 40 1 0 0.854730 10.263471 12.292216 41 1 0 1.520233 9.280972 10.118769 42 1 0 5.344761 8.140656 4.805558 43 1 0 5.602129 6.387025 4.928718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208230 0.000000 3 F 5.961277 5.294738 0.000000 4 O 2.854516 4.931111 4.231890 0.000000 5 H 3.745253 5.098750 4.336273 0.977940 0.000000 6 N 7.611990 7.011191 4.036847 4.815696 4.105771 7 N 5.596606 5.992463 4.019401 2.743288 1.925504 8 N 5.649492 6.189306 2.981913 2.948640 2.508291 9 N 2.566285 5.587533 5.303624 4.211028 5.163804 10 N 9.355295 11.599661 12.208015 11.763721 12.728398 11 C 6.848961 6.502020 4.477516 4.013423 3.154574 12 C 6.916335 6.794219 3.015002 4.248451 3.757205 13 C 4.688839 6.143546 2.788826 2.416777 2.489220 14 C 3.360726 4.916087 2.989547 1.376067 1.905918 15 C 3.717155 3.692479 2.419361 2.488605 2.934672 16 C 3.602671 2.338434 3.607021 2.807367 3.151823 17 C 4.703112 1.342615 3.994847 4.134295 4.373508 18 C 5.614462 2.404718 3.562152 5.050067 5.326477 19 C 5.817782 3.585934 2.341109 4.869795 5.122676 20 C 5.120084 4.061383 1.350514 3.804656 4.061237 21 C 2.868785 4.866280 3.246852 2.399959 3.205510 22 C 1.742522 5.005681 4.661602 2.913113 3.869537 23 C 1.714526 5.990642 7.050758 4.523146 5.441022 24 C 2.542847 6.110179 6.627187 4.952302 5.916143 25 C 3.989469 7.100244 7.664069 6.408918 7.374516 26 C 4.706028 8.062961 9.010723 7.374342 8.331368 27 C 6.081260 9.114640 10.044808 8.708763 9.670904 28 C 6.767047 9.315908 9.914344 9.180209 10.145699 29 C 6.299637 8.507160 8.714330 8.433873 9.385734 30 C 4.982985 7.371128 7.506937 7.048774 7.999746 31 C 8.198042 10.561230 11.166579 10.608401 11.573455 32 H 7.361087 6.764399 5.441391 4.592291 3.648924 33 H 7.420966 7.281975 2.761496 4.940043 4.601733 34 H 3.020837 2.591966 4.485392 2.428888 2.780198 35 H 6.241828 2.669733 4.491319 6.024018 6.347762 36 H 3.734630 5.610709 3.030615 3.326955 4.057059 37 H 2.446275 6.588352 8.087898 5.294075 6.157615 38 H 4.433331 8.166261 9.363990 7.229421 8.159336 39 H 6.778409 9.926567 11.065479 9.500542 10.452922 40 H 7.123329 8.916190 8.841458 9.050093 9.981238 41 H 4.919319 6.875718 6.569979 6.601840 7.521229 42 H 5.274657 6.506248 2.259317 3.352478 3.524233 43 H 4.702431 6.971444 3.832247 2.599075 2.703595 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181987 6.620933 6.150774 0.000000 10 N 15.678313 14.237916 13.681740 7.618436 0.000000 11 C 1.354770 1.321040 2.090585 7.811969 15.410911 12 C 1.322655 2.200078 1.340549 7.194385 14.602477 13 C 3.609829 2.432717 1.452929 4.912302 12.370898 14 C 4.480619 2.871161 2.438412 3.779509 11.382484 15 C 4.923489 3.735768 3.286250 3.585407 10.939971 16 C 5.545463 4.219069 4.204057 3.989484 11.057610 17 C 6.140305 5.177237 5.143605 4.763622 11.238488 18 C 6.414886 5.851337 5.517194 5.014744 11.064908 19 C 5.670231 5.359321 4.752766 4.981098 11.298469 20 C 4.764348 4.266116 3.537180 4.479263 11.388870 21 C 5.778407 4.332114 3.760720 2.408603 9.954170 22 C 7.084285 5.394088 5.047187 1.301525 8.877405 23 C 9.193510 7.256058 7.183723 2.306980 7.768303 24 C 9.300253 7.567236 7.257594 1.376982 6.865848 25 C 10.626951 8.980615 8.586847 2.459326 5.390088 26 C 11.805659 10.039962 9.744849 3.737057 4.831789 27 C 13.039109 11.342127 10.982048 4.876599 3.509243 28 C 13.212416 11.691295 11.193815 5.074556 2.595220 29 C 12.178945 10.804404 10.209422 4.229178 3.510288 30 C 10.852775 9.431015 8.869462 2.845646 4.833025 31 C 14.570683 13.097418 12.564457 6.476488 1.159833 32 H 2.150652 2.100279 3.131275 8.562976 16.160942 33 H 2.150385 3.228120 2.128976 7.341921 14.525045 34 H 5.852807 4.200494 4.459997 4.097019 11.170540 35 H 7.452064 6.933187 6.600113 5.442234 10.772544 36 H 6.027936 4.878730 4.035733 2.571367 9.727473 37 H 10.054197 8.034323 8.076766 3.349824 7.731196 38 H 11.849567 9.953474 9.787635 4.091086 5.633147 39 H 13.949274 12.179289 11.880674 5.839049 3.491193 40 H 12.494382 11.279011 10.588616 4.862096 3.493131 41 H 10.075940 8.806481 8.150471 2.478978 5.649357 42 H 3.933459 3.307650 2.068635 4.962754 12.160812 43 H 4.155120 2.793255 2.085097 5.134187 12.484567 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056596 3.614557 1.517768 0.000000 15 C 4.658299 4.122774 2.692129 1.572100 0.000000 16 C 5.043852 5.040762 3.893795 2.590432 1.479085 17 C 5.771163 5.740975 4.991027 3.827762 2.451107 18 C 6.345601 5.883181 5.310166 4.373755 2.813113 19 C 5.827572 4.972154 4.517280 3.896144 2.435377 20 C 4.883504 3.909799 3.185587 2.686996 1.469434 21 C 5.477258 4.792691 2.598775 1.469024 1.584592 22 C 6.610913 6.176934 3.886065 2.620848 2.680481 23 C 8.506924 8.407935 6.088542 4.794259 4.887760 24 C 8.796820 8.380953 6.046665 4.835978 4.718652 25 C 10.195687 9.652188 7.329779 6.190549 5.946578 26 C 11.283952 10.869291 8.494513 7.334198 7.186360 27 C 12.574857 12.062244 9.703765 8.585245 8.353637 28 C 12.881647 12.172009 9.897498 8.852855 8.474947 29 C 11.949185 11.105943 8.924826 7.939411 7.460938 30 C 10.585380 9.802698 7.597289 6.570173 6.130864 31 C 14.277598 13.508654 11.258695 10.247881 9.830003 32 H 1.080214 3.136533 4.463221 4.873027 5.426479 33 H 3.150503 1.079563 2.876452 4.063521 4.430817 34 H 5.115654 5.456959 4.160552 2.759298 2.219281 35 H 7.404652 6.933257 6.349494 5.375715 3.807096 36 H 5.950304 4.890337 2.756753 2.177706 2.211851 37 H 9.280721 9.331929 7.031412 5.735409 5.865076 38 H 11.217495 10.981444 8.580676 7.388341 7.382917 39 H 13.427814 12.997901 10.609361 9.477110 9.302825 40 H 12.372939 11.386655 9.318604 8.419638 7.841639 41 H 9.908151 8.997535 6.901795 5.948603 5.402313 42 H 4.145739 2.666378 1.086333 2.176649 2.907522 43 H 3.904299 3.175112 1.092950 2.120433 3.562229 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382838 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639527 3.734487 4.059056 3.642745 2.644886 22 C 3.100400 4.137648 4.645991 4.582749 3.860399 23 C 4.748877 5.594384 6.315844 6.620378 6.126054 24 C 4.818129 5.539127 5.952804 6.136361 5.728133 25 C 6.054412 6.589663 6.809447 7.017409 6.771163 26 C 7.169517 7.705197 8.034812 8.338950 8.098565 27 C 8.358172 8.782101 8.976433 9.282999 9.144544 28 C 8.590241 8.896141 8.862779 9.090608 9.059146 29 C 7.694090 7.959337 7.777153 7.902580 7.901768 30 C 6.385887 6.756050 6.674390 6.776412 6.670733 31 C 9.946845 10.176476 10.057549 10.289362 10.332003 32 H 5.571597 6.224267 6.926017 6.563624 5.725613 33 H 5.521546 6.133457 6.029398 4.941108 3.929299 34 H 1.082038 2.111832 3.397737 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478734 4.387727 4.375366 3.699578 2.711148 37 H 5.577780 6.368249 7.177144 7.587405 7.136463 38 H 7.268680 7.894764 8.405319 8.762424 8.441844 39 H 9.242564 9.676426 9.941922 10.298959 10.152400 40 H 8.154303 8.316463 7.947652 7.997706 8.092078 41 H 5.794986 6.125992 5.889726 5.866865 5.781050 42 H 4.305709 5.247929 5.271406 4.269427 2.964867 43 H 4.680004 5.878801 6.294716 5.551958 4.220383 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612277 2.217242 1.367388 0.000000 25 C 4.864037 3.588689 2.539839 1.475911 0.000000 26 C 6.093617 4.721444 3.029353 2.508524 1.400482 27 C 7.279009 5.973967 4.410655 3.779735 2.421918 28 C 7.450532 6.309412 5.210187 4.270648 2.794869 29 C 6.490737 5.521075 4.950611 3.765182 2.421881 30 C 5.131176 4.136209 3.768401 2.486044 1.399935 31 C 8.828696 7.727473 6.621506 5.706021 4.230255 32 H 6.302767 7.324385 9.050049 9.460076 10.887585 33 H 5.009485 6.461459 8.796821 8.608584 9.784751 34 H 2.960637 3.076444 4.312634 4.685208 6.013934 35 H 4.893738 5.287804 6.708849 6.258374 6.924195 36 H 1.085133 2.128773 4.479197 3.910608 4.947704 37 H 4.931997 3.482962 1.080081 2.211014 2.943523 38 H 6.288651 4.840930 2.738254 2.738077 2.162429 39 H 8.220264 6.865744 5.072237 4.653623 3.404637 40 H 6.951512 6.156792 5.889993 4.632703 3.404677 41 H 4.481536 3.742398 4.034344 2.678142 2.147181 42 H 2.758276 4.153795 6.487369 6.216855 7.367751 43 H 3.078051 4.113087 6.091174 6.147115 7.433696 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399684 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918125 13.235200 13.610301 12.727668 11.354164 33 H 11.055603 12.180020 12.174834 11.039704 9.791843 34 H 6.984721 8.246349 8.652225 7.900245 6.573376 35 H 8.103023 8.923541 8.717637 7.641828 6.671698 36 H 6.251253 7.320103 7.320520 6.249353 4.962046 37 H 2.923490 4.253714 5.283567 5.303829 4.304226 38 H 1.084328 2.131310 3.384798 3.871983 3.401637 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084066 2.147630 41 H 3.392165 3.871190 3.392692 2.145006 1.083332 42 H 8.610078 9.730537 9.775203 8.706328 7.439564 43 H 8.502336 9.727546 10.008243 9.124460 7.809021 31 32 33 34 35 31 C 0.000000 32 H 15.019119 0.000000 33 H 13.463534 4.165985 0.000000 34 H 10.040221 5.510403 6.080512 0.000000 35 H 9.822559 7.950775 7.025784 4.190723 0.000000 36 H 8.638267 6.873435 4.873709 3.970089 5.143689 37 H 6.623493 9.745324 9.774924 5.015299 7.510475 38 H 4.583316 11.782587 11.261598 6.924085 8.544019 39 H 2.675139 14.051056 13.152248 9.050315 9.876382 40 H 2.676101 13.192949 11.226307 8.483647 7.735360 41 H 4.596810 10.721519 8.920043 6.136876 5.918175 42 H 11.082971 5.194896 2.573191 4.782275 6.256894 43 H 11.371289 4.811157 3.529804 4.757739 7.318240 36 37 38 39 40 36 H 0.000000 37 H 5.551559 0.000000 38 H 6.589699 2.280438 0.000000 39 H 8.309999 4.707670 2.454496 0.000000 40 H 6.579841 6.321503 4.956012 4.302101 0.000000 41 H 4.182798 4.775474 4.295505 4.955130 2.476302 42 H 2.492790 7.493920 8.823901 10.686076 8.984251 43 H 3.219988 6.969521 8.507410 10.579509 9.580487 41 42 43 41 H 0.000000 42 H 6.645115 0.000000 43 H 7.209260 1.776690 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251253 0.0642724 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1481521608 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1140264475 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000009 -0.000007 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1986. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2247 2164. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1986. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3236 3111. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 4 cycles NFock= 4 Conv=0.10D-07 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001741 -0.000000324 0.000000166 2 9 -0.000000248 -0.000002585 -0.000000207 3 9 -0.000001184 0.000001210 -0.000000123 4 8 0.000001653 0.000000733 0.000000061 5 1 0.000001769 0.000000490 0.000000214 6 7 0.000000489 0.000001879 0.000000230 7 7 0.000001257 0.000001298 0.000000180 8 7 0.000000691 0.000001874 0.000000207 9 7 -0.000000113 0.000000012 -0.000000300 10 7 -0.000001853 -0.000001378 -0.000000212 11 6 0.000001215 0.000001328 0.000000223 12 6 -0.000000045 0.000002196 0.000000052 13 6 0.000000501 0.000001952 0.000000222 14 6 0.000000141 0.000000462 0.000000240 15 6 -0.000000189 0.000000412 -0.000000094 16 6 0.000000176 -0.000000889 -0.000000015 17 6 -0.000000224 -0.000001752 -0.000000078 18 6 -0.000001570 -0.000001518 -0.000000161 19 6 -0.000001903 -0.000000202 -0.000000241 20 6 -0.000001477 -0.000000232 -0.000000031 21 6 0.000000319 0.000000620 -0.000000038 22 6 0.000000458 0.000000291 0.000000181 23 6 0.000001499 -0.000000804 0.000000071 24 6 0.000000522 -0.000000408 0.000000016 25 6 0.000000053 -0.000000648 -0.000000003 26 6 0.000000588 -0.000001027 -0.000000001 27 6 0.000000141 -0.000001063 0.000000020 28 6 -0.000000956 -0.000001049 -0.000000138 29 6 -0.000001545 -0.000000701 -0.000000111 30 6 -0.000001005 -0.000000502 -0.000000106 31 6 -0.000001248 -0.000001326 -0.000000388 32 1 0.000001730 0.000001076 0.000000256 33 1 -0.000000695 0.000002475 0.000000145 34 1 0.000000930 -0.000000966 0.000000024 35 1 -0.000001972 -0.000002088 -0.000000367 36 1 -0.000000529 0.000001084 0.000000075 37 1 0.000001962 -0.000001094 0.000000128 38 1 0.000001385 -0.000001079 0.000000052 39 1 0.000000564 -0.000001429 -0.000000070 40 1 -0.000002288 -0.000000641 -0.000000275 41 1 -0.000001442 -0.000000257 -0.000000173 42 1 -0.000000293 0.000002193 0.000000115 43 1 0.000000994 0.000002376 0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002585 RMS 0.000001015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000082 Search for a local minimum. Step number 161 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 1.78D-10 DEPred=-2.92D-11 R=-6.09D+00 Trust test=-6.09D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-1.61468381D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.35961 0.64039 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 0.00000 0.00000 -0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 -0.00000 0.00000 2.55210 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60039 -0.00000 -0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 -0.00000 0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 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0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 -0.00000 -0.00000 0.00000 -0.00000 2.05060 R34 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 0.00000 0.00000 -0.00000 0.00000 2.04106 R36 2.78907 0.00000 -0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 0.00000 -0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 0.00000 0.00000 -0.00000 0.00000 2.04908 R41 2.64502 -0.00000 -0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 -0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 -0.00000 -0.00000 0.00000 -0.00000 2.71249 R45 2.61926 0.00000 -0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 0.00000 0.00000 -0.00000 0.00000 2.04720 A1 1.55395 0.00000 -0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86583 A3 1.79405 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0.00000 0.00000 -0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 -0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 -0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000161 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.984906D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702775 5.253474 7.299953 2 9 0 -1.095079 8.018634 3.886482 3 9 0 3.921089 9.708308 4.018123 4 8 0 3.114620 5.637911 4.849004 5 1 0 3.291287 5.419320 3.912322 6 7 0 5.239060 7.464285 0.932114 7 7 0 4.373539 6.037483 2.444613 8 7 0 4.968107 7.082821 3.068191 9 7 0 2.058760 7.509292 8.470587 10 7 0 -0.511530 9.399462 15.388783 11 6 0 4.559963 6.315728 1.166735 12 6 0 5.473119 7.920375 2.151382 13 6 0 4.956307 7.167562 4.518598 14 6 0 3.554932 6.926173 5.049164 15 6 0 2.442594 8.032165 4.944352 16 6 0 1.083238 7.559906 4.602567 17 6 0 0.139063 8.436290 4.210627 18 6 0 0.379365 9.855902 4.369311 19 6 0 1.668114 10.259531 4.336005 20 6 0 2.682233 9.397527 4.456917 21 6 0 3.103814 7.548871 6.300871 22 6 0 2.322956 6.880715 7.361957 23 6 0 1.047490 5.474375 8.868840 24 6 0 1.335512 6.724897 9.341057 25 6 0 0.939864 7.282843 10.648906 26 6 0 0.403752 6.470905 11.656224 27 6 0 0.026597 7.010281 12.875415 28 6 0 0.187965 8.381309 13.106408 29 6 0 0.729067 9.202076 12.110966 30 6 0 1.100644 8.651683 10.894358 31 6 0 -0.198875 8.944562 14.368721 32 1 0 4.193183 5.666398 0.385260 33 1 0 5.989594 8.831777 2.412255 34 1 0 0.852077 6.506148 4.686019 35 1 0 -0.453436 10.488306 4.671642 36 1 0 3.744782 8.323909 6.708289 37 1 0 0.485766 4.683695 9.344092 38 1 0 0.287242 5.404452 11.498512 39 1 0 -0.386272 6.374541 13.650223 40 1 0 0.854645 10.263487 12.292173 41 1 0 1.520175 9.280979 10.118738 42 1 0 5.344772 8.140636 4.805546 43 1 0 5.602130 6.387003 4.928696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208251 0.000000 3 F 5.961282 5.294740 0.000000 4 O 2.854514 4.931111 4.231890 0.000000 5 H 3.745253 5.098756 4.336274 0.977940 0.000000 6 N 7.611989 7.011198 4.036847 4.815694 4.105769 7 N 5.596604 5.992472 4.019403 2.743288 1.925503 8 N 5.649488 6.189311 2.981912 2.948639 2.508290 9 N 2.566285 5.587499 5.303619 4.211030 5.163805 10 N 9.355294 11.599576 12.208006 11.763723 12.728398 11 C 6.848961 6.502030 4.477518 4.013422 3.154573 12 C 6.916331 6.794222 3.015000 4.248450 3.757203 13 C 4.688831 6.143547 2.788825 2.416777 2.489219 14 C 3.360723 4.916086 2.989548 1.376066 1.905918 15 C 3.717165 3.692479 2.419361 2.488607 2.934676 16 C 3.602687 2.338434 3.607021 2.807367 3.151830 17 C 4.703132 1.342615 3.994848 4.134295 4.373513 18 C 5.614483 2.404717 3.562152 5.050067 5.326481 19 C 5.817800 3.585934 2.341109 4.869797 5.122679 20 C 5.120095 4.061383 1.350514 3.804656 4.061239 21 C 2.868784 4.866278 3.246852 2.399959 3.205511 22 C 1.742522 5.005672 4.661602 2.913113 3.869538 23 C 1.714526 5.990638 7.050760 4.523146 5.441022 24 C 2.542847 6.110149 6.627185 4.952303 5.916143 25 C 3.989469 7.100195 7.664064 6.408919 7.374516 26 C 4.706028 8.062932 9.010718 7.374343 8.331369 27 C 6.081260 9.114596 10.044802 8.708764 9.670905 28 C 6.767046 9.315835 9.914336 9.180210 10.145699 29 C 6.299636 8.507067 8.714321 8.433874 9.385733 30 C 4.982984 7.371044 7.506929 7.048775 7.999745 31 C 8.198041 10.561149 11.166570 10.608403 11.573454 32 H 7.361089 6.764413 5.441394 4.592290 3.648922 33 H 7.420962 7.281974 2.761491 4.940041 4.601731 34 H 3.020850 2.591966 4.485393 2.428889 2.780207 35 H 6.241853 2.669731 4.491319 6.024020 6.347767 36 H 3.734626 5.610708 3.030617 3.326956 4.057059 37 H 2.446275 6.588354 8.087901 5.294074 6.157615 38 H 4.433331 8.166258 9.363987 7.229421 8.159338 39 H 6.778409 9.926535 11.065474 9.500544 10.452923 40 H 7.123328 8.916077 8.841448 9.050094 9.981236 41 H 4.919318 6.875615 6.569970 6.601841 7.521227 42 H 5.274649 6.506247 2.259315 3.352478 3.524232 43 H 4.702417 6.971444 3.832246 2.599076 2.703594 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181986 6.620935 6.150777 0.000000 10 N 15.678312 14.237919 13.681748 7.618436 0.000000 11 C 1.354770 1.321040 2.090585 7.811968 15.410908 12 C 1.322655 2.200078 1.340549 7.194385 14.602483 13 C 3.609829 2.432717 1.452929 4.912308 12.370915 14 C 4.480619 2.871162 2.438413 3.779510 11.382486 15 C 4.923490 3.735772 3.286252 3.585395 10.939950 16 C 5.545468 4.219077 4.204060 3.989459 11.057563 17 C 6.140310 5.177245 5.143608 4.763593 11.238422 18 C 6.414888 5.851342 5.517195 5.014719 11.064845 19 C 5.670231 5.359325 4.752767 4.981082 11.298427 20 C 4.764349 4.266119 3.537180 4.479252 11.388846 21 C 5.778407 4.332115 3.760720 2.408603 9.954172 22 C 7.084285 5.394089 5.047187 1.301525 8.877406 23 C 9.193509 7.256058 7.183722 2.306980 7.768302 24 C 9.300252 7.567237 7.257596 1.376982 6.865847 25 C 10.626950 8.980616 8.586850 2.459326 5.390088 26 C 11.805657 10.039962 9.744850 3.737056 4.831789 27 C 13.039108 11.342128 10.982050 4.876598 3.509242 28 C 13.212415 11.691296 11.193821 5.074557 2.595220 29 C 12.178944 10.804406 10.209431 4.229180 3.510289 30 C 10.852774 9.431016 8.869470 2.845648 4.833025 31 C 14.570681 13.097420 12.564464 6.476489 1.159833 32 H 2.150652 2.100279 3.131275 8.562975 16.160935 33 H 2.150385 3.228120 2.128976 7.341921 14.525053 34 H 5.852815 4.200504 4.460002 4.096991 11.170490 35 H 7.452065 6.933193 6.600114 5.442209 10.772468 36 H 6.027936 4.878730 4.035733 2.571374 9.727486 37 H 10.054196 8.034322 8.076764 3.349824 7.731193 38 H 11.849565 9.953474 9.787632 4.091083 5.633147 39 H 13.949272 12.179290 11.880675 5.839047 3.491193 40 H 12.494381 11.279014 10.588628 4.862099 3.493132 41 H 10.075938 8.806483 8.150481 2.478982 5.649357 42 H 3.933459 3.307650 2.068635 4.962761 12.160832 43 H 4.155120 2.793254 2.085096 5.134199 12.484597 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056597 3.614556 1.517768 0.000000 15 C 4.658303 4.122773 2.692129 1.572101 0.000000 16 C 5.043860 5.040763 3.893796 2.590432 1.479085 17 C 5.771171 5.740977 4.991027 3.827762 2.451106 18 C 6.345606 5.883180 5.310165 4.373756 2.813113 19 C 5.827576 4.972152 4.517280 3.896146 2.435377 20 C 4.883508 3.909797 3.185586 2.686997 1.469433 21 C 5.477259 4.792690 2.598773 1.469024 1.584592 22 C 6.610913 6.176933 3.886065 2.620848 2.680478 23 C 8.506923 8.407933 6.088540 4.794257 4.887761 24 C 8.796819 8.380953 6.046669 4.835978 4.718643 25 C 10.195685 9.652190 7.329787 6.190550 5.946564 26 C 11.283951 10.869290 8.494515 7.334198 7.186351 27 C 12.574855 12.062245 9.703771 8.585245 8.353625 28 C 12.881644 12.172013 9.897512 8.852856 8.474929 29 C 11.949182 11.105949 8.924845 7.939414 7.460914 30 C 10.585377 9.802703 7.597307 6.570176 6.130841 31 C 14.277595 13.508658 11.258710 10.247883 9.829983 32 H 1.080214 3.136533 4.463221 4.873028 5.426485 33 H 3.150503 1.079563 2.876452 4.063520 4.430813 34 H 5.115665 5.456963 4.160553 2.759297 2.219280 35 H 7.404656 6.933255 6.349494 5.375717 3.807097 36 H 5.950305 4.890336 2.756751 2.177706 2.211851 37 H 9.280721 9.331927 7.031410 5.735407 5.865078 38 H 11.217494 10.981440 8.580671 7.388337 7.382915 39 H 13.427813 12.997900 10.609364 9.477109 9.302817 40 H 12.372936 11.386664 9.318629 8.419643 7.841611 41 H 9.908147 8.997542 6.901818 5.948607 5.402284 42 H 4.145740 2.666378 1.086333 2.176649 2.907521 43 H 3.904298 3.175113 1.092950 2.120433 3.562229 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336453 0.000000 21 C 2.639524 3.734486 4.059057 3.642748 2.644887 22 C 3.100393 4.137642 4.645989 4.582749 3.860399 23 C 4.748874 5.594383 6.315847 6.620383 6.126056 24 C 4.818109 5.539103 5.952787 6.136351 5.728126 25 C 6.054382 6.589625 6.809413 7.017388 6.771150 26 C 7.169499 7.705175 8.034794 8.338939 8.098557 27 C 8.358146 8.782067 8.976403 9.282980 9.144532 28 C 8.590200 8.896085 8.862727 9.090573 9.059126 29 C 7.694038 7.959264 7.777082 7.902533 7.901742 30 C 6.385837 6.755982 6.674326 6.776370 6.670709 31 C 9.946801 10.176414 10.057490 10.289323 10.331980 32 H 5.571608 6.224277 6.926025 6.563630 5.725617 33 H 5.521544 6.133455 6.029392 4.941102 3.929294 34 H 1.082038 2.111832 3.397736 3.856981 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478732 4.387727 4.375369 3.699582 2.711151 37 H 5.577780 6.368253 7.177151 7.587412 7.136467 38 H 7.268677 7.894762 8.405320 8.762425 8.441842 39 H 9.242545 9.676402 9.941902 10.298947 10.152391 40 H 8.154241 8.316374 7.947563 7.997646 8.092045 41 H 5.794924 6.125907 5.889643 5.866809 5.781019 42 H 4.305708 5.247928 5.271405 4.269426 2.964866 43 H 4.680005 5.878801 6.294716 5.551958 4.220382 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217242 1.367388 0.000000 25 C 4.864037 3.588689 2.539838 1.475911 0.000000 26 C 6.093616 4.721443 3.029354 2.508524 1.400482 27 C 7.279009 5.973966 4.410655 3.779735 2.421918 28 C 7.450534 6.309412 5.210185 4.270648 2.794869 29 C 6.490741 5.521077 4.950609 3.765182 2.421881 30 C 5.131180 4.136210 3.768399 2.486044 1.399935 31 C 8.828698 7.727473 6.621504 5.706020 4.230255 32 H 6.302769 7.324385 9.050049 9.460074 10.887581 33 H 5.009482 6.461457 8.796819 8.608584 9.784753 34 H 2.960632 3.076432 4.312625 4.685183 6.013900 35 H 4.893741 5.287803 6.708856 6.258356 6.924158 36 H 1.085133 2.128774 4.479197 3.910612 4.947711 37 H 4.931998 3.482963 1.080081 2.211014 2.943521 38 H 6.288647 4.840927 2.738256 2.738076 2.162429 39 H 8.220263 6.865743 5.072238 4.653623 3.404637 40 H 6.951518 6.156794 5.889991 4.632703 3.404677 41 H 4.481542 3.742401 4.034341 2.678142 2.147181 42 H 2.758275 4.153795 6.487368 6.216860 7.367760 43 H 3.078049 4.113088 6.091171 6.147123 7.433711 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399684 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918124 13.235197 13.610295 12.727659 11.354157 33 H 11.055602 12.180021 12.174840 11.039713 9.791851 34 H 6.984698 8.246319 8.652180 7.900190 6.573324 35 H 8.103005 8.923508 8.717575 7.641744 6.671623 36 H 6.251254 7.320107 7.320530 6.249370 4.962064 37 H 2.923491 4.253714 5.283565 5.303825 4.304222 38 H 1.084328 2.131310 3.384798 3.871984 3.401637 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871190 3.392692 2.145006 1.083332 42 H 8.610081 9.730544 9.775218 8.706352 7.439586 43 H 8.502342 9.727558 10.008267 9.124494 7.809051 31 32 33 34 35 31 C 0.000000 32 H 15.019112 0.000000 33 H 13.463542 4.165985 0.000000 34 H 10.040174 5.510417 6.080513 0.000000 35 H 9.822489 7.950782 7.025778 4.190722 0.000000 36 H 8.638279 6.873437 4.873707 3.970085 5.143693 37 H 6.623490 9.745323 9.774921 5.015294 7.510487 38 H 4.583316 11.782588 11.261592 6.924077 8.544024 39 H 2.675139 14.051054 13.152247 9.050292 9.876361 40 H 2.676101 13.192939 11.226321 8.483583 7.735251 41 H 4.596810 10.721510 8.920054 6.136814 5.918077 42 H 11.082989 5.194896 2.573191 4.782275 6.256892 43 H 11.371317 4.811155 3.529805 4.757740 7.318240 36 37 38 39 40 36 H 0.000000 37 H 5.551559 0.000000 38 H 6.589693 2.280445 0.000000 39 H 8.309999 4.707672 2.454496 0.000000 40 H 6.579864 6.321498 4.956012 4.302101 0.000000 41 H 4.182824 4.775469 4.295505 4.955130 2.476302 42 H 2.492788 7.493917 8.823895 10.686079 8.984282 43 H 3.219985 6.969517 8.507405 10.579515 9.580529 41 42 43 41 H 0.000000 42 H 6.645144 0.000000 43 H 7.209299 1.776690 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251263 0.0642726 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1488370700 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1147113418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000002 0.000006 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3337 1233. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 447. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2234 212. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001675 -0.000000292 0.000000129 2 9 -0.000000286 -0.000002611 -0.000000228 3 9 -0.000001096 0.000001209 -0.000000167 4 8 0.000001584 0.000000718 0.000000160 5 1 0.000001772 0.000000554 0.000000161 6 7 0.000000440 0.000001858 0.000000222 7 7 0.000001263 0.000001210 0.000000185 8 7 0.000000619 0.000001909 0.000000265 9 7 0.000000023 0.000000041 -0.000000096 10 7 -0.000001787 -0.000001379 -0.000000171 11 6 0.000001268 0.000001417 0.000000179 12 6 0.000000036 0.000002134 0.000000002 13 6 0.000000348 0.000001912 0.000000308 14 6 0.000000402 0.000000865 0.000000164 15 6 -0.000000298 -0.000000155 0.000000057 16 6 0.000000230 -0.000000927 -0.000000017 17 6 -0.000000209 -0.000001626 -0.000000144 18 6 -0.000001596 -0.000001411 -0.000000211 19 6 -0.000002203 -0.000000283 -0.000000260 20 6 -0.000001230 -0.000000075 0.000000086 21 6 0.000000164 0.000000617 -0.000000069 22 6 0.000000470 0.000000199 0.000000058 23 6 0.000001448 -0.000000760 0.000000041 24 6 0.000000492 -0.000000431 0.000000041 25 6 0.000000008 -0.000000688 -0.000000007 26 6 0.000000544 -0.000001003 -0.000000009 27 6 0.000000114 -0.000001008 -0.000000050 28 6 -0.000000936 -0.000000951 -0.000000034 29 6 -0.000001519 -0.000000786 0.000000014 30 6 -0.000000973 -0.000000487 -0.000000101 31 6 -0.000001282 -0.000001395 -0.000000566 32 1 0.000001758 0.000001065 0.000000258 33 1 -0.000000699 0.000002481 0.000000134 34 1 0.000000926 -0.000000977 -0.000000009 35 1 -0.000001904 -0.000002127 -0.000000345 36 1 -0.000000521 0.000001125 0.000000056 37 1 0.000001981 -0.000001080 0.000000111 38 1 0.000001317 -0.000001063 0.000000023 39 1 0.000000508 -0.000001430 -0.000000088 40 1 -0.000002198 -0.000000657 -0.000000256 41 1 -0.000001369 -0.000000258 -0.000000167 42 1 -0.000000296 0.000002172 0.000000110 43 1 0.000001012 0.000002373 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002611 RMS 0.000001008 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 0.000000068 Search for a local minimum. Step number 162 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= -4.55D-11 DEPred=-4.98D-11 R= 9.12D-01 Trust test= 9.12D-01 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-5.33060462D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.71556 0.28444 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000908 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 -0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 -0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 -0.00000 0.00000 0.00000 2.55210 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 -0.00000 -0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 -0.00000 0.00000 0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 -0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 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-0.00000 -0.00000 -0.00000 -0.00000 0.02163 D91 0.00881 0.00000 -0.00000 -0.00000 -0.00000 0.00881 D92 -3.12036 -0.00000 -0.00000 -0.00000 -0.00000 -3.12036 D93 3.13436 0.00000 0.00000 -0.00000 0.00000 3.13436 D94 -0.00619 -0.00000 0.00000 -0.00000 -0.00000 -0.00619 D95 -0.00684 0.00000 0.00000 0.00000 0.00000 -0.00684 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D99 3.12460 0.00000 0.00000 0.00000 0.00000 3.12460 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01074 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 -0.00000 0.00000 0.00000 0.00326 D106 -3.14004 0.00000 -0.00000 0.00000 0.00000 -3.14004 D107 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.294007D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702770 5.253475 7.299952 2 9 0 -1.095080 8.018621 3.886474 3 9 0 3.921083 9.708310 4.018124 4 8 0 3.114623 5.637910 4.849005 5 1 0 3.291291 5.419320 3.912323 6 7 0 5.239064 7.464289 0.932117 7 7 0 4.373540 6.037488 2.444614 8 7 0 4.968108 7.082825 3.068193 9 7 0 2.058760 7.509291 8.470587 10 7 0 -0.511522 9.399463 15.388786 11 6 0 4.559966 6.315733 1.166737 12 6 0 5.473122 7.920379 2.151385 13 6 0 4.956307 7.167565 4.518600 14 6 0 3.554932 6.926174 5.049165 15 6 0 2.442591 8.032162 4.944350 16 6 0 1.083238 7.559901 4.602563 17 6 0 0.139061 8.436282 4.210621 18 6 0 0.379358 9.855894 4.369305 19 6 0 1.668106 10.259526 4.336001 20 6 0 2.682227 9.397525 4.456915 21 6 0 3.103811 7.548871 6.300871 22 6 0 2.322954 6.880716 7.361957 23 6 0 1.047486 5.474377 8.868839 24 6 0 1.335511 6.724897 9.341057 25 6 0 0.939864 7.282844 10.648908 26 6 0 0.403740 6.470908 11.656221 27 6 0 0.026587 7.010285 12.875412 28 6 0 0.187970 8.381310 13.106410 29 6 0 0.729084 9.202074 12.110973 30 6 0 1.100659 8.651681 10.894365 31 6 0 -0.198868 8.944563 14.368723 32 1 0 4.193188 5.666403 0.385260 33 1 0 5.989597 8.831781 2.412259 34 1 0 0.852079 6.506142 4.686015 35 1 0 -0.453445 10.488296 4.671633 36 1 0 3.744776 8.323912 6.708288 37 1 0 0.485761 4.683696 9.344091 38 1 0 0.287217 5.404457 11.498505 39 1 0 -0.386292 6.374546 13.650217 40 1 0 0.854674 10.263483 12.292183 41 1 0 1.520200 9.280975 10.118748 42 1 0 5.344770 8.140641 4.805548 43 1 0 5.602131 6.387008 4.928698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208246 0.000000 3 F 5.961281 5.294740 0.000000 4 O 2.854516 4.931110 4.231891 0.000000 5 H 3.745255 5.098753 4.336274 0.977940 0.000000 6 N 7.611991 7.011197 4.036848 4.815696 4.105771 7 N 5.596606 5.992466 4.019401 2.743288 1.925504 8 N 5.649490 6.189308 2.981912 2.948640 2.508291 9 N 2.566285 5.587506 5.303618 4.211030 5.163805 10 N 9.355294 11.599588 12.208003 11.763723 12.728398 11 C 6.848963 6.502026 4.477517 4.013423 3.154574 12 C 6.916334 6.794222 3.015002 4.248451 3.757205 13 C 4.688834 6.143546 2.788825 2.416777 2.489219 14 C 3.360725 4.916086 2.989548 1.376066 1.905918 15 C 3.717163 3.692478 2.419361 2.488606 2.934675 16 C 3.602683 2.338434 3.607021 2.807367 3.151828 17 C 4.703127 1.342615 3.994848 4.134294 4.373511 18 C 5.614479 2.404717 3.562152 5.050067 5.326479 19 C 5.817796 3.585934 2.341109 4.869797 5.122678 20 C 5.120092 4.061383 1.350515 3.804656 4.061239 21 C 2.868784 4.866278 3.246852 2.399959 3.205511 22 C 1.742522 5.005673 4.661601 2.913114 3.869538 23 C 1.714526 5.990637 7.050758 4.523147 5.441024 24 C 2.542847 6.110154 6.627183 4.952304 5.916144 25 C 3.989469 7.100203 7.664062 6.408920 7.374517 26 C 4.706028 8.062931 9.010717 7.374345 8.331371 27 C 6.081260 9.114598 10.044800 8.708765 9.670906 28 C 6.767046 9.315846 9.914334 9.180211 10.145699 29 C 6.299636 8.507087 8.714318 8.433874 9.385733 30 C 4.982985 7.371063 7.506927 7.048775 7.999745 31 C 8.198041 10.561161 11.166567 10.608403 11.573455 32 H 7.361091 6.764407 5.441393 4.592291 3.648923 33 H 7.420964 7.281977 2.761495 4.940042 4.601733 34 H 3.020847 2.591966 4.485393 2.428889 2.780205 35 H 6.241848 2.669731 4.491319 6.024020 6.347765 36 H 3.734627 5.610708 3.030615 3.326956 4.057059 37 H 2.446275 6.588352 8.087899 5.294076 6.157616 38 H 4.433332 8.166249 9.363986 7.229424 8.159340 39 H 6.778409 9.926532 11.065472 9.500545 10.452925 40 H 7.123329 8.916103 8.841445 9.050094 9.981236 41 H 4.919318 6.875642 6.569967 6.601840 7.521226 42 H 5.274651 6.506247 2.259316 3.352477 3.524233 43 H 4.702421 6.971444 3.832247 2.599076 2.703594 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181986 6.620934 6.150776 0.000000 10 N 15.678310 14.237917 13.681746 7.618436 0.000000 11 C 1.354770 1.321040 2.090585 7.811968 15.410907 12 C 1.322655 2.200078 1.340549 7.194385 14.602480 13 C 3.609829 2.432717 1.452929 4.912306 12.370911 14 C 4.480620 2.871161 2.438412 3.779509 11.382485 15 C 4.923491 3.735769 3.286251 3.585397 10.939951 16 C 5.545468 4.219073 4.204059 3.989463 11.057570 17 C 6.140309 5.177239 5.143606 4.763598 11.238431 18 C 6.414887 5.851337 5.517194 5.014724 11.064852 19 C 5.670232 5.359322 4.752766 4.981085 11.298430 20 C 4.764349 4.266116 3.537179 4.479252 11.388847 21 C 5.778407 4.332114 3.760719 2.408603 9.954171 22 C 7.084285 5.394089 5.047187 1.301525 8.877405 23 C 9.193511 7.256059 7.183723 2.306980 7.768302 24 C 9.300253 7.567237 7.257596 1.376982 6.865847 25 C 10.626950 8.980616 8.586850 2.459326 5.390088 26 C 11.805659 10.039964 9.744851 3.737057 4.831788 27 C 13.039109 11.342129 10.982051 4.876599 3.509242 28 C 13.212415 11.691296 11.193819 5.074556 2.595219 29 C 12.178943 10.804405 10.209427 4.229179 3.510288 30 C 10.852773 9.431015 8.869466 2.845647 4.833025 31 C 14.570680 13.097419 12.564462 6.476488 1.159833 32 H 2.150652 2.100279 3.131275 8.562975 16.160935 33 H 2.150385 3.228120 2.128976 7.341921 14.525050 34 H 5.852815 4.200501 4.460001 4.096996 11.170497 35 H 7.452064 6.933188 6.600113 5.442214 10.772478 36 H 6.027936 4.878729 4.035732 2.571372 9.727482 37 H 10.054198 8.034324 8.076766 3.349824 7.731194 38 H 11.849568 9.953477 9.787636 4.091085 5.633146 39 H 13.949274 12.179291 11.880677 5.839048 3.491193 40 H 12.494378 11.279010 10.588623 4.862097 3.493131 41 H 10.075936 8.806480 8.150476 2.478980 5.649357 42 H 3.933459 3.307650 2.068635 4.962759 12.160827 43 H 4.155119 2.793255 2.085096 5.134197 12.484593 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056597 3.614557 1.517768 0.000000 15 C 4.658301 4.122774 2.692129 1.572101 0.000000 16 C 5.043858 5.040764 3.893795 2.590432 1.479084 17 C 5.771167 5.740977 4.991027 3.827761 2.451106 18 C 6.345602 5.883181 5.310165 4.373756 2.813113 19 C 5.827573 4.972153 4.517281 3.896146 2.435378 20 C 4.883505 3.909799 3.185586 2.686997 1.469433 21 C 5.477258 4.792691 2.598773 1.469024 1.584592 22 C 6.610914 6.176934 3.886065 2.620848 2.680478 23 C 8.506925 8.407935 6.088542 4.794258 4.887760 24 C 8.796820 8.380954 6.046669 4.835978 4.718644 25 C 10.195686 9.652190 7.329786 6.190550 5.946566 26 C 11.283952 10.869292 8.494517 7.334199 7.186351 27 C 12.574857 12.062246 9.703771 8.585246 8.353626 28 C 12.881644 12.172011 9.897509 8.852856 8.474930 29 C 11.949181 11.105946 8.924839 7.939413 7.460917 30 C 10.585377 9.802700 7.597301 6.570174 6.130845 31 C 14.277595 13.508656 11.258706 10.247882 9.829984 32 H 1.080213 3.136533 4.463221 4.873028 5.426482 33 H 3.150503 1.079563 2.876452 4.063522 4.430816 34 H 5.115663 5.456964 4.160552 2.759297 2.219280 35 H 7.404652 6.933256 6.349494 5.375717 3.807097 36 H 5.950304 4.890336 2.756751 2.177706 2.211851 37 H 9.280723 9.331929 7.031411 5.735408 5.865077 38 H 11.217497 10.981444 8.580677 7.388340 7.382914 39 H 13.427814 12.997902 10.609366 9.477111 9.302816 40 H 12.372934 11.386659 9.318621 8.419640 7.841615 41 H 9.908145 8.997538 6.901810 5.948604 5.402289 42 H 4.145740 2.666378 1.086333 2.176649 2.907521 43 H 3.904298 3.175112 1.092950 2.120433 3.562229 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775087 2.382839 1.350888 0.000000 20 C 2.440255 2.729899 2.349677 1.336454 0.000000 21 C 2.639524 3.734486 4.059057 3.642748 2.644887 22 C 3.100394 4.137643 4.645989 4.582750 3.860398 23 C 4.748873 5.594382 6.315845 6.620381 6.126055 24 C 4.818111 5.539107 5.952789 6.136351 5.728126 25 C 6.054386 6.589631 6.809418 7.017390 6.771150 26 C 7.169499 7.705174 8.034792 8.338937 8.098555 27 C 8.358147 8.782068 8.976403 9.282979 9.144530 28 C 8.590205 8.896093 8.862733 9.090576 9.059126 29 C 7.694048 7.959279 7.777096 7.902541 7.901745 30 C 6.385848 6.755997 6.674340 6.776377 6.670712 31 C 9.946807 10.176423 10.057497 10.289326 10.331981 32 H 5.571604 6.224272 6.926019 6.563626 5.725614 33 H 5.521547 6.133458 6.029396 4.941106 3.929298 34 H 1.082038 2.111832 3.397736 3.856981 3.429582 35 H 3.307818 2.185030 1.088529 2.160084 3.326909 36 H 3.478732 4.387727 4.375369 3.699582 2.711150 37 H 5.577779 6.368250 7.177148 7.587410 7.136465 38 H 7.268672 7.894755 8.405312 8.762420 8.441839 39 H 9.242544 9.676400 9.941898 10.298943 10.152389 40 H 8.154254 8.316394 7.947582 7.997657 8.092049 41 H 5.794939 6.125929 5.889664 5.866821 5.781024 42 H 4.305708 5.247928 5.271406 4.269427 2.964867 43 H 4.680004 5.878800 6.294716 5.551959 4.220383 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217242 1.367388 0.000000 25 C 4.864037 3.588689 2.539839 1.475911 0.000000 26 C 6.093617 4.721444 3.029354 2.508524 1.400482 27 C 7.279009 5.973967 4.410655 3.779735 2.421918 28 C 7.450533 6.309412 5.210186 4.270648 2.794869 29 C 6.490739 5.521076 4.950610 3.765182 2.421881 30 C 5.131178 4.136209 3.768401 2.486044 1.399935 31 C 8.828697 7.727473 6.621505 5.706020 4.230255 32 H 6.302768 7.324386 9.050051 9.460075 10.887582 33 H 5.009484 6.461458 8.796821 8.608584 9.784753 34 H 2.960632 3.076433 4.312625 4.685187 6.013905 35 H 4.893741 5.287804 6.708854 6.258359 6.924164 36 H 1.085133 2.128773 4.479197 3.910611 4.947710 37 H 4.931998 3.482963 1.080081 2.211014 2.943522 38 H 6.288649 4.840929 2.738255 2.738076 2.162429 39 H 8.220264 6.865743 5.072238 4.653623 3.404637 40 H 6.951515 6.156793 5.889992 4.632703 3.404677 41 H 4.481539 3.742400 4.034343 2.678142 2.147181 42 H 2.758275 4.153794 6.487368 6.216859 7.367758 43 H 3.078049 4.113089 6.091174 6.147124 7.433710 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918125 13.235199 13.610296 12.727660 11.354158 33 H 11.055604 12.180022 12.174838 11.039709 9.791847 34 H 6.984699 8.246322 8.652187 7.900201 6.573335 35 H 8.103002 8.923507 8.717584 7.641761 6.671640 36 H 6.251255 7.320107 7.320528 6.249365 4.962058 37 H 2.923491 4.253714 5.283566 5.303827 4.304224 38 H 1.084328 2.131310 3.384798 3.871983 3.401637 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147629 41 H 3.392165 3.871190 3.392692 2.145006 1.083332 42 H 8.610082 9.730544 9.775215 8.706344 7.439578 43 H 8.502346 9.727561 10.008264 9.124487 7.809044 31 32 33 34 35 31 C 0.000000 32 H 15.019112 0.000000 33 H 13.463539 4.165985 0.000000 34 H 10.040180 5.510414 6.080515 0.000000 35 H 9.822498 7.950776 7.025782 4.190722 0.000000 36 H 8.638275 6.873436 4.873708 3.970085 5.143693 37 H 6.623491 9.745326 9.774923 5.015293 7.510483 38 H 4.583316 11.782590 11.261597 6.924073 8.544014 39 H 2.675139 14.051056 13.152249 9.050292 9.876356 40 H 2.676101 13.192939 11.226314 8.483597 7.735276 41 H 4.596810 10.721510 8.920048 6.136828 5.918104 42 H 11.082984 5.194896 2.573191 4.782275 6.256893 43 H 11.371313 4.811156 3.529803 4.757740 7.318241 36 37 38 39 40 36 H 0.000000 37 H 5.551559 0.000000 38 H 6.589697 2.280442 0.000000 39 H 8.310001 4.707671 2.454496 0.000000 40 H 6.579856 6.321500 4.956012 4.302101 0.000000 41 H 4.182815 4.775471 4.295505 4.955130 2.476302 42 H 2.492788 7.493918 8.823900 10.686081 8.984271 43 H 3.219986 6.969520 8.507413 10.579520 9.580518 41 42 43 41 H 0.000000 42 H 6.645133 0.000000 43 H 7.209287 1.776690 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251262 0.0642725 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1487832721 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1146575455 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000007 -0.000007 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1806 1313. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2003. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2498 1753. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001726 -0.000000397 0.000000121 2 9 -0.000000152 -0.000002575 -0.000000173 3 9 -0.000001403 0.000001078 -0.000000072 4 8 0.000001545 0.000000600 0.000000098 5 1 0.000001757 0.000000621 0.000000264 6 7 0.000000430 0.000001949 0.000000082 7 7 0.000001410 0.000001349 0.000000249 8 7 0.000000581 0.000001808 0.000000148 9 7 -0.000000159 0.000000045 -0.000000031 10 7 -0.000001783 -0.000001426 -0.000000305 11 6 0.000001207 0.000001357 0.000000324 12 6 -0.000000029 0.000002030 0.000000189 13 6 0.000000457 0.000001940 0.000000107 14 6 0.000000422 0.000000687 0.000000089 15 6 -0.000000079 0.000000293 -0.000000021 16 6 0.000000110 -0.000000903 -0.000000074 17 6 -0.000000541 -0.000001743 -0.000000155 18 6 -0.000001512 -0.000001420 -0.000000261 19 6 -0.000001622 -0.000000594 -0.000000176 20 6 -0.000001354 0.000000260 -0.000000105 21 6 0.000000192 0.000000653 0.000000048 22 6 0.000000420 0.000000167 0.000000142 23 6 0.000001511 -0.000000642 0.000000070 24 6 0.000000514 -0.000000436 0.000000013 25 6 0.000000041 -0.000000628 -0.000000054 26 6 0.000000640 -0.000000981 -0.000000066 27 6 0.000000152 -0.000001251 -0.000000048 28 6 -0.000000903 -0.000001102 -0.000000222 29 6 -0.000001491 -0.000000640 -0.000000287 30 6 -0.000001014 -0.000000587 -0.000000173 31 6 -0.000001443 -0.000001145 0.000000012 32 1 0.000001739 0.000001064 0.000000215 33 1 -0.000000675 0.000002522 0.000000129 34 1 0.000000894 -0.000001160 0.000000006 35 1 -0.000002028 -0.000002052 -0.000000293 36 1 -0.000000494 0.000001123 0.000000066 37 1 0.000002014 -0.000001071 0.000000096 38 1 0.000001417 -0.000001085 0.000000076 39 1 0.000000583 -0.000001440 -0.000000019 40 1 -0.000002308 -0.000000583 -0.000000256 41 1 -0.000001464 -0.000000260 -0.000000161 42 1 -0.000000294 0.000002201 0.000000137 43 1 0.000000983 0.000002376 0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002575 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000091 Search for a local minimum. Step number 163 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 DE= 4.05D-11 DEPred=-8.29D-12 R=-4.88D+00 Trust test=-4.88D+00 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.36844388D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.24570 0.75430 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000681 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 0.00000 3.29289 R2 3.23998 -0.00000 -0.00000 0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 0.00000 -0.00000 2.53717 R4 2.55210 0.00000 -0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 -0.00000 0.00000 2.56014 R8 2.49946 0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 -0.00000 -0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 -0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 -0.00000 -0.00000 0.00000 0.00000 2.60212 R15 2.19177 -0.00000 -0.00000 0.00000 -0.00000 2.19177 R16 2.04131 0.00000 0.00000 -0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 -0.00000 0.00000 2.86817 R19 2.05287 0.00000 0.00000 -0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 0.00000 0.00000 -0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 -0.00000 0.00000 2.79506 R24 2.77683 -0.00000 -0.00000 0.00000 0.00000 2.77683 R25 2.99444 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 0.00000 0.00000 -0.00000 -0.00000 2.54457 R27 2.04476 0.00000 0.00000 -0.00000 0.00000 2.04476 R28 2.73731 0.00000 0.00000 -0.00000 0.00000 2.73731 R29 2.55281 0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 -0.00000 0.00000 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-0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 -0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 -0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 -0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.602384D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702775 5.253473 7.299954 2 9 0 -1.095080 8.018630 3.886485 3 9 0 3.921086 9.708309 4.018122 4 8 0 3.114621 5.637910 4.849003 5 1 0 3.291289 5.419319 3.912321 6 7 0 5.239062 7.464287 0.932114 7 7 0 4.373539 6.037485 2.444612 8 7 0 4.968107 7.082823 3.068190 9 7 0 2.058761 7.509290 8.470586 10 7 0 -0.511531 9.399465 15.388781 11 6 0 4.559964 6.315730 1.166734 12 6 0 5.473120 7.920377 2.151382 13 6 0 4.956307 7.167563 4.518598 14 6 0 3.554932 6.926173 5.049163 15 6 0 2.442593 8.032163 4.944352 16 6 0 1.083238 7.559904 4.602568 17 6 0 0.139062 8.436288 4.210630 18 6 0 0.379362 9.855900 4.369316 19 6 0 1.668111 10.259529 4.336009 20 6 0 2.682231 9.397526 4.456918 21 6 0 3.103815 7.548869 6.300871 22 6 0 2.322957 6.880714 7.361957 23 6 0 1.047491 5.474374 8.868840 24 6 0 1.335513 6.724896 9.341057 25 6 0 0.939864 7.282843 10.648906 26 6 0 0.403747 6.470906 11.656223 27 6 0 0.026592 7.010284 12.875413 28 6 0 0.187965 8.381310 13.106407 29 6 0 0.729073 9.202076 12.110967 30 6 0 1.100649 8.651682 10.894359 31 6 0 -0.198876 8.944565 14.368719 32 1 0 4.193186 5.666400 0.385258 33 1 0 5.989595 8.831779 2.412255 34 1 0 0.852078 6.506146 4.686018 35 1 0 -0.453439 10.488302 4.671649 36 1 0 3.744782 8.323908 6.708289 37 1 0 0.485767 4.683694 9.344092 38 1 0 0.287232 5.404455 11.498509 39 1 0 -0.386282 6.374545 13.650219 40 1 0 0.854655 10.263486 12.292174 41 1 0 1.520185 9.280977 10.118740 42 1 0 5.344771 8.140638 4.805545 43 1 0 5.602131 6.387005 4.928695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208249 0.000000 3 F 5.961283 5.294740 0.000000 4 O 2.854516 4.931111 4.231891 0.000000 5 H 3.745255 5.098757 4.336274 0.977940 0.000000 6 N 7.611991 7.011203 4.036848 4.815695 4.105770 7 N 5.596606 5.992473 4.019403 2.743288 1.925504 8 N 5.649490 6.189312 2.981913 2.948639 2.508290 9 N 2.566285 5.587497 5.303619 4.211030 5.163806 10 N 9.355294 11.599570 12.208004 11.763724 12.728398 11 C 6.848963 6.502034 4.477518 4.013422 3.154574 12 C 6.916333 6.794225 3.015001 4.248450 3.757204 13 C 4.688832 6.143547 2.788826 2.416777 2.489219 14 C 3.360724 4.916086 2.989548 1.376066 1.905918 15 C 3.717164 3.692479 2.419361 2.488607 2.934676 16 C 3.602686 2.338434 3.607021 2.807367 3.151830 17 C 4.703130 1.342615 3.994847 4.134295 4.373514 18 C 5.614481 2.404717 3.562152 5.050067 5.326482 19 C 5.817798 3.585934 2.341110 4.869797 5.122680 20 C 5.120094 4.061383 1.350515 3.804656 4.061240 21 C 2.868784 4.866277 3.246853 2.399959 3.205511 22 C 1.742522 5.005670 4.661603 2.913114 3.869539 23 C 1.714526 5.990635 7.050760 4.523147 5.441024 24 C 2.542847 6.110146 6.627185 4.952304 5.916144 25 C 3.989469 7.100191 7.664063 6.408920 7.374517 26 C 4.706028 8.062924 9.010718 7.374345 8.331371 27 C 6.081260 9.114589 10.044801 8.708766 9.670907 28 C 6.767046 9.315830 9.914335 9.180211 10.145700 29 C 6.299636 8.507066 8.714319 8.433875 9.385734 30 C 4.982984 7.371043 7.506928 7.048776 7.999745 31 C 8.198041 10.561144 11.166568 10.608403 11.573455 32 H 7.361091 6.764417 5.441394 4.592290 3.648923 33 H 7.420963 7.281977 2.761493 4.940042 4.601732 34 H 3.020850 2.591966 4.485393 2.428889 2.780207 35 H 6.241850 2.669731 4.491320 6.024020 6.347767 36 H 3.734626 5.610707 3.030618 3.326956 4.057059 37 H 2.446275 6.588350 8.087901 5.294076 6.157617 38 H 4.433332 8.166248 9.363987 7.229424 8.159341 39 H 6.778410 9.926526 11.065473 9.500546 10.452925 40 H 7.123328 8.916078 8.841446 9.050094 9.981236 41 H 4.919318 6.875618 6.569968 6.601840 7.521226 42 H 5.274650 6.506247 2.259316 3.352478 3.524233 43 H 4.702418 6.971445 3.832247 2.599076 2.703594 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181987 6.620935 6.150777 0.000000 10 N 15.678311 14.237918 13.681747 7.618436 0.000000 11 C 1.354770 1.321040 2.090585 7.811969 15.410908 12 C 1.322655 2.200078 1.340549 7.194386 14.602482 13 C 3.609829 2.432717 1.452929 4.912307 12.370914 14 C 4.480620 2.871162 2.438413 3.779509 11.382486 15 C 4.923492 3.735772 3.286252 3.585395 10.939948 16 C 5.545471 4.219078 4.204061 3.989458 11.057561 17 C 6.140314 5.177246 5.143609 4.763591 11.238418 18 C 6.414893 5.851344 5.517197 5.014716 11.064838 19 C 5.670236 5.359327 4.752768 4.981079 11.298421 20 C 4.764351 4.266120 3.537181 4.479250 11.388842 21 C 5.778407 4.332115 3.760720 2.408603 9.954171 22 C 7.084286 5.394090 5.047187 1.301525 8.877405 23 C 9.193510 7.256059 7.183723 2.306980 7.768302 24 C 9.300253 7.567238 7.257596 1.376982 6.865847 25 C 10.626950 8.980617 8.586850 2.459326 5.390088 26 C 11.805659 10.039964 9.744851 3.737056 4.831788 27 C 13.039109 11.342129 10.982051 4.876599 3.509242 28 C 13.212415 11.691296 11.193820 5.074556 2.595219 29 C 12.178943 10.804406 10.209430 4.229180 3.510288 30 C 10.852774 9.431016 8.869468 2.845648 4.833025 31 C 14.570681 13.097420 12.564463 6.476488 1.159833 32 H 2.150652 2.100279 3.131275 8.562976 16.160935 33 H 2.150385 3.228120 2.128976 7.341921 14.525051 34 H 5.852817 4.200505 4.460002 4.096991 11.170490 35 H 7.452070 6.933194 6.600116 5.442204 10.772458 36 H 6.027937 4.878730 4.035732 2.571374 9.727484 37 H 10.054198 8.034324 8.076766 3.349824 7.731194 38 H 11.849567 9.953477 9.787635 4.091084 5.633146 39 H 13.949274 12.179291 11.880677 5.839048 3.491192 40 H 12.494379 11.279012 10.588625 4.862098 3.493131 41 H 10.075937 8.806481 8.150479 2.478981 5.649357 42 H 3.933459 3.307650 2.068635 4.962761 12.160830 43 H 4.155119 2.793254 2.085096 5.134198 12.484597 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056598 3.614557 1.517768 0.000000 15 C 4.658304 4.122775 2.692129 1.572100 0.000000 16 C 5.043862 5.040765 3.893795 2.590432 1.479084 17 C 5.771174 5.740979 4.991027 3.827762 2.451106 18 C 6.345610 5.883183 5.310166 4.373756 2.813113 19 C 5.827579 4.972155 4.517281 3.896146 2.435378 20 C 4.883509 3.909799 3.185586 2.686997 1.469433 21 C 5.477259 4.792691 2.598773 1.469024 1.584592 22 C 6.610915 6.176934 3.886065 2.620848 2.680478 23 C 8.506925 8.407934 6.088541 4.794258 4.887760 24 C 8.796820 8.380954 6.046669 4.835978 4.718643 25 C 10.195686 9.652190 7.329787 6.190550 5.946563 26 C 11.283953 10.869292 8.494517 7.334199 7.186350 27 C 12.574857 12.062246 9.703772 8.585246 8.353624 28 C 12.881645 12.172012 9.897511 8.852856 8.474927 29 C 11.949182 11.105947 8.924843 7.939413 7.460913 30 C 10.585377 9.802701 7.597304 6.570175 6.130840 31 C 14.277595 13.508657 11.258709 10.247882 9.829981 32 H 1.080213 3.136533 4.463221 4.873029 5.426486 33 H 3.150503 1.079563 2.876452 4.063521 4.430815 34 H 5.115666 5.456965 4.160553 2.759297 2.219280 35 H 7.404660 6.933259 6.349494 5.375716 3.807097 36 H 5.950305 4.890336 2.756751 2.177706 2.211851 37 H 9.280723 9.331929 7.031411 5.735408 5.865078 38 H 11.217497 10.981443 8.580675 7.388339 7.382914 39 H 13.427815 12.997901 10.609366 9.477111 9.302815 40 H 12.372934 11.386661 9.318625 8.419642 7.841610 41 H 9.908146 8.997540 6.901815 5.948606 5.402283 42 H 4.145740 2.666378 1.086333 2.176649 2.907520 43 H 3.904297 3.175112 1.092950 2.120433 3.562228 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440255 2.729899 2.349678 1.336454 0.000000 21 C 2.639524 3.734485 4.059056 3.642747 2.644887 22 C 3.100392 4.137640 4.645987 4.582748 3.860398 23 C 4.748872 5.594380 6.315843 6.620380 6.126055 24 C 4.818107 5.539100 5.952782 6.136347 5.728125 25 C 6.054381 6.589622 6.809408 7.017384 6.771148 26 C 7.169496 7.705169 8.034786 8.338933 8.098554 27 C 8.358143 8.782061 8.976395 9.282974 9.144528 28 C 8.590198 8.896081 8.862720 9.090567 9.059123 29 C 7.694038 7.959263 7.777078 7.902529 7.901739 30 C 6.385838 6.755981 6.674323 6.776366 6.670707 31 C 9.946799 10.176410 10.057482 10.289317 10.331977 32 H 5.571610 6.224281 6.926029 6.563633 5.725618 33 H 5.521546 6.133458 6.029396 4.941106 3.929297 34 H 1.082038 2.111832 3.397736 3.856981 3.429581 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478732 4.387727 4.375368 3.699582 2.711151 37 H 5.577779 6.368250 7.177147 7.587409 7.136466 38 H 7.268673 7.894755 8.405311 8.762419 8.441839 39 H 9.242541 9.676395 9.941892 10.298939 10.152388 40 H 8.154241 8.316374 7.947560 7.997643 8.092043 41 H 5.794926 6.125909 5.889643 5.866807 5.781017 42 H 4.305708 5.247928 5.271405 4.269426 2.964866 43 H 4.680005 5.878801 6.294716 5.551958 4.220383 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217242 1.367388 0.000000 25 C 4.864037 3.588689 2.539838 1.475911 0.000000 26 C 6.093616 4.721444 3.029354 2.508524 1.400482 27 C 7.279009 5.973967 4.410655 3.779735 2.421918 28 C 7.450533 6.309412 5.210186 4.270648 2.794869 29 C 6.490740 5.521076 4.950610 3.765182 2.421881 30 C 5.131179 4.136210 3.768400 2.486044 1.399935 31 C 8.828697 7.727473 6.621504 5.706020 4.230255 32 H 6.302769 7.324387 9.050051 9.460076 10.887583 33 H 5.009483 6.461458 8.796820 8.608584 9.784753 34 H 2.960632 3.076432 4.312625 4.685183 6.013900 35 H 4.893739 5.287800 6.708851 6.258350 6.924151 36 H 1.085133 2.128773 4.479197 3.910612 4.947711 37 H 4.931998 3.482963 1.080081 2.211014 2.943522 38 H 6.288648 4.840928 2.738256 2.738076 2.162429 39 H 8.220263 6.865743 5.072238 4.653623 3.404637 40 H 6.951516 6.156793 5.889991 4.632703 3.404677 41 H 4.481540 3.742400 4.034342 2.678142 2.147181 42 H 2.758274 4.153795 6.487368 6.216859 7.367760 43 H 3.078048 4.113088 6.091173 6.147124 7.433712 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918126 13.235199 13.610296 12.727660 11.354158 33 H 11.055603 12.180021 12.174839 11.039711 9.791849 34 H 6.984697 8.246318 8.652180 7.900191 6.573325 35 H 8.102994 8.923496 8.717566 7.641738 6.671618 36 H 6.251254 7.320107 7.320529 6.249369 4.962062 37 H 2.923491 4.253714 5.283565 5.303826 4.304223 38 H 1.084328 2.131310 3.384798 3.871984 3.401637 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147629 41 H 3.392165 3.871190 3.392692 2.145006 1.083332 42 H 8.610082 9.730545 9.775217 8.706349 7.439583 43 H 8.502345 9.727561 10.008267 9.124492 7.809049 31 32 33 34 35 31 C 0.000000 32 H 15.019112 0.000000 33 H 13.463540 4.165985 0.000000 34 H 10.040173 5.510419 6.080514 0.000000 35 H 9.822479 7.950787 7.025782 4.190722 0.000000 36 H 8.638277 6.873437 4.873707 3.970085 5.143691 37 H 6.623491 9.745326 9.774922 5.015294 7.510481 38 H 4.583316 11.782591 11.261595 6.924075 8.544011 39 H 2.675139 14.051056 13.152248 9.050290 9.876348 40 H 2.676101 13.192939 11.226317 8.483585 7.735248 41 H 4.596810 10.721510 8.920051 6.136817 5.918076 42 H 11.082987 5.194896 2.573191 4.782274 6.256892 43 H 11.371317 4.811155 3.529804 4.757740 7.318240 36 37 38 39 40 36 H 0.000000 37 H 5.551559 0.000000 38 H 6.589695 2.280444 0.000000 39 H 8.310000 4.707672 2.454496 0.000000 40 H 6.579861 6.321499 4.956012 4.302101 0.000000 41 H 4.182821 4.775470 4.295505 4.955130 2.476302 42 H 2.492787 7.493918 8.823898 10.686080 8.984277 43 H 3.219984 6.969519 8.507410 10.579519 9.580525 41 42 43 41 H 0.000000 42 H 6.645139 0.000000 43 H 7.209295 1.776690 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251263 0.0642726 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1488539450 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1147282174 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000003 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3337 1233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1917 70. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001663 -0.000000382 0.000000099 2 9 -0.000000116 -0.000002590 -0.000000208 3 9 -0.000001437 0.000001083 0.000000005 4 8 0.000001553 0.000000582 0.000000118 5 1 0.000001754 0.000000625 0.000000256 6 7 0.000000457 0.000001916 0.000000056 7 7 0.000001394 0.000001431 0.000000263 8 7 0.000000546 0.000001771 0.000000114 9 7 -0.000000102 0.000000005 0.000000050 10 7 -0.000001737 -0.000001454 -0.000000358 11 6 0.000001197 0.000001330 0.000000313 12 6 -0.000000011 0.000002036 0.000000267 13 6 0.000000463 0.000001923 0.000000093 14 6 0.000000497 0.000000696 0.000000111 15 6 -0.000000093 0.000000334 -0.000000023 16 6 0.000000095 -0.000000918 -0.000000047 17 6 -0.000000578 -0.000001671 -0.000000155 18 6 -0.000001464 -0.000001483 -0.000000280 19 6 -0.000001606 -0.000000639 -0.000000192 20 6 -0.000001368 0.000000297 -0.000000137 21 6 0.000000168 0.000000655 0.000000038 22 6 0.000000442 0.000000157 0.000000128 23 6 0.000001485 -0.000000612 0.000000084 24 6 0.000000515 -0.000000432 0.000000003 25 6 0.000000036 -0.000000625 -0.000000066 26 6 0.000000563 -0.000000942 -0.000000124 27 6 0.000000053 -0.000001369 -0.000000117 28 6 -0.000000859 -0.000001147 -0.000000312 29 6 -0.000001327 -0.000000598 -0.000000345 30 6 -0.000000942 -0.000000637 -0.000000164 31 6 -0.000001529 -0.000001037 0.000000257 32 1 0.000001734 0.000001067 0.000000209 33 1 -0.000000660 0.000002524 0.000000123 34 1 0.000000890 -0.000001180 0.000000013 35 1 -0.000002048 -0.000002034 -0.000000332 36 1 -0.000000517 0.000001136 0.000000056 37 1 0.000002007 -0.000001065 0.000000086 38 1 0.000001328 -0.000001065 0.000000049 39 1 0.000000499 -0.000001422 -0.000000027 40 1 -0.000002225 -0.000000579 -0.000000203 41 1 -0.000001401 -0.000000274 -0.000000112 42 1 -0.000000295 0.000002203 0.000000140 43 1 0.000000976 0.000002387 0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002590 RMS 0.000001006 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 0.000000054 Search for a local minimum. Step number 164 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -3.87D-11 DEPred=-1.60D-11 R= 2.41D+00 Trust test= 2.41D+00 RLast= 1.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-4.11049411D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.74138 0.25862 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 -0.00000 0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 -0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 -0.00000 0.00000 0.00000 2.56014 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 -0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 0.00000 2.49640 R11 2.53327 -0.00000 -0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 -0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 -0.00000 0.00000 0.00000 2.86817 R19 2.05287 0.00000 -0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 -0.00000 -0.00000 -0.00000 -0.00000 2.77605 R23 2.79506 0.00000 -0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 -0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 -0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 0.00000 -0.00000 0.00000 0.00000 2.04476 R28 2.73731 0.00000 -0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 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0.00088 -0.00000 -0.00000 0.00000 0.00000 0.00088 D110 3.14142 0.00000 -0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 0.00000 0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.606116D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702784 5.253470 7.299958 2 9 0 -1.095076 8.018627 3.886480 3 9 0 3.921092 9.708308 4.018130 4 8 0 3.114622 5.637909 4.849005 5 1 0 3.291286 5.419320 3.912322 6 7 0 5.239054 7.464292 0.932113 7 7 0 4.373528 6.037491 2.444610 8 7 0 4.968103 7.082824 3.068189 9 7 0 2.058762 7.509291 8.470588 10 7 0 -0.511539 9.399466 15.388779 11 6 0 4.559951 6.315738 1.166733 12 6 0 5.473119 7.920377 2.151382 13 6 0 4.956308 7.167561 4.518597 14 6 0 3.554934 6.926171 5.049166 15 6 0 2.442595 8.032163 4.944355 16 6 0 1.083240 7.559904 4.602571 17 6 0 0.139065 8.436286 4.210626 18 6 0 0.379366 9.855898 4.369304 19 6 0 1.668115 10.259528 4.336001 20 6 0 2.682234 9.397525 4.456919 21 6 0 3.103818 7.548869 6.300873 22 6 0 2.322961 6.880713 7.361960 23 6 0 1.047499 5.474372 8.868844 24 6 0 1.335517 6.724895 9.341059 25 6 0 0.939865 7.282843 10.648908 26 6 0 0.403745 6.470906 11.656223 27 6 0 0.026588 7.010284 12.875412 28 6 0 0.187962 8.381311 13.106407 29 6 0 0.729072 9.202076 12.110968 30 6 0 1.100651 8.651681 10.894361 31 6 0 -0.198882 8.944566 14.368718 32 1 0 4.193166 5.666412 0.385256 33 1 0 5.989599 8.831776 2.412256 34 1 0 0.852079 6.506146 4.686028 35 1 0 -0.453436 10.488303 4.671629 36 1 0 3.744786 8.323907 6.708290 37 1 0 0.485777 4.683690 9.344097 38 1 0 0.287230 5.404455 11.498510 39 1 0 -0.386288 6.374545 13.650218 40 1 0 0.854654 10.263486 12.292175 41 1 0 1.520189 9.280976 10.118743 42 1 0 5.344775 8.140634 4.805546 43 1 0 5.602131 6.387000 4.928691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208257 0.000000 3 F 5.961280 5.294742 0.000000 4 O 2.854514 4.931108 4.231890 0.000000 5 H 3.745253 5.098748 4.336273 0.977940 0.000000 6 N 7.611990 7.011189 4.036847 4.815696 4.105771 7 N 5.596603 5.992455 4.019397 2.743287 1.925503 8 N 5.649488 6.189303 2.981910 2.948640 2.508291 9 N 2.566286 5.587501 5.303615 4.211030 5.163805 10 N 9.355294 11.599574 12.208000 11.763723 12.728397 11 C 6.848961 6.502014 4.477514 4.013422 3.154574 12 C 6.916332 6.794218 3.015001 4.248451 3.757205 13 C 4.688830 6.143544 2.788823 2.416777 2.489219 14 C 3.360723 4.916085 2.989546 1.376066 1.905918 15 C 3.717166 3.692478 2.419360 2.488607 2.934675 16 C 3.602689 2.338434 3.607022 2.807366 3.151826 17 C 4.703138 1.342615 3.994849 4.134292 4.373507 18 C 5.614491 2.404717 3.562152 5.050066 5.326475 19 C 5.817806 3.585935 2.341109 4.869797 5.122675 20 C 5.120096 4.061383 1.350515 3.804655 4.061237 21 C 2.868784 4.866279 3.246849 2.399959 3.205511 22 C 1.742522 5.005675 4.661599 2.913113 3.869538 23 C 1.714526 5.990643 7.050757 4.523146 5.441022 24 C 2.542847 6.110152 6.627181 4.952303 5.916143 25 C 3.989469 7.100197 7.664059 6.408919 7.374515 26 C 4.706028 8.062928 9.010713 7.374344 8.331370 27 C 6.081260 9.114592 10.044797 8.708765 9.670905 28 C 6.767046 9.315834 9.914330 9.180211 10.145698 29 C 6.299636 8.507071 8.714314 8.433874 9.385732 30 C 4.982985 7.371049 7.506923 7.048775 7.999744 31 C 8.198042 10.561148 11.166564 10.608403 11.573454 32 H 7.361089 6.764391 5.441389 4.592290 3.648923 33 H 7.420963 7.281976 2.761496 4.940043 4.601733 34 H 3.020849 2.591965 4.485395 2.428888 2.780206 35 H 6.241865 2.669730 4.491319 6.024020 6.347762 36 H 3.734625 5.610710 3.030612 3.326956 4.057059 37 H 2.446275 6.588360 8.087898 5.294074 6.157614 38 H 4.433331 8.166251 9.363983 7.229423 8.159339 39 H 6.778409 9.926528 11.065469 9.500545 10.452924 40 H 7.123329 8.916084 8.841441 9.050094 9.981235 41 H 4.919318 6.875626 6.569963 6.601840 7.521225 42 H 5.274647 6.506247 2.259314 3.352477 3.524233 43 H 4.702415 6.971441 3.832244 2.599075 2.703593 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181986 6.620932 6.150777 0.000000 10 N 15.678310 14.237916 13.681749 7.618437 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410905 12 C 1.322655 2.200078 1.340549 7.194386 14.602483 13 C 3.609829 2.432717 1.452929 4.912309 12.370918 14 C 4.480620 2.871159 2.438412 3.779509 11.382486 15 C 4.923489 3.735766 3.286250 3.585393 10.939946 16 C 5.545466 4.219067 4.204057 3.989456 11.057558 17 C 6.140301 5.177229 5.143601 4.763595 11.238421 18 C 6.414875 5.851325 5.517187 5.014725 11.064849 19 C 5.670221 5.359311 4.752759 4.981087 11.298429 20 C 4.764344 4.266109 3.537176 4.479251 11.388843 21 C 5.778406 4.332112 3.760719 2.408603 9.954172 22 C 7.084285 5.394087 5.047186 1.301525 8.877406 23 C 9.193509 7.256056 7.183721 2.306980 7.768302 24 C 9.300252 7.567235 7.257596 1.376982 6.865848 25 C 10.626949 8.980614 8.586850 2.459326 5.390088 26 C 11.805658 10.039962 9.744851 3.737057 4.831789 27 C 13.039108 11.342127 10.982052 4.876599 3.509242 28 C 13.212414 11.691294 11.193821 5.074557 2.595220 29 C 12.178941 10.804403 10.209430 4.229180 3.510289 30 C 10.852772 9.431013 8.869468 2.845647 4.833025 31 C 14.570680 13.097418 12.564464 6.476489 1.159833 32 H 2.150652 2.100279 3.131275 8.562971 16.160930 33 H 2.150385 3.228120 2.128976 7.341923 14.525055 34 H 5.852818 4.200500 4.460002 4.096985 11.170481 35 H 7.452051 6.933175 6.600106 5.442219 10.772476 36 H 6.027935 4.878727 4.035731 2.571375 9.727488 37 H 10.054197 8.034321 8.076764 3.349824 7.731194 38 H 11.849567 9.953475 9.787635 4.091084 5.633147 39 H 13.949273 12.179290 11.880677 5.839048 3.491193 40 H 12.494377 11.279009 10.588625 4.862098 3.493132 41 H 10.075935 8.806478 8.150478 2.478980 5.649358 42 H 3.933459 3.307650 2.068635 4.962762 12.160834 43 H 4.155119 2.793256 2.085097 5.134203 12.484605 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056596 3.614558 1.517768 0.000000 15 C 4.658298 4.122775 2.692129 1.572102 0.000000 16 C 5.043853 5.040764 3.893794 2.590431 1.479084 17 C 5.771155 5.740973 4.991025 3.827761 2.451106 18 C 6.345588 5.883174 5.310164 4.373756 2.813113 19 C 5.827560 4.972147 4.517280 3.896147 2.435378 20 C 4.883498 3.909796 3.185586 2.686997 1.469433 21 C 5.477256 4.792691 2.598773 1.469024 1.584592 22 C 6.610912 6.176934 3.886066 2.620847 2.680478 23 C 8.506923 8.407934 6.088540 4.794257 4.887760 24 C 8.796817 8.380954 6.046670 4.835977 4.718642 25 C 10.195683 9.652190 7.329789 6.190550 5.946562 26 C 11.283950 10.869292 8.494519 7.334198 7.186348 27 C 12.574854 12.062247 9.703774 8.585246 8.353622 28 C 12.881642 12.172013 9.897514 8.852856 8.474925 29 C 11.949178 11.105948 8.924845 7.939413 7.460911 30 C 10.585374 9.802702 7.597306 6.570175 6.130839 31 C 14.277592 13.508658 11.258712 10.247883 9.829979 32 H 1.080214 3.136533 4.463221 4.873026 5.426478 33 H 3.150503 1.079563 2.876452 4.063523 4.430818 34 H 5.115663 5.456967 4.160553 2.759297 2.219280 35 H 7.404636 6.933249 6.349494 5.375718 3.807098 36 H 5.950302 4.890336 2.756751 2.177706 2.211851 37 H 9.280720 9.331928 7.031409 5.735407 5.865078 38 H 11.217495 10.981444 8.580677 7.388339 7.382912 39 H 13.427812 12.997903 10.609368 9.477111 9.302813 40 H 12.372930 11.386661 9.318628 8.419642 7.841608 41 H 9.908142 8.997540 6.901816 5.948605 5.402282 42 H 4.145740 2.666378 1.086333 2.176649 2.907522 43 H 3.904299 3.175112 1.092950 2.120433 3.562229 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448524 0.000000 19 C 2.775087 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639524 3.734488 4.059062 3.642752 2.644888 22 C 3.100392 4.137645 4.645995 4.582755 3.860399 23 C 4.748874 5.594388 6.315856 6.620389 6.126057 24 C 4.818106 5.539106 5.952794 6.136356 5.728126 25 C 6.054379 6.589627 6.809420 7.017392 6.771149 26 C 7.169493 7.705173 8.034796 8.338941 8.098555 27 C 8.358140 8.782065 8.976405 9.282982 9.144529 28 C 8.590195 8.896085 8.862731 9.090576 9.059124 29 C 7.694035 7.959268 7.777090 7.902538 7.901740 30 C 6.385836 6.755987 6.674336 6.776376 6.670708 31 C 9.946796 10.176414 10.057494 10.289325 10.331978 32 H 5.571597 6.224258 6.926002 6.563610 5.725605 33 H 5.521549 6.133457 6.029393 4.941103 3.929298 34 H 1.082038 2.111832 3.397736 3.856982 3.429582 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478732 4.387730 4.375375 3.699588 2.711152 37 H 5.577781 6.368258 7.177160 7.587419 7.136468 38 H 7.268670 7.894758 8.405320 8.762426 8.441840 39 H 9.242538 9.676398 9.941902 10.298947 10.152388 40 H 8.154239 8.316379 7.947573 7.997652 8.092044 41 H 5.794925 6.125916 5.889657 5.866818 5.781019 42 H 4.305708 5.247928 5.271406 4.269428 2.964868 43 H 4.680003 5.878799 6.294715 5.551958 4.220383 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217242 1.367388 0.000000 25 C 4.864038 3.588689 2.539838 1.475911 0.000000 26 C 6.093617 4.721443 3.029353 2.508524 1.400482 27 C 7.279010 5.973967 4.410655 3.779735 2.421918 28 C 7.450534 6.309412 5.210186 4.270648 2.794869 29 C 6.490740 5.521076 4.950610 3.765182 2.421881 30 C 5.131179 4.136209 3.768400 2.486044 1.399935 31 C 8.828698 7.727473 6.621505 5.706021 4.230255 32 H 6.302765 7.324383 9.050048 9.460072 10.887578 33 H 5.009484 6.461459 8.796820 8.608586 9.784755 34 H 2.960629 3.076428 4.312621 4.685177 6.013892 35 H 4.893748 5.287813 6.708869 6.258368 6.924170 36 H 1.085133 2.128774 4.479197 3.910613 4.947713 37 H 4.931998 3.482962 1.080081 2.211014 2.943522 38 H 6.288649 4.840928 2.738255 2.738076 2.162429 39 H 8.220264 6.865743 5.072238 4.653623 3.404637 40 H 6.951516 6.156793 5.889991 4.632703 3.404677 41 H 4.481540 3.742400 4.034342 2.678142 2.147181 42 H 2.758275 4.153795 6.487367 6.216860 7.367761 43 H 3.078050 4.113090 6.091172 6.147127 7.433716 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399684 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435387 2.454556 3.720984 32 H 11.918121 13.235194 13.610290 12.727654 11.354152 33 H 11.055605 12.180024 12.174842 11.039713 9.791851 34 H 6.984688 8.246309 8.652171 7.900183 6.573318 35 H 8.103011 8.923514 8.717585 7.641758 6.671639 36 H 6.251256 7.320109 7.320532 6.249370 4.962063 37 H 2.923490 4.253714 5.283565 5.303826 4.304224 38 H 1.084328 2.131310 3.384798 3.871984 3.401637 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871190 3.392692 2.145006 1.083332 42 H 8.610084 9.730547 9.775220 8.706351 7.439585 43 H 8.502349 9.727567 10.008274 9.124498 7.809054 31 32 33 34 35 31 C 0.000000 32 H 15.019107 0.000000 33 H 13.463543 4.165985 0.000000 34 H 10.040164 5.510413 6.080519 0.000000 35 H 9.822498 7.950757 7.025778 4.190722 0.000000 36 H 8.638280 6.873433 4.873708 3.970083 5.143702 37 H 6.623491 9.745323 9.774922 5.015290 7.510500 38 H 4.583316 11.782588 11.261597 6.924066 8.544027 39 H 2.675139 14.051052 13.152251 9.050280 9.876364 40 H 2.676101 13.192933 11.226320 8.483577 7.735268 41 H 4.596810 10.721504 8.920053 6.136810 5.918098 42 H 11.082991 5.194896 2.573191 4.782275 6.256895 43 H 11.371324 4.811157 3.529803 4.757739 7.318242 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589697 2.280442 0.000000 39 H 8.310003 4.707671 2.454496 0.000000 40 H 6.579863 6.321499 4.956012 4.302102 0.000000 41 H 4.182822 4.775471 4.295505 4.955130 2.476302 42 H 2.492787 7.493916 8.823900 10.686083 8.984281 43 H 3.219987 6.969517 8.507414 10.579525 9.580531 41 42 43 41 H 0.000000 42 H 6.645141 0.000000 43 H 7.209299 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251266 0.0642726 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1490477582 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1149220254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000010 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1313. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2145 1836. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2126. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3158 489. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001702 -0.000000312 0.000000162 2 9 -0.000000156 -0.000002565 -0.000000170 3 9 -0.000001399 0.000001089 -0.000000065 4 8 0.000001556 0.000000584 0.000000181 5 1 0.000001743 0.000000615 0.000000176 6 7 0.000000403 0.000001892 0.000000192 7 7 0.000001364 0.000001246 0.000000189 8 7 0.000000620 0.000001832 0.000000190 9 7 -0.000000025 -0.000000001 -0.000000134 10 7 -0.000001798 -0.000001380 -0.000000208 11 6 0.000001240 0.000001419 0.000000270 12 6 -0.000000002 0.000002091 0.000000050 13 6 0.000000405 0.000001909 0.000000168 14 6 0.000000441 0.000000830 0.000000117 15 6 -0.000000186 0.000000171 -0.000000061 16 6 0.000000096 -0.000000911 -0.000000076 17 6 -0.000000430 -0.000001749 -0.000000179 18 6 -0.000001540 -0.000001432 -0.000000211 19 6 -0.000001791 -0.000000517 -0.000000188 20 6 -0.000001215 0.000000178 -0.000000087 21 6 0.000000129 0.000000652 0.000000151 22 6 0.000000491 0.000000214 0.000000049 23 6 0.000001469 -0.000000720 0.000000046 24 6 0.000000483 -0.000000455 0.000000046 25 6 0.000000036 -0.000000628 -0.000000042 26 6 0.000000572 -0.000000979 0.000000029 27 6 0.000000138 -0.000000990 -0.000000005 28 6 -0.000000922 -0.000001041 -0.000000124 29 6 -0.000001551 -0.000000788 -0.000000058 30 6 -0.000001016 -0.000000508 -0.000000091 31 6 -0.000001308 -0.000001360 -0.000000463 32 1 0.000001767 0.000001066 0.000000242 33 1 -0.000000673 0.000002509 0.000000133 34 1 0.000000923 -0.000001091 -0.000000013 35 1 -0.000002003 -0.000002056 -0.000000297 36 1 -0.000000518 0.000001122 0.000000039 37 1 0.000001983 -0.000001086 0.000000114 38 1 0.000001372 -0.000001103 0.000000045 39 1 0.000000559 -0.000001425 -0.000000077 40 1 -0.000002258 -0.000000632 -0.000000262 41 1 -0.000001411 -0.000000254 -0.000000171 42 1 -0.000000298 0.000002198 0.000000137 43 1 0.000001007 0.000002366 0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002565 RMS 0.000001008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000041 Search for a local minimum. Step number 165 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= -2.64D-11 DEPred=-3.61D-12 R= 7.31D+00 Trust test= 7.31D+00 RLast= 3.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-3.71672284D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846868D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 -0.00000 0.00000 0.00000 0.00000 2.56015 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 -0.00000 0.00000 0.00000 0.00000 2.79506 R24 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 -0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54457 -0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 -0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73731 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 -0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86584 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 -0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94978 0.00000 0.00000 -0.00000 -0.00000 1.94978 A9 2.00075 0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 -0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92536 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 -0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 -0.00000 0.00000 -0.00000 -0.00000 1.90511 A18 1.96091 -0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00702 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 -0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 -0.00000 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0.00000 -2.58420 D41 2.44757 0.00000 0.00000 0.00001 0.00001 2.44758 D42 -0.10266 -0.00000 0.00000 0.00001 0.00001 -0.10266 D43 0.07934 0.00000 0.00000 -0.00001 -0.00001 0.07934 D44 2.67346 0.00000 0.00000 -0.00000 -0.00000 2.67346 D45 -2.39484 0.00000 0.00000 -0.00001 -0.00001 -2.39485 D46 0.19927 0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89188 -0.00000 0.00000 -0.00001 -0.00001 -2.89189 D48 0.26652 -0.00000 0.00000 -0.00001 -0.00001 0.26652 D49 -0.27039 -0.00000 0.00000 -0.00001 -0.00001 -0.27040 D50 2.88801 0.00000 0.00000 -0.00000 -0.00000 2.88801 D51 2.28731 -0.00000 0.00000 -0.00001 -0.00001 2.28730 D52 -0.83748 -0.00000 0.00000 -0.00001 -0.00001 -0.83748 D53 0.05084 0.00000 0.00000 0.00001 0.00001 0.05085 D54 3.08342 0.00000 0.00000 0.00001 0.00001 3.08343 D55 -2.52206 0.00000 0.00000 0.00001 0.00001 -2.52205 D56 0.51053 0.00000 0.00000 0.00001 0.00001 0.51054 D57 1.21006 0.00000 0.00000 0.00001 0.00001 1.21008 D58 -2.04054 0.00000 0.00000 0.00001 0.00001 -2.04052 D59 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3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12460 0.00000 0.00000 -0.00000 -0.00000 3.12460 D100 -0.01074 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.123527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702826 5.253450 7.299969 2 9 0 -1.095080 8.018680 3.886563 3 9 0 3.921108 9.708301 4.018124 4 8 0 3.114614 5.637905 4.848990 5 1 0 3.291274 5.419318 3.912306 6 7 0 5.239032 7.464284 0.932093 7 7 0 4.373518 6.037478 2.444593 8 7 0 4.968096 7.082811 3.068170 9 7 0 2.058775 7.509283 8.470584 10 7 0 -0.511608 9.399484 15.388738 11 6 0 4.559932 6.315729 1.166715 12 6 0 5.473104 7.920367 2.151361 13 6 0 4.956311 7.167544 4.518578 14 6 0 3.554940 6.926162 5.049157 15 6 0 2.442612 8.032166 4.944368 16 6 0 1.083246 7.559925 4.602604 17 6 0 0.139072 8.436321 4.210688 18 6 0 0.379392 9.855929 4.369379 19 6 0 1.668144 10.259545 4.336052 20 6 0 2.682257 9.397529 4.456939 21 6 0 3.103845 7.548854 6.300875 22 6 0 2.322986 6.880700 7.361962 23 6 0 1.047532 5.474356 8.868850 24 6 0 1.335533 6.724886 9.341057 25 6 0 0.939867 7.282839 10.648898 26 6 0 0.403784 6.470898 11.656230 27 6 0 0.026609 7.010282 12.875411 28 6 0 0.187927 8.381319 13.106381 29 6 0 0.729001 9.202089 12.110926 30 6 0 1.100598 8.651689 10.894328 31 6 0 -0.198935 8.944579 14.368684 32 1 0 4.193144 5.666403 0.385239 33 1 0 5.989585 8.831766 2.412234 34 1 0 0.852075 6.506168 4.686053 35 1 0 -0.453397 10.488340 4.671729 36 1 0 3.744826 8.323881 6.708292 37 1 0 0.485813 4.683673 9.344107 38 1 0 0.287313 5.404439 11.498535 39 1 0 -0.386237 6.374539 13.650230 40 1 0 0.854541 10.263507 12.292115 41 1 0 1.520108 9.280987 10.118697 42 1 0 5.344786 8.140614 4.805527 43 1 0 5.602133 6.386978 4.928665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208275 0.000000 3 F 5.961291 5.294740 0.000000 4 O 2.854513 4.931113 4.231890 0.000000 5 H 3.745255 5.098769 4.336273 0.977940 0.000000 6 N 7.611990 7.011221 4.036846 4.815693 4.105766 7 N 5.596604 5.992496 4.019405 2.743288 1.925502 8 N 5.649484 6.189324 2.981912 2.948639 2.508288 9 N 2.566286 5.587445 5.303618 4.211032 5.163807 10 N 9.355293 11.599444 12.207998 11.763726 12.728398 11 C 6.848963 6.502060 4.477519 4.013420 3.154571 12 C 6.916329 6.794235 3.014997 4.248448 3.757201 13 C 4.688822 6.143550 2.788826 2.416778 2.489218 14 C 3.360721 4.916087 2.989550 1.376066 1.905919 15 C 3.717177 3.692479 2.419361 2.488608 2.934682 16 C 3.602706 2.338434 3.607021 2.807369 3.151840 17 C 4.703154 1.342615 3.994848 4.134296 4.373524 18 C 5.614504 2.404717 3.562152 5.050068 5.326490 19 C 5.817817 3.585935 2.341109 4.869798 5.122685 20 C 5.120108 4.061383 1.350515 3.804656 4.061243 21 C 2.868784 4.866273 3.246858 2.399960 3.205513 22 C 1.742523 5.005655 4.661606 2.913115 3.869540 23 C 1.714526 5.990623 7.050765 4.523146 5.441024 24 C 2.542847 6.110098 6.627185 4.952304 5.916144 25 C 3.989468 7.100117 7.664061 6.408921 7.374517 26 C 4.706028 8.062875 9.010716 7.374346 8.331373 27 C 6.081260 9.114519 10.044798 8.708767 9.670908 28 C 6.767045 9.315721 9.914330 9.180213 10.145699 29 C 6.299635 8.506932 8.714313 8.433876 9.385732 30 C 4.982983 7.370921 7.506922 7.048777 7.999744 31 C 8.198040 10.561024 11.166562 10.608405 11.573455 32 H 7.361094 6.764450 5.441396 4.592288 3.648921 33 H 7.420957 7.281980 2.761484 4.940039 4.601728 34 H 3.020867 2.591967 4.485393 2.428891 2.780219 35 H 6.241876 2.669731 4.491320 6.024021 6.347776 36 H 3.734621 5.610704 3.030627 3.326956 4.057060 37 H 2.446276 6.588345 8.087906 5.294074 6.157616 38 H 4.433332 8.166235 9.363987 7.229425 8.159343 39 H 6.778410 9.926472 11.065471 9.500547 10.452927 40 H 7.123327 8.915918 8.841438 9.050096 9.981234 41 H 4.919316 6.875473 6.569961 6.601841 7.521224 42 H 5.274640 6.506246 2.259316 3.352478 3.524231 43 H 4.702400 6.971448 3.832247 2.599079 2.703594 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181987 6.620938 6.150781 0.000000 10 N 15.678311 14.237923 13.681759 7.618437 0.000000 11 C 1.354770 1.321040 2.090585 7.811969 15.410906 12 C 1.322655 2.200078 1.340549 7.194387 14.602490 13 C 3.609829 2.432717 1.452929 4.912316 12.370936 14 C 4.480620 2.871164 2.438413 3.779511 11.382490 15 C 4.923496 3.735781 3.286254 3.585378 10.939919 16 C 5.545481 4.219093 4.204068 3.989423 11.057497 17 C 6.140328 5.177265 5.143618 4.763546 11.238322 18 C 6.414905 5.851360 5.517204 5.014675 11.064742 19 C 5.670244 5.359339 4.752773 4.981053 11.298358 20 C 4.764355 4.266128 3.537183 4.479236 11.388810 21 C 5.778408 4.332117 3.760720 2.408604 9.954174 22 C 7.084286 5.394091 5.047188 1.301525 8.877406 23 C 9.193509 7.256058 7.183721 2.306980 7.768300 24 C 9.300252 7.567239 7.257598 1.376982 6.865847 25 C 10.626949 8.980619 8.586855 2.459326 5.390088 26 C 11.805658 10.039965 9.744853 3.737055 4.831788 27 C 13.039108 11.342131 10.982055 4.876598 3.509242 28 C 13.212414 11.691299 11.193829 5.074557 2.595220 29 C 12.178943 10.804410 10.209442 4.229182 3.510289 30 C 10.852773 9.431019 8.869479 2.845651 4.833025 31 C 14.570681 13.097424 12.564474 6.476489 1.159833 32 H 2.150652 2.100278 3.131275 8.562975 16.160927 33 H 2.150385 3.228120 2.128975 7.341923 14.525064 34 H 5.852828 4.200521 4.460010 4.096955 11.170424 35 H 7.452083 6.933211 6.600123 5.442158 10.772338 36 H 6.027938 4.878732 4.035732 2.571383 9.727502 37 H 10.054196 8.034322 8.076763 3.349824 7.731190 38 H 11.849565 9.953476 9.787631 4.091080 5.633147 39 H 13.949272 12.179293 11.880678 5.839046 3.491192 40 H 12.494380 11.279017 10.588642 4.862102 3.493132 41 H 10.075937 8.806485 8.150493 2.478987 5.649358 42 H 3.933459 3.307650 2.068635 4.962770 12.160857 43 H 4.155119 2.793252 2.085096 5.134213 12.484637 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056599 3.614557 1.517768 0.000000 15 C 4.658312 4.122775 2.692128 1.572101 0.000000 16 C 5.043878 5.040770 3.893797 2.590432 1.479085 17 C 5.771195 5.740987 4.991030 3.827762 2.451106 18 C 6.345628 5.883188 5.310166 4.373756 2.813112 19 C 5.827592 4.972157 4.517281 3.896147 2.435377 20 C 4.883517 3.909799 3.185586 2.686998 1.469433 21 C 5.477261 4.792690 2.598771 1.469024 1.584592 22 C 6.610916 6.176934 3.886066 2.620848 2.680475 23 C 8.506924 8.407932 6.088539 4.794256 4.887761 24 C 8.796819 8.380954 6.046675 4.835978 4.718631 25 C 10.195685 9.652193 7.329798 6.190552 5.946545 26 C 11.283952 10.869291 8.494521 7.334198 7.186339 27 C 12.574856 12.062248 9.703780 8.585246 8.353608 28 C 12.881643 12.172018 9.897529 8.852859 8.474902 29 C 11.949179 11.105956 8.924868 7.939418 7.460880 30 C 10.585375 9.802709 7.597328 6.570179 6.130810 31 C 14.277593 13.508664 11.258730 10.247886 9.829954 32 H 1.080213 3.136533 4.463221 4.873030 5.426496 33 H 3.150503 1.079563 2.876453 4.063519 4.430811 34 H 5.115683 5.456971 4.160555 2.759296 2.219280 35 H 7.404679 6.933264 6.349494 5.375716 3.807096 36 H 5.950307 4.890336 2.756748 2.177707 2.211852 37 H 9.280721 9.331926 7.031407 5.735406 5.865080 38 H 11.217497 10.981438 8.580669 7.388336 7.382911 39 H 13.427814 12.997901 10.609370 9.477110 9.302803 40 H 12.372931 11.386673 9.318658 8.419648 7.841571 41 H 9.908142 8.997550 6.901845 5.948612 5.402245 42 H 4.145740 2.666378 1.086333 2.176649 2.907517 43 H 3.904296 3.175114 1.092950 2.120433 3.562228 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440255 2.729899 2.349677 1.336454 0.000000 21 C 2.639521 3.734482 4.059054 3.642748 2.644889 22 C 3.100381 4.137628 4.645977 4.582744 3.860397 23 C 4.748867 5.594373 6.315841 6.620382 6.126057 24 C 4.818079 5.539063 5.952750 6.136328 5.728115 25 C 6.054338 6.589563 6.809353 7.017349 6.771130 26 C 7.169469 7.705131 8.034751 8.338912 8.098543 27 C 8.358106 8.782008 8.976345 9.282941 9.144512 28 C 8.590140 8.895997 8.862638 9.090514 9.059095 29 C 7.693965 7.959157 7.776972 7.902459 7.901704 30 C 6.385769 6.755883 6.674226 6.776303 6.670674 31 C 9.946737 10.176319 10.057392 10.289257 10.331946 32 H 5.571629 6.224307 6.926052 6.563649 5.725629 33 H 5.521545 6.133458 6.029394 4.941101 3.929291 34 H 1.082038 2.111832 3.397736 3.856981 3.429581 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478730 4.387725 4.375367 3.699584 2.711156 37 H 5.577777 6.368248 7.177150 7.587415 7.136471 38 H 7.268666 7.894745 8.405303 8.762414 8.441836 39 H 9.242513 9.676355 9.941854 10.298915 10.152375 40 H 8.154156 8.316248 7.947430 7.997556 8.091999 41 H 5.794842 6.125789 5.889521 5.866726 5.780975 42 H 4.305706 5.247926 5.271401 4.269422 2.964863 43 H 4.680007 5.878803 6.294716 5.551957 4.220382 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864038 3.588689 2.539838 1.475911 0.000000 26 C 6.093614 4.721442 3.029355 2.508524 1.400482 27 C 7.279008 5.973966 4.410655 3.779735 2.421918 28 C 7.450535 6.309412 5.210184 4.270648 2.794868 29 C 6.490744 5.521078 4.950607 3.765182 2.421881 30 C 5.131184 4.136211 3.768397 2.486044 1.399935 31 C 8.828700 7.727473 6.621503 5.706020 4.230254 32 H 6.302773 7.324388 9.050051 9.460074 10.887579 33 H 5.009480 6.461456 8.796817 8.608585 9.784757 34 H 2.960627 3.076417 4.312613 4.685150 6.013855 35 H 4.893737 5.287790 6.708848 6.258313 6.924086 36 H 1.085133 2.128775 4.479197 3.910617 4.947721 37 H 4.931998 3.482963 1.080081 2.211014 2.943520 38 H 6.288643 4.840925 2.738259 2.738075 2.162429 39 H 8.220261 6.865741 5.072239 4.653623 3.404637 40 H 6.951523 6.156795 5.889988 4.632703 3.404677 41 H 4.481548 3.742403 4.034338 2.678142 2.147181 42 H 2.758272 4.153795 6.487366 6.216866 7.367773 43 H 3.078045 4.113089 6.091168 6.147134 7.433732 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918124 13.235196 13.610289 12.727651 11.354149 33 H 11.055602 12.180023 12.174848 11.039724 9.791861 34 H 6.984667 8.246279 8.652121 7.900119 6.573256 35 H 8.102952 8.923435 8.717464 7.641607 6.671501 36 H 6.251255 7.320112 7.320544 6.249392 4.962085 37 H 2.923493 4.253714 5.283562 5.303821 4.304218 38 H 1.084329 2.131311 3.384798 3.871984 3.401637 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871190 3.392692 2.145006 1.083332 42 H 8.610086 9.730554 9.775239 8.706380 7.439611 43 H 8.502353 9.727577 10.008299 9.124535 7.809088 31 32 33 34 35 31 C 0.000000 32 H 15.019105 0.000000 33 H 13.463551 4.165985 0.000000 34 H 10.040110 5.510440 6.080515 0.000000 35 H 9.822366 7.950812 7.025779 4.190722 0.000000 36 H 8.638294 6.873440 4.873706 3.970081 5.143690 37 H 6.623487 9.745325 9.774919 5.015287 7.510485 38 H 4.583316 11.782593 11.261587 6.924065 8.544002 39 H 2.675138 14.051056 13.152248 9.050260 9.876302 40 H 2.676101 13.192927 11.226336 8.483501 7.735085 41 H 4.596810 10.721499 8.920067 6.136734 5.917929 42 H 11.083012 5.194896 2.573191 4.782273 6.256887 43 H 11.371353 4.811153 3.529806 4.757743 7.318239 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589686 2.280453 0.000000 39 H 8.310001 4.707674 2.454497 0.000000 40 H 6.579892 6.321492 4.956013 4.302101 0.000000 41 H 4.182856 4.775463 4.295505 4.955130 2.476302 42 H 2.492784 7.493915 8.823890 10.686085 8.984318 43 H 3.219978 6.969512 8.507402 10.579529 9.580580 41 42 43 41 H 0.000000 42 H 6.645178 0.000000 43 H 7.209345 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251277 0.0642729 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1497953369 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1156695884 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000008 0.000012 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1773. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2861 1721. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1773. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-15 for 1955 1832. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001705 -0.000000328 0.000000103 2 9 -0.000000128 -0.000002579 -0.000000197 3 9 -0.000001510 0.000001031 -0.000000035 4 8 0.000001478 0.000000479 0.000000182 5 1 0.000001747 0.000000703 0.000000236 6 7 0.000000344 0.000001859 0.000000117 7 7 0.000001404 0.000001368 0.000000280 8 7 0.000000484 0.000001766 0.000000167 9 7 -0.000000033 0.000000071 0.000000107 10 7 -0.000001772 -0.000001394 -0.000000238 11 6 0.000001275 0.000001416 0.000000175 12 6 0.000000074 0.000002045 0.000000227 13 6 0.000000423 0.000001856 0.000000147 14 6 0.000000815 0.000001078 0.000000086 15 6 -0.000000252 -0.000000083 -0.000000022 16 6 0.000000162 -0.000000975 -0.000000061 17 6 -0.000000595 -0.000001547 -0.000000152 18 6 -0.000001543 -0.000001535 -0.000000277 19 6 -0.000001801 -0.000000563 -0.000000214 20 6 -0.000001001 0.000000401 -0.000000062 21 6 -0.000000083 0.000000617 0.000000082 22 6 0.000000494 0.000000057 0.000000039 23 6 0.000001439 -0.000000642 0.000000082 24 6 0.000000513 -0.000000455 -0.000000017 25 6 0.000000029 -0.000000641 -0.000000074 26 6 0.000000567 -0.000000984 -0.000000002 27 6 0.000000112 -0.000001159 -0.000000086 28 6 -0.000000914 -0.000001008 -0.000000082 29 6 -0.000001478 -0.000000743 -0.000000144 30 6 -0.000000974 -0.000000513 -0.000000144 31 6 -0.000001384 -0.000001285 -0.000000303 32 1 0.000001730 0.000001068 0.000000219 33 1 -0.000000664 0.000002503 0.000000103 34 1 0.000000896 -0.000001143 0.000000004 35 1 -0.000001998 -0.000002049 -0.000000320 36 1 -0.000000523 0.000001174 0.000000010 37 1 0.000002027 -0.000001068 0.000000081 38 1 0.000001359 -0.000001078 0.000000038 39 1 0.000000536 -0.000001432 -0.000000063 40 1 -0.000002235 -0.000000606 -0.000000251 41 1 -0.000001401 -0.000000267 -0.000000141 42 1 -0.000000284 0.000002197 0.000000141 43 1 0.000000963 0.000002390 0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002579 RMS 0.000001007 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 166 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -1.46D-10 DEPred=-2.12D-11 R= 6.85D+00 Trust test= 6.85D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-9.79920471D-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= 2.09846831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56015 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 -0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 -0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 -0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86584 -0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94978 -0.00000 0.00000 -0.00000 -0.00000 1.94978 A9 2.00075 -0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 -0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 -0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88917 0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 -0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 -0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 -0.00000 0.00000 -0.00000 -0.00000 2.00703 A23 2.00702 -0.00000 0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 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0.00000 2.10217 A63 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A67 2.09649 -0.00000 0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A71 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A74 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A75 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A76 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A77 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D2 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D3 -0.00838 0.00000 0.00000 -0.00000 -0.00000 -0.00838 D4 3.12252 -0.00000 0.00000 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-2.56739 0.00000 0.00000 0.00000 0.00000 -2.56739 D61 2.28237 0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 0.00000 0.00000 0.00000 0.00000 -0.05827 D63 3.13134 0.00000 0.00000 0.00000 0.00000 3.13134 D64 -0.20466 0.00000 0.00000 0.00000 0.00000 -0.20466 D65 -0.02725 -0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 0.00000 0.00000 0.00000 0.00000 -2.84012 D68 0.47926 0.00000 0.00000 0.00000 0.00000 0.47926 D69 0.49219 -0.00000 0.00000 -0.00000 -0.00000 0.49219 D70 -2.47161 -0.00000 0.00000 -0.00000 -0.00000 -2.47161 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 0.00000 -0.00000 -0.00000 2.69418 D73 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 D74 -0.25339 0.00000 0.00000 0.00000 0.00000 -0.25339 D75 -0.06650 0.00000 0.00000 0.00000 0.00000 -0.06650 D76 3.05889 0.00000 0.00000 0.00000 0.00000 3.05889 D77 1.26681 0.00000 0.00000 0.00000 0.00000 1.26681 D78 -1.89098 0.00000 0.00000 0.00000 0.00000 -1.89098 D79 -2.68236 0.00000 0.00000 0.00000 0.00000 -2.68236 D80 0.44304 0.00000 0.00000 0.00000 0.00000 0.44304 D81 0.00812 -0.00000 0.00000 0.00000 0.00000 0.00812 D82 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D83 -3.12163 -0.00000 0.00000 -0.00000 -0.00000 -3.12163 D84 0.00998 -0.00000 0.00000 -0.00000 -0.00000 0.00998 D85 -2.95349 -0.00000 0.00000 -0.00000 -0.00000 -2.95350 D86 0.18850 -0.00000 0.00000 -0.00000 -0.00000 0.18850 D87 0.19849 -0.00000 0.00000 -0.00000 -0.00000 0.19849 D88 -2.94270 0.00000 0.00000 -0.00000 -0.00000 -2.94270 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13238 D90 0.02163 0.00000 0.00000 0.00000 0.00000 0.02163 D91 0.00881 0.00000 0.00000 0.00000 0.00000 0.00881 D92 -3.12036 -0.00000 0.00000 -0.00000 -0.00000 -3.12036 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12460 0.00000 0.00000 0.00000 0.00000 3.12460 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.522832D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702833 5.253449 7.299971 2 9 0 -1.095081 8.018678 3.886567 3 9 0 3.921107 9.708299 4.018119 4 8 0 3.114615 5.637905 4.848992 5 1 0 3.291271 5.419319 3.912307 6 7 0 5.239032 7.464284 0.932092 7 7 0 4.373509 6.037484 2.444591 8 7 0 4.968095 7.082812 3.068169 9 7 0 2.058777 7.509284 8.470585 10 7 0 -0.511617 9.399485 15.388735 11 6 0 4.559924 6.315733 1.166713 12 6 0 5.473108 7.920364 2.151360 13 6 0 4.956312 7.167544 4.518577 14 6 0 3.554941 6.926162 5.049158 15 6 0 2.442613 8.032166 4.944369 16 6 0 1.083246 7.559924 4.602606 17 6 0 0.139072 8.436320 4.210691 18 6 0 0.379392 9.855928 4.369378 19 6 0 1.668145 10.259543 4.336050 20 6 0 2.682257 9.397528 4.456938 21 6 0 3.103847 7.548855 6.300876 22 6 0 2.322990 6.880701 7.361963 23 6 0 1.047538 5.474355 8.868852 24 6 0 1.335537 6.724886 9.341059 25 6 0 0.939868 7.282839 10.648899 26 6 0 0.403782 6.470898 11.656229 27 6 0 0.026604 7.010282 12.875410 28 6 0 0.187924 8.381319 13.106380 29 6 0 0.729001 9.202089 12.110927 30 6 0 1.100601 8.651688 10.894329 31 6 0 -0.198941 8.944580 14.368682 32 1 0 4.193129 5.666412 0.385237 33 1 0 5.989596 8.831759 2.412233 34 1 0 0.852075 6.506167 4.686058 35 1 0 -0.453396 10.488339 4.671729 36 1 0 3.744828 8.323883 6.708292 37 1 0 0.485821 4.683671 9.344109 38 1 0 0.287310 5.404439 11.498534 39 1 0 -0.386245 6.374540 13.650227 40 1 0 0.854542 10.263507 12.292117 41 1 0 1.520113 9.280986 10.118700 42 1 0 5.344788 8.140614 4.805526 43 1 0 5.602134 6.386978 4.928663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208276 0.000000 3 F 5.961291 5.294740 0.000000 4 O 2.854511 4.931114 4.231889 0.000000 5 H 3.745253 5.098766 4.336270 0.977940 0.000000 6 N 7.611990 7.011224 4.036842 4.815695 4.105769 7 N 5.596600 5.992486 4.019395 2.743286 1.925501 8 N 5.649482 6.189323 2.981907 2.948639 2.508289 9 N 2.566286 5.587443 5.303621 4.211031 5.163806 10 N 9.355293 11.599437 12.208003 11.763725 12.728396 11 C 6.848961 6.502054 4.477510 4.013421 3.154572 12 C 6.916329 6.794242 3.014997 4.248450 3.757203 13 C 4.688820 6.143551 2.788825 2.416777 2.489219 14 C 3.360719 4.916087 2.989549 1.376066 1.905918 15 C 3.717177 3.692479 2.419361 2.488608 2.934679 16 C 3.602706 2.338434 3.607021 2.807369 3.151837 17 C 4.703155 1.342615 3.994847 4.134296 4.373521 18 C 5.614507 2.404717 3.562152 5.050069 5.326486 19 C 5.817819 3.585934 2.341109 4.869797 5.122681 20 C 5.120108 4.061383 1.350515 3.804656 4.061240 21 C 2.868783 4.866273 3.246859 2.399960 3.205512 22 C 1.742523 5.005655 4.661608 2.913114 3.869539 23 C 1.714526 5.990623 7.050766 4.523144 5.441021 24 C 2.542847 6.110096 6.627188 4.952303 5.916142 25 C 3.989468 7.100113 7.664065 6.408920 7.374515 26 C 4.706028 8.062869 9.010720 7.374345 8.331370 27 C 6.081259 9.114512 10.044802 8.708766 9.670905 28 C 6.767045 9.315716 9.914335 9.180212 10.145697 29 C 6.299635 8.506928 8.714318 8.433875 9.385730 30 C 4.982983 7.370919 7.506927 7.048776 7.999742 31 C 8.198040 10.561017 11.166568 10.608404 11.573453 32 H 7.361091 6.764439 5.441385 4.592288 3.648921 33 H 7.420959 7.281992 2.761492 4.940042 4.601731 34 H 3.020867 2.591967 4.485392 2.428891 2.780217 35 H 6.241879 2.669731 4.491319 6.024021 6.347773 36 H 3.734621 5.610704 3.030630 3.326956 4.057060 37 H 2.446276 6.588345 8.087908 5.294072 6.157613 38 H 4.433332 8.166228 9.363989 7.229423 8.159340 39 H 6.778409 9.926464 11.065475 9.500546 10.452925 40 H 7.123327 8.915915 8.841444 9.050095 9.981233 41 H 4.919316 6.875474 6.569967 6.601840 7.521222 42 H 5.274638 6.506248 2.259317 3.352478 3.524232 43 H 4.702397 6.971448 3.832247 2.599078 2.703595 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181988 6.620935 6.150781 0.000000 10 N 15.678313 14.237920 13.681760 7.618437 0.000000 11 C 1.354770 1.321040 2.090585 7.811968 15.410904 12 C 1.322655 2.200078 1.340549 7.194390 14.602494 13 C 3.609829 2.432717 1.452929 4.912317 12.370939 14 C 4.480622 2.871161 2.438413 3.779511 11.382490 15 C 4.923497 3.735774 3.286253 3.585378 10.939918 16 C 5.545483 4.219085 4.204067 3.989422 11.057493 17 C 6.140330 5.177255 5.143617 4.763545 11.238317 18 C 6.414905 5.851349 5.517202 5.014676 11.064740 19 C 5.670242 5.359328 4.752769 4.981054 11.298359 20 C 4.764354 4.266118 3.537180 4.479237 11.388812 21 C 5.778409 4.332114 3.760720 2.408604 9.954175 22 C 7.084287 5.394088 5.047187 1.301525 8.877406 23 C 9.193509 7.256054 7.183719 2.306980 7.768300 24 C 9.300253 7.567235 7.257598 1.376982 6.865847 25 C 10.626950 8.980616 8.586855 2.459326 5.390088 26 C 11.805659 10.039962 9.744853 3.737055 4.831788 27 C 13.039109 11.342129 10.982056 4.876598 3.509242 28 C 13.212416 11.691297 11.193830 5.074557 2.595220 29 C 12.178945 10.804407 10.209443 4.229182 3.510289 30 C 10.852775 9.431016 8.869479 2.845650 4.833025 31 C 14.570682 13.097421 12.564475 6.476489 1.159833 32 H 2.150652 2.100279 3.131275 8.562972 16.160923 33 H 2.150385 3.228120 2.128975 7.341928 14.525071 34 H 5.852832 4.200515 4.460011 4.096952 11.170418 35 H 7.452083 6.933200 6.600120 5.442159 10.772336 36 H 6.027939 4.878730 4.035732 2.571384 9.727504 37 H 10.054196 8.034318 8.076761 3.349824 7.731189 38 H 11.849566 9.953474 9.787631 4.091080 5.633147 39 H 13.949274 12.179291 11.880679 5.839046 3.491192 40 H 12.494382 11.279014 10.588642 4.862102 3.493132 41 H 10.075938 8.806481 8.150493 2.478986 5.649358 42 H 3.933459 3.307650 2.068635 4.962771 12.160861 43 H 4.155118 2.793255 2.085096 5.134215 12.484641 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056598 3.614559 1.517768 0.000000 15 C 4.658308 4.122779 2.692128 1.572101 0.000000 16 C 5.043873 5.040775 3.893797 2.590432 1.479085 17 C 5.771188 5.740992 4.991030 3.827762 2.451106 18 C 6.345620 5.883193 5.310166 4.373756 2.813112 19 C 5.827582 4.972160 4.517280 3.896146 2.435377 20 C 4.883510 3.909802 3.185585 2.686997 1.469433 21 C 5.477260 4.792693 2.598771 1.469024 1.584592 22 C 6.610914 6.176936 3.886066 2.620847 2.680475 23 C 8.506922 8.407933 6.088538 4.794255 4.887760 24 C 8.796817 8.380956 6.046675 4.835978 4.718631 25 C 10.195683 9.652195 7.329799 6.190551 5.946545 26 C 11.283950 10.869294 8.494522 7.334198 7.186338 27 C 12.574854 12.062251 9.703782 8.585246 8.353607 28 C 12.881641 12.172022 9.897531 8.852859 8.474901 29 C 11.949177 11.105960 8.924870 7.939418 7.460880 30 C 10.585373 9.802712 7.597329 6.570179 6.130810 31 C 14.277591 13.508668 11.258732 10.247886 9.829953 32 H 1.080214 3.136533 4.463221 4.873029 5.426489 33 H 3.150503 1.079563 2.876452 4.063523 4.430819 34 H 5.115681 5.456976 4.160556 2.759297 2.219280 35 H 7.404671 6.933268 6.349494 5.375716 3.807097 36 H 5.950306 4.890338 2.756749 2.177707 2.211852 37 H 9.280719 9.331927 7.031406 5.735405 5.865080 38 H 11.217495 10.981440 8.580670 7.388336 7.382909 39 H 13.427812 12.997904 10.609372 9.477110 9.302801 40 H 12.372929 11.386677 9.318660 8.419648 7.841572 41 H 9.908140 8.997553 6.901846 5.948612 5.402246 42 H 4.145740 2.666378 1.086333 2.176649 2.907518 43 H 3.904298 3.175111 1.092950 2.120433 3.562228 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639520 3.734482 4.059055 3.642748 2.644890 22 C 3.100380 4.137628 4.645979 4.582745 3.860398 23 C 4.748866 5.594374 6.315843 6.620383 6.126058 24 C 4.818077 5.539062 5.952751 6.136330 5.728116 25 C 6.054336 6.589561 6.809354 7.017351 6.771131 26 C 7.169465 7.705127 8.034750 8.338912 8.098544 27 C 8.358102 8.782004 8.976343 9.282942 9.144513 28 C 8.590137 8.895994 8.862637 9.090515 9.059097 29 C 7.693963 7.959155 7.776973 7.902462 7.901706 30 C 6.385768 6.755882 6.674228 6.776306 6.670677 31 C 9.946733 10.176314 10.057390 10.289259 10.331948 32 H 5.571621 6.224296 6.926039 6.563636 5.725619 33 H 5.521555 6.133470 6.029405 4.941112 3.929300 34 H 1.082038 2.111832 3.397736 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478730 4.387725 4.375367 3.699585 2.711156 37 H 5.577777 6.368249 7.177153 7.587417 7.136472 38 H 7.268661 7.894740 8.405301 8.762414 8.441837 39 H 9.242509 9.676349 9.941851 10.298915 10.152375 40 H 8.154154 8.316247 7.947432 7.997560 8.092002 41 H 5.794842 6.125791 5.889525 5.866730 5.780979 42 H 4.305707 5.247928 5.271402 4.269423 2.964864 43 H 4.680007 5.878803 6.294716 5.551957 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539838 1.475911 0.000000 26 C 6.093615 4.721442 3.029354 2.508524 1.400482 27 C 7.279009 5.973966 4.410655 3.779734 2.421918 28 C 7.450536 6.309412 5.210184 4.270648 2.794869 29 C 6.490745 5.521078 4.950607 3.765182 2.421881 30 C 5.131184 4.136211 3.768398 2.486044 1.399935 31 C 8.828700 7.727473 6.621503 5.706020 4.230254 32 H 6.302770 7.324386 9.050047 9.460070 10.887575 33 H 5.009485 6.461460 8.796820 8.608589 9.784762 34 H 2.960626 3.076416 4.312611 4.685147 6.013851 35 H 4.893737 5.287791 6.708851 6.258315 6.924087 36 H 1.085133 2.128775 4.479197 3.910618 4.947722 37 H 4.931998 3.482963 1.080081 2.211014 2.943520 38 H 6.288644 4.840925 2.738258 2.738075 2.162429 39 H 8.220262 6.865741 5.072239 4.653623 3.404637 40 H 6.951523 6.156795 5.889988 4.632703 3.404676 41 H 4.481548 3.742403 4.034339 2.678142 2.147181 42 H 2.758272 4.153795 6.487366 6.216867 7.367774 43 H 3.078046 4.113089 6.091167 6.147135 7.433733 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918121 13.235192 13.610285 12.727647 11.354145 33 H 11.055607 12.180029 12.174854 11.039731 9.791867 34 H 6.984661 8.246273 8.652116 7.900115 6.573253 35 H 8.102951 8.923433 8.717463 7.641608 6.671503 36 H 6.251257 7.320114 7.320546 6.249393 4.962086 37 H 2.923493 4.253714 5.283562 5.303821 4.304219 38 H 1.084329 2.131311 3.384798 3.871984 3.401637 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871190 3.392692 2.145006 1.083332 42 H 8.610088 9.730557 9.775242 8.706382 7.439613 43 H 8.502356 9.727580 10.008303 9.124538 7.809090 31 32 33 34 35 31 C 0.000000 32 H 15.019101 0.000000 33 H 13.463558 4.165985 0.000000 34 H 10.040104 5.510435 6.080525 0.000000 35 H 9.822364 7.950798 7.025790 4.190722 0.000000 36 H 8.638296 6.873438 4.873710 3.970080 5.143690 37 H 6.623487 9.745322 9.774921 5.015284 7.510488 38 H 4.583316 11.782589 11.261592 6.924059 8.544000 39 H 2.675138 14.051051 13.152254 9.050253 9.876298 40 H 2.676101 13.192923 11.226343 8.483498 7.735086 41 H 4.596810 10.721495 8.920074 6.136733 5.917933 42 H 11.083016 5.194896 2.573191 4.782275 6.256888 43 H 11.371357 4.811156 3.529802 4.757743 7.318239 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589688 2.280451 0.000000 39 H 8.310003 4.707673 2.454497 0.000000 40 H 6.579893 6.321492 4.956013 4.302101 0.000000 41 H 4.182856 4.775464 4.295505 4.955130 2.476302 42 H 2.492785 7.493914 8.823893 10.686088 8.984321 43 H 3.219980 6.969510 8.507405 10.579532 9.580583 41 42 43 41 H 0.000000 42 H 6.645179 0.000000 43 H 7.209346 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251280 0.0642729 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1499896646 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1158639121 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000009 -0.000006 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2294. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3456 1172. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2294. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1955 1832. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001633 -0.000000345 0.000000151 2 9 -0.000000072 -0.000002570 -0.000000182 3 9 -0.000001402 0.000001092 0.000000009 4 8 0.000001492 0.000000527 0.000000193 5 1 0.000001747 0.000000647 0.000000185 6 7 0.000000351 0.000001929 0.000000143 7 7 0.000001515 0.000001240 0.000000247 8 7 0.000000558 0.000001777 0.000000091 9 7 -0.000000033 0.000000032 0.000000089 10 7 -0.000001745 -0.000001402 -0.000000243 11 6 0.000001274 0.000001377 0.000000276 12 6 -0.000000078 0.000002143 0.000000182 13 6 0.000000401 0.000001849 0.000000131 14 6 0.000000701 0.000001020 0.000000121 15 6 -0.000000241 -0.000000022 -0.000000032 16 6 0.000000118 -0.000000955 -0.000000076 17 6 -0.000000594 -0.000001615 -0.000000228 18 6 -0.000001461 -0.000001484 -0.000000216 19 6 -0.000001794 -0.000000603 -0.000000143 20 6 -0.000001238 0.000000357 -0.000000188 21 6 0.000000051 0.000000649 0.000000108 22 6 0.000000507 0.000000109 0.000000020 23 6 0.000001464 -0.000000653 0.000000068 24 6 0.000000494 -0.000000468 -0.000000013 25 6 0.000000014 -0.000000652 -0.000000060 26 6 0.000000573 -0.000000979 -0.000000025 27 6 0.000000136 -0.000001162 -0.000000063 28 6 -0.000000896 -0.000001041 -0.000000134 29 6 -0.000001484 -0.000000716 -0.000000165 30 6 -0.000001003 -0.000000523 -0.000000134 31 6 -0.000001409 -0.000001260 -0.000000245 32 1 0.000001788 0.000001043 0.000000228 33 1 -0.000000698 0.000002533 0.000000112 34 1 0.000000914 -0.000001140 -0.000000010 35 1 -0.000002012 -0.000002050 -0.000000310 36 1 -0.000000524 0.000001156 0.000000021 37 1 0.000002012 -0.000001059 0.000000083 38 1 0.000001385 -0.000001073 0.000000059 39 1 0.000000567 -0.000001437 -0.000000043 40 1 -0.000002263 -0.000000602 -0.000000256 41 1 -0.000001433 -0.000000256 -0.000000156 42 1 -0.000000291 0.000002197 0.000000140 43 1 0.000000980 0.000002389 0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002570 RMS 0.000001011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000057 Search for a local minimum. Step number 167 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= 3.68D-11 DEPred=-1.52D-12 R=-2.42D+01 Trust test=-2.42D+01 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-6.89927790D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846832D-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 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56015 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 -0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 -0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 0.00000 0.00000 -0.00000 -0.00000 2.79507 R24 2.77683 0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99445 R26 2.54457 0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 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A7 2.27751 -0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94978 0.00000 0.00000 -0.00000 -0.00000 1.94978 A9 2.00075 0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 -0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 -0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 -0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 -0.00000 0.00000 -0.00000 -0.00000 1.90510 A18 1.96091 -0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 0.00000 0.00000 0.00000 0.00000 1.87637 A20 1.90636 0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00703 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 0.00000 0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 -0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.19279 A45 2.02782 -0.00000 0.00000 -0.00000 -0.00000 2.02782 A46 2.13211 0.00000 0.00000 -0.00000 -0.00000 2.13211 A47 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A48 1.94508 -0.00000 0.00000 0.00000 0.00000 1.94508 A49 1.99223 -0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19564 0.00000 0.00000 0.00000 0.00000 2.19564 A51 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A52 1.93193 0.00000 0.00000 0.00000 0.00000 1.93193 A53 2.10260 -0.00000 0.00000 0.00000 0.00000 2.10260 A54 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A55 1.99686 -0.00000 0.00000 0.00000 0.00000 1.99686 A56 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A57 2.20841 0.00000 0.00000 0.00000 0.00000 2.20841 A58 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A59 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 -0.00000 0.00000 0.00000 0.00000 2.07686 A61 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A62 2.10217 0.00000 0.00000 -0.00000 -0.00000 2.10217 A63 2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 A64 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 -0.00000 0.00000 0.00000 0.00000 2.09943 A66 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A67 2.09649 -0.00000 0.00000 0.00000 0.00000 2.09649 A68 2.09259 0.00000 0.00000 -0.00000 -0.00000 2.09259 A69 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A70 2.08892 0.00000 0.00000 -0.00000 -0.00000 2.08892 A71 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A72 2.09955 -0.00000 0.00000 0.00000 0.00000 2.09956 A73 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A74 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A75 2.09622 -0.00000 0.00000 0.00000 0.00000 2.09622 A76 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D2 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D3 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00838 D4 3.12252 0.00000 0.00000 -0.00000 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D41 2.44758 -0.00000 0.00000 0.00000 0.00000 2.44758 D42 -0.10266 -0.00000 0.00000 -0.00000 -0.00000 -0.10266 D43 0.07934 0.00000 0.00000 -0.00000 -0.00000 0.07933 D44 2.67346 -0.00000 0.00000 -0.00000 -0.00000 2.67346 D45 -2.39485 -0.00000 0.00000 -0.00000 -0.00000 -2.39485 D46 0.19927 -0.00000 0.00000 0.00000 0.00000 0.19927 D47 -2.89189 0.00000 0.00000 -0.00001 -0.00001 -2.89189 D48 0.26652 0.00000 0.00000 -0.00001 -0.00001 0.26651 D49 -0.27040 -0.00000 0.00000 -0.00000 -0.00000 -0.27040 D50 2.88801 0.00000 0.00000 -0.00000 -0.00000 2.88800 D51 2.28730 -0.00000 0.00000 -0.00001 -0.00001 2.28729 D52 -0.83748 -0.00000 0.00000 -0.00001 -0.00001 -0.83749 D53 0.05085 0.00000 0.00000 0.00000 0.00000 0.05085 D54 3.08343 0.00000 0.00000 0.00001 0.00001 3.08344 D55 -2.52205 -0.00000 0.00000 -0.00000 -0.00000 -2.52205 D56 0.51053 0.00000 0.00000 0.00000 0.00000 0.51054 D57 1.21008 -0.00000 0.00000 0.00000 0.00000 1.21008 D58 -2.04052 0.00000 0.00000 0.00001 0.00001 -2.04052 D59 -0.22674 0.00000 0.00000 -0.00000 -0.00000 -0.22674 D60 -2.56739 0.00000 0.00000 0.00000 0.00000 -2.56739 D61 2.28238 -0.00000 0.00000 -0.00001 -0.00001 2.28237 D62 -0.05827 0.00000 0.00000 -0.00000 -0.00000 -0.05827 D63 3.13134 0.00000 0.00000 0.00000 0.00000 3.13134 D64 -0.20466 -0.00000 0.00000 0.00000 0.00000 -0.20466 D65 -0.02725 0.00000 0.00000 0.00000 0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 0.00000 0.00000 2.91994 D67 -2.84012 0.00000 0.00000 0.00000 0.00000 -2.84012 D68 0.47926 0.00000 0.00000 0.00000 0.00000 0.47926 D69 0.49219 0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47161 0.00000 0.00000 0.00000 0.00000 -2.47161 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 0.00000 0.00000 -0.00000 -0.00000 2.69418 D73 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 D74 -0.25339 -0.00000 0.00000 -0.00000 -0.00000 -0.25339 D75 -0.06650 -0.00000 0.00000 0.00001 0.00001 -0.06650 D76 3.05889 -0.00000 0.00000 0.00001 0.00001 3.05890 D77 1.26681 0.00000 0.00000 0.00001 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0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12460 -0.00000 0.00000 -0.00000 -0.00000 3.12460 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 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 0.000026 0.000004 NO Predicted change in Energy=-2.913845D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702822 5.253448 7.299964 2 9 0 -1.095080 8.018714 3.886577 3 9 0 3.921118 9.708307 4.018133 4 8 0 3.114605 5.637908 4.848982 5 1 0 3.291280 5.419315 3.912302 6 7 0 5.239015 7.464271 0.932087 7 7 0 4.373548 6.037447 2.444597 8 7 0 4.968098 7.082799 3.068168 9 7 0 2.058773 7.509281 8.470581 10 7 0 -0.511609 9.399482 15.388735 11 6 0 4.559949 6.315697 1.166717 12 6 0 5.473077 7.920367 2.151353 13 6 0 4.956310 7.167539 4.518575 14 6 0 3.554938 6.926161 5.049153 15 6 0 2.442616 8.032173 4.944370 16 6 0 1.083247 7.559941 4.602605 17 6 0 0.139076 8.436345 4.210702 18 6 0 0.379404 9.855951 4.369405 19 6 0 1.668159 10.259560 4.336076 20 6 0 2.682267 9.397538 4.456951 21 6 0 3.103848 7.548850 6.300875 22 6 0 2.322985 6.880698 7.361959 23 6 0 1.047527 5.474355 8.868845 24 6 0 1.335530 6.724884 9.341053 25 6 0 0.939862 7.282838 10.648893 26 6 0 0.403808 6.470891 11.656235 27 6 0 0.026633 7.010275 12.875417 28 6 0 0.187923 8.381317 13.106376 29 6 0 0.728968 9.202093 12.110910 30 6 0 1.100565 8.651692 10.894312 31 6 0 -0.198938 8.944577 14.368680 32 1 0 4.193178 5.666358 0.385245 33 1 0 5.989533 8.831782 2.412219 34 1 0 0.852072 6.506184 4.686045 35 1 0 -0.453379 10.488363 4.671766 36 1 0 3.744834 8.323873 6.708294 37 1 0 0.485806 4.683674 9.344101 38 1 0 0.287362 5.404428 11.498550 39 1 0 -0.386190 6.374528 13.650245 40 1 0 0.854485 10.263515 12.292091 41 1 0 1.520054 9.280995 10.118673 42 1 0 5.344786 8.140610 4.805521 43 1 0 5.602132 6.386975 4.928665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208278 0.000000 3 F 5.961294 5.294740 0.000000 4 O 2.854515 4.931116 4.231893 0.000000 5 H 3.745259 5.098793 4.336283 0.977940 0.000000 6 N 7.611981 7.011217 4.036858 4.815680 4.105751 7 N 5.596608 5.992547 4.019443 2.743289 1.925500 8 N 5.649483 6.189334 2.981928 2.948634 2.508279 9 N 2.566286 5.587432 5.303615 4.211033 5.163810 10 N 9.355293 11.599422 12.207990 11.763726 12.728401 11 C 6.848961 6.502096 4.477553 4.013413 3.154561 12 C 6.916320 6.794216 3.014992 4.248436 3.757185 13 C 4.688822 6.143553 2.788829 2.416778 2.489213 14 C 3.360722 4.916088 2.989553 1.376066 1.905920 15 C 3.717181 3.692479 2.419361 2.488608 2.934692 16 C 3.602711 2.338434 3.607021 2.807370 3.151858 17 C 4.703156 1.342615 3.994848 4.134299 4.373546 18 C 5.614503 2.404718 3.562152 5.050070 5.326509 19 C 5.817817 3.585935 2.341110 4.869799 5.122702 20 C 5.120109 4.061383 1.350515 3.804658 4.061256 21 C 2.868784 4.866271 3.246859 2.399960 3.205516 22 C 1.742523 5.005649 4.661606 2.913116 3.869544 23 C 1.714526 5.990619 7.050765 4.523148 5.441027 24 C 2.542847 6.110086 6.627183 4.952305 5.916148 25 C 3.989468 7.100100 7.664057 6.408922 7.374520 26 C 4.706029 8.062878 9.010712 7.374347 8.331375 27 C 6.081260 9.114518 10.044793 8.708768 9.670911 28 C 6.767045 9.315700 9.914323 9.180214 10.145703 29 C 6.299634 8.506891 8.714305 8.433877 9.385736 30 C 4.982982 7.370880 7.506916 7.048778 7.999747 31 C 8.198040 10.561002 11.166555 10.608406 11.573458 32 H 7.361094 6.764508 5.441438 4.592283 3.648914 33 H 7.420944 7.281933 2.761448 4.940025 4.601711 34 H 3.020877 2.591967 4.485392 2.428891 2.780233 35 H 6.241872 2.669732 4.491320 6.024021 6.347795 36 H 3.734621 5.610701 3.030627 3.326956 4.057060 37 H 2.446276 6.588342 8.087907 5.294076 6.157620 38 H 4.433333 8.166257 9.363984 7.229424 8.159344 39 H 6.778411 9.926483 11.065467 9.500548 10.452930 40 H 7.123326 8.915862 8.841429 9.050097 9.981238 41 H 4.919314 6.875412 6.569954 6.601842 7.521227 42 H 5.274642 6.506242 2.259310 3.352478 3.524227 43 H 4.702399 6.971453 3.832248 2.599084 2.703589 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354656 0.000000 9 N 8.181983 6.620948 6.150783 0.000000 10 N 15.678309 14.237933 13.681761 7.618437 0.000000 11 C 1.354771 1.321040 2.090585 7.811975 15.410912 12 C 1.322655 2.200078 1.340549 7.194380 14.602484 13 C 3.609829 2.432715 1.452928 4.912317 12.370937 14 C 4.480614 2.871175 2.438414 3.779511 11.382490 15 C 4.923491 3.735812 3.286260 3.585375 10.939915 16 C 5.545472 4.219132 4.204074 3.989417 11.057489 17 C 6.140326 5.177315 5.143630 4.763534 11.238303 18 C 6.414912 5.851414 5.517219 5.014657 11.064715 19 C 5.670254 5.359390 4.752789 4.981039 11.298336 20 C 4.764361 4.266171 3.537197 4.479228 11.388799 21 C 5.778405 4.332131 3.760722 2.408604 9.954173 22 C 7.084281 5.394101 5.047189 1.301525 8.877406 23 C 9.193501 7.256063 7.183720 2.306980 7.768300 24 C 9.300246 7.567247 7.257599 1.376982 6.865847 25 C 10.626944 8.980628 8.586857 2.459326 5.390088 26 C 11.805650 10.039970 9.744849 3.737052 4.831789 27 C 13.039101 11.342137 10.982053 4.876596 3.509242 28 C 13.212411 11.691310 11.193831 5.074557 2.595220 29 C 12.178942 10.804423 10.209448 4.229184 3.510288 30 C 10.852771 9.431033 8.869485 2.845653 4.833025 31 C 14.570678 13.097434 12.564476 6.476489 1.159833 32 H 2.150652 2.100278 3.131274 8.562984 16.160938 33 H 2.150385 3.228121 2.128975 7.341909 14.525050 34 H 5.852811 4.200548 4.460010 4.096955 11.170424 35 H 7.452092 6.933265 6.600137 5.442135 10.772301 36 H 6.027939 4.878743 4.035735 2.571384 9.727502 37 H 10.054187 8.034326 8.076762 3.349824 7.731189 38 H 11.849554 9.953476 9.787623 4.091075 5.633147 39 H 13.949265 12.179297 11.880674 5.839043 3.491192 40 H 12.494381 11.279034 10.588651 4.862104 3.493132 41 H 10.075937 8.806502 8.150503 2.478991 5.649358 42 H 3.933460 3.307651 2.068636 4.962774 12.160861 43 H 4.155124 2.793238 2.085095 5.134212 12.484634 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481047 2.537230 0.000000 14 C 4.056602 3.614547 1.517768 0.000000 15 C 4.658331 4.122758 2.692127 1.572101 0.000000 16 C 5.043900 5.040750 3.893798 2.590432 1.479085 17 C 5.771231 5.740969 4.991032 3.827763 2.451106 18 C 6.345673 5.883175 5.310168 4.373756 2.813112 19 C 5.827636 4.972147 4.517282 3.896147 2.435377 20 C 4.883551 3.909788 3.185587 2.686999 1.469433 21 C 5.477268 4.792682 2.598770 1.469024 1.584593 22 C 6.610919 6.176925 3.886066 2.620848 2.680475 23 C 8.506923 8.407923 6.088539 4.794257 4.887762 24 C 8.796822 8.380946 6.046676 4.835978 4.718630 25 C 10.195688 9.652185 7.329799 6.190552 5.946542 26 C 11.283953 10.869281 8.494516 7.334196 7.186340 27 C 12.574858 12.062238 9.703776 8.585245 8.353608 28 C 12.881648 12.172012 9.897530 8.852859 8.474898 29 C 11.949187 11.105953 8.924875 7.939420 7.460872 30 C 10.585382 9.802705 7.597335 6.570182 6.130801 31 C 14.277599 13.508658 11.258731 10.247886 9.829950 32 H 1.080214 3.136532 4.463220 4.873037 5.426524 33 H 3.150503 1.079563 2.876454 4.063503 4.430776 34 H 5.115692 5.456947 4.160554 2.759296 2.219280 35 H 7.404726 6.933252 6.349495 5.375715 3.807095 36 H 5.950316 4.890333 2.756747 2.177707 2.211852 37 H 9.280719 9.331917 7.031408 5.735407 5.865082 38 H 11.217494 10.981424 8.580658 7.388331 7.382915 39 H 13.427815 12.997890 10.609362 9.477107 9.302806 40 H 12.372941 11.386673 9.318669 8.419651 7.841560 41 H 9.908152 8.997549 6.901859 5.948616 5.402231 42 H 4.145741 2.666378 1.086333 2.176648 2.907512 43 H 3.904289 3.175123 1.092950 2.120434 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440255 2.729899 2.349677 1.336453 0.000000 21 C 2.639521 3.734480 4.059050 3.642744 2.644888 22 C 3.100380 4.137622 4.645968 4.582737 3.860394 23 C 4.748868 5.594370 6.315832 6.620375 6.126055 24 C 4.818075 5.539052 5.952734 6.136316 5.728109 25 C 6.054333 6.589549 6.809332 7.017333 6.771122 26 C 7.169474 7.705132 8.034745 8.338905 8.098539 27 C 8.358109 8.782005 8.976334 9.282932 9.144507 28 C 8.590133 8.895979 8.862612 9.090493 9.059085 29 C 7.693947 7.959123 7.776930 7.902428 7.901688 30 C 6.385749 6.755848 6.674184 6.776272 6.670659 31 C 9.946729 10.176300 10.057365 10.289236 10.331936 32 H 5.571665 6.224362 6.926116 6.563710 5.725674 33 H 5.521505 6.133413 6.029348 4.941057 3.929251 34 H 1.082038 2.111833 3.397737 3.856982 3.429581 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478730 4.387722 4.375361 3.699579 2.711154 37 H 5.577780 6.368246 7.177143 7.587409 7.136469 38 H 7.268680 7.894760 8.405310 8.762416 8.441837 39 H 9.242523 9.676361 9.941853 10.298911 10.152373 40 H 8.154130 8.316202 7.947375 7.997516 8.091979 41 H 5.794811 6.125737 5.889460 5.866682 5.780953 42 H 4.305702 5.247922 5.271395 4.269416 2.964857 43 H 4.680009 5.878807 6.294716 5.551957 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864038 3.588689 2.539838 1.475911 0.000000 26 C 6.093611 4.721440 3.029357 2.508523 1.400482 27 C 7.279006 5.973964 4.410657 3.779734 2.421918 28 C 7.450535 6.309412 5.210184 4.270648 2.794868 29 C 6.490746 5.521079 4.950606 3.765181 2.421881 30 C 5.131186 4.136212 3.768395 2.486044 1.399935 31 C 8.828699 7.727473 6.621503 5.706020 4.230255 32 H 6.302784 7.324395 9.050052 9.460080 10.887586 33 H 5.009464 6.461441 8.796803 8.608571 9.784743 34 H 2.960629 3.076420 4.312620 4.685153 6.013856 35 H 4.893730 5.287777 6.708835 6.258291 6.924057 36 H 1.085133 2.128775 4.479196 3.910617 4.947721 37 H 4.931998 3.482962 1.080081 2.211013 2.943519 38 H 6.288638 4.840921 2.738263 2.738075 2.162428 39 H 8.220258 6.865739 5.072242 4.653623 3.404637 40 H 6.951526 6.156797 5.889986 4.632703 3.404677 41 H 4.481553 3.742405 4.034335 2.678142 2.147181 42 H 2.758272 4.153798 6.487369 6.216869 7.367777 43 H 3.078041 4.113087 6.091167 6.147133 7.433730 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918130 13.235203 13.610299 12.727662 11.354160 33 H 11.055585 12.180007 12.174834 11.039714 9.791850 34 H 6.984679 8.246289 8.652121 7.900108 6.573244 35 H 8.102942 8.923419 8.717429 7.641551 6.671445 36 H 6.251249 7.320107 7.320544 6.249398 4.962093 37 H 2.923498 4.253717 5.283561 5.303817 4.304214 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871190 3.392692 2.145006 1.083332 42 H 8.610082 9.730552 9.775243 8.706391 7.439623 43 H 8.502342 9.727567 10.008297 9.124542 7.809097 31 32 33 34 35 31 C 0.000000 32 H 15.019116 0.000000 33 H 13.463537 4.165984 0.000000 34 H 10.040110 5.510460 6.080476 0.000000 35 H 9.822329 7.950879 7.025733 4.190723 0.000000 36 H 8.638294 6.873452 4.873695 3.970083 5.143681 37 H 6.623486 9.745325 9.774906 5.015294 7.510473 38 H 4.583317 11.782594 11.261568 6.924087 8.544008 39 H 2.675138 14.051061 13.152230 9.050276 9.876297 40 H 2.676101 13.192941 11.226328 8.483483 7.735013 41 H 4.596811 10.721511 8.920060 6.136711 5.917852 42 H 11.083016 5.194897 2.573190 4.782270 6.256880 43 H 11.371351 4.811143 3.529824 4.757746 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589675 2.280464 0.000000 39 H 8.309993 4.707679 2.454497 0.000000 40 H 6.579902 6.321487 4.956013 4.302101 0.000000 41 H 4.182871 4.775457 4.295504 4.955130 2.476302 42 H 2.492785 7.493918 8.823880 10.686078 8.984334 43 H 3.219970 6.969512 8.507383 10.579513 9.580593 41 42 43 41 H 0.000000 42 H 6.645197 0.000000 43 H 7.209362 1.776690 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251273 0.0642730 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1495040423 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1153783038 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000046 0.000033 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1806. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3211 3167. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2060 657. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001875 -0.000000146 0.000000113 2 9 -0.000000239 -0.000002577 -0.000000252 3 9 -0.000001514 0.000001102 -0.000000075 4 8 0.000001480 0.000000482 0.000000213 5 1 0.000001730 0.000000626 0.000000211 6 7 0.000000354 0.000001621 0.000000356 7 7 0.000001301 0.000001512 0.000000179 8 7 0.000000458 0.000001809 0.000000285 9 7 0.000000027 0.000000033 -0.000000090 10 7 -0.000001844 -0.000001396 -0.000000267 11 6 0.000001213 0.000001348 -0.000000204 12 6 0.000000184 0.000002267 0.000000236 13 6 0.000000642 0.000001858 0.000000317 14 6 0.000000768 0.000001110 0.000000203 15 6 -0.000000356 -0.000000093 -0.000000007 16 6 0.000000244 -0.000000972 -0.000000076 17 6 -0.000000347 -0.000001598 -0.000000031 18 6 -0.000001597 -0.000001547 -0.000000289 19 6 -0.000001883 -0.000000496 -0.000000215 20 6 -0.000000979 0.000000173 -0.000000028 21 6 -0.000000204 0.000000697 -0.000000120 22 6 0.000000574 0.000000117 0.000000053 23 6 0.000001273 -0.000000794 0.000000215 24 6 0.000000568 -0.000000462 -0.000000022 25 6 0.000000050 -0.000000720 -0.000000029 26 6 0.000000526 -0.000001015 0.000000107 27 6 0.000000107 -0.000001338 -0.000000174 28 6 -0.000000970 -0.000000947 -0.000000063 29 6 -0.000001411 -0.000000739 -0.000000285 30 6 -0.000000964 -0.000000327 -0.000000081 31 6 -0.000001262 -0.000001291 -0.000000285 32 1 0.000001686 0.000001069 0.000000249 33 1 -0.000000653 0.000002449 0.000000094 34 1 0.000000904 -0.000001018 0.000000039 35 1 -0.000002015 -0.000002064 -0.000000356 36 1 -0.000000571 0.000001133 0.000000015 37 1 0.000001985 -0.000001081 0.000000112 38 1 0.000001345 -0.000001064 0.000000028 39 1 0.000000522 -0.000001431 -0.000000072 40 1 -0.000002245 -0.000000594 -0.000000254 41 1 -0.000001419 -0.000000279 -0.000000096 42 1 -0.000000267 0.000002148 0.000000114 43 1 0.000000924 0.000002434 0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002577 RMS 0.000001011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000085 Search for a local minimum. Step number 168 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= 1.50D-11 DEPred=-2.91D-11 R=-5.15D-01 Trust test=-5.15D-01 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-9.54435733D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846803D-03 Quartic linear search produced a step of -0.67508. Iteration 1 RMS(Cart)= 0.00001796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 -0.00000 0.00000 2.53717 R4 2.55210 -0.00000 -0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56015 -0.00000 -0.00000 -0.00000 -0.00000 2.56015 R8 2.49946 0.00000 0.00000 -0.00000 0.00000 2.49946 R9 2.55993 0.00000 -0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 -0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 -0.00000 -0.00000 0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 -0.00000 0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86817 0.00000 -0.00000 0.00000 -0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 0.00000 -0.00000 0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 0.00000 -0.00000 0.00000 2.77605 R23 2.79507 -0.00000 0.00000 -0.00000 -0.00000 2.79507 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99445 -0.00000 -0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 -0.00000 -0.00000 0.00000 0.00000 2.54457 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 -0.00000 -0.00000 -0.00000 2.73732 R29 2.55281 0.00000 -0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 -0.00000 0.00000 0.00000 2.05702 R31 2.52553 0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 -0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 -0.00000 -0.00000 -0.00000 -0.00000 2.27751 A8 1.94978 -0.00000 0.00000 0.00000 0.00000 1.94978 A9 2.00075 -0.00000 -0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 0.00000 -0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 -0.00000 -0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 -0.00000 -0.00000 -0.00000 -0.00000 1.92537 A16 1.88917 -0.00000 -0.00000 0.00000 -0.00000 1.88917 A17 1.90510 0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 -0.00000 0.00000 1.96091 A19 1.87637 -0.00000 -0.00000 0.00000 -0.00000 1.87636 A20 1.90636 -0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 -0.00000 -0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 -0.00000 -0.00000 0.00000 -0.00000 2.00703 A23 2.00702 -0.00000 0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 0.00000 0.00000 -0.00000 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0.00155 0.00000 -0.00000 -0.00000 -0.00000 0.00155 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 0.000018 0.000004 NO Predicted change in Energy=-2.576515D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702828 5.253449 7.299969 2 9 0 -1.095080 8.018690 3.886563 3 9 0 3.921112 9.708301 4.018125 4 8 0 3.114611 5.637906 4.848990 5 1 0 3.291272 5.419318 3.912306 6 7 0 5.239030 7.464279 0.932092 7 7 0 4.373520 6.037473 2.444594 8 7 0 4.968096 7.082808 3.068170 9 7 0 2.058772 7.509284 8.470583 10 7 0 -0.511608 9.399482 15.388738 11 6 0 4.559933 6.315722 1.166716 12 6 0 5.473101 7.920364 2.151360 13 6 0 4.956310 7.167542 4.518578 14 6 0 3.554939 6.926162 5.049157 15 6 0 2.442613 8.032168 4.944368 16 6 0 1.083246 7.559929 4.602603 17 6 0 0.139074 8.436328 4.210689 18 6 0 0.379396 9.855936 4.369381 19 6 0 1.668149 10.259549 4.336055 20 6 0 2.682260 9.397532 4.456940 21 6 0 3.103844 7.548854 6.300875 22 6 0 2.322985 6.880700 7.361961 23 6 0 1.047533 5.474355 8.868851 24 6 0 1.335532 6.724886 9.341057 25 6 0 0.939865 7.282839 10.648898 26 6 0 0.403792 6.470896 11.656232 27 6 0 0.026617 7.010279 12.875414 28 6 0 0.187926 8.381317 13.106381 29 6 0 0.728989 9.202090 12.110922 30 6 0 1.100587 8.651690 10.894324 31 6 0 -0.198936 8.944578 14.368684 32 1 0 4.193146 5.666395 0.385241 33 1 0 5.989580 8.831765 2.412231 34 1 0 0.852073 6.506173 4.686051 35 1 0 -0.453391 10.488347 4.671734 36 1 0 3.744826 8.323881 6.708293 37 1 0 0.485817 4.683671 9.344108 38 1 0 0.287329 5.404435 11.498541 39 1 0 -0.386220 6.374534 13.650236 40 1 0 0.854521 10.263509 12.292109 41 1 0 1.520089 9.280990 10.118690 42 1 0 5.344786 8.140612 4.805526 43 1 0 5.602132 6.386976 4.928665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208281 0.000000 3 F 5.961292 5.294740 0.000000 4 O 2.854512 4.931115 4.231890 0.000000 5 H 3.745254 5.098772 4.336274 0.977940 0.000000 6 N 7.611988 7.011221 4.036848 4.815691 4.105765 7 N 5.596603 5.992502 4.019409 2.743287 1.925502 8 N 5.649483 6.189324 2.981913 2.948638 2.508287 9 N 2.566286 5.587443 5.303619 4.211031 5.163806 10 N 9.355293 11.599442 12.207999 11.763725 12.728397 11 C 6.848962 6.502064 4.477524 4.013419 3.154570 12 C 6.916327 6.794233 3.014996 4.248446 3.757199 13 C 4.688821 6.143551 2.788825 2.416778 2.489218 14 C 3.360720 4.916088 2.989550 1.376066 1.905919 15 C 3.717179 3.692479 2.419361 2.488608 2.934682 16 C 3.602710 2.338434 3.607021 2.807370 3.151841 17 C 4.703159 1.342615 3.994848 4.134298 4.373526 18 C 5.614508 2.404717 3.562152 5.050069 5.326491 19 C 5.817820 3.585934 2.341109 4.869798 5.122687 20 C 5.120110 4.061383 1.350515 3.804657 4.061244 21 C 2.868784 4.866273 3.246858 2.399960 3.205513 22 C 1.742523 5.005655 4.661607 2.913114 3.869540 23 C 1.714526 5.990628 7.050766 4.523145 5.441022 24 C 2.542847 6.110099 6.627186 4.952303 5.916143 25 C 3.989468 7.100116 7.664062 6.408920 7.374516 26 C 4.706028 8.062881 9.010717 7.374345 8.331371 27 C 6.081260 9.114524 10.044799 8.708766 9.670906 28 C 6.767045 9.315720 9.914331 9.180212 10.145699 29 C 6.299635 8.506924 8.714314 8.433876 9.385732 30 C 4.982983 7.370912 7.506924 7.048776 7.999743 31 C 8.198040 10.561023 11.166564 10.608404 11.573454 32 H 7.361093 6.764457 5.441402 4.592288 3.648920 33 H 7.420955 7.281974 2.761480 4.940038 4.601726 34 H 3.020873 2.591967 4.485393 2.428892 2.780220 35 H 6.241880 2.669731 4.491319 6.024022 6.347778 36 H 3.734620 5.610703 3.030627 3.326956 4.057060 37 H 2.446276 6.588352 8.087908 5.294073 6.157615 38 H 4.433332 8.166247 9.363987 7.229423 8.159341 39 H 6.778410 9.926481 11.065472 9.500546 10.452926 40 H 7.123327 8.915905 8.841439 9.050096 9.981234 41 H 4.919316 6.875458 6.569962 6.601841 7.521223 42 H 5.274639 6.506245 2.259314 3.352478 3.524231 43 H 4.702397 6.971450 3.832246 2.599080 2.703595 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181987 6.620939 6.150781 0.000000 10 N 15.678312 14.237923 13.681759 7.618437 0.000000 11 C 1.354770 1.321040 2.090585 7.811970 15.410907 12 C 1.322655 2.200078 1.340549 7.194387 14.602490 13 C 3.609829 2.432716 1.452929 4.912317 12.370937 14 C 4.480620 2.871165 2.438413 3.779511 11.382489 15 C 4.923495 3.735784 3.286254 3.585378 10.939920 16 C 5.545479 4.219097 4.204068 3.989422 11.057497 17 C 6.140328 5.177271 5.143619 4.763544 11.238320 18 C 6.414906 5.851367 5.517205 5.014672 11.064740 19 C 5.670246 5.359345 4.752774 4.981051 11.298357 20 C 4.764356 4.266133 3.537184 4.479235 11.388811 21 C 5.778408 4.332119 3.760720 2.408604 9.954174 22 C 7.084285 5.394092 5.047187 1.301525 8.877406 23 C 9.193507 7.256057 7.183719 2.306980 7.768300 24 C 9.300252 7.567239 7.257598 1.376982 6.865847 25 C 10.626949 8.980619 8.586855 2.459326 5.390088 26 C 11.805656 10.039964 9.744851 3.737054 4.831788 27 C 13.039107 11.342131 10.982054 4.876597 3.509242 28 C 13.212415 11.691300 11.193830 5.074557 2.595220 29 C 12.178945 10.804411 10.209444 4.229183 3.510288 30 C 10.852774 9.431021 8.869481 2.845651 4.833025 31 C 14.570681 13.097425 12.564474 6.476489 1.159833 32 H 2.150652 2.100278 3.131275 8.562975 16.160928 33 H 2.150385 3.228120 2.128975 7.341923 14.525064 34 H 5.852826 4.200524 4.460010 4.096954 11.170424 35 H 7.452085 6.933217 6.600124 5.442154 10.772335 36 H 6.027939 4.878734 4.035733 2.571384 9.727502 37 H 10.054194 8.034321 8.076761 3.349824 7.731189 38 H 11.849562 9.953474 9.787628 4.091079 5.633147 39 H 13.949271 12.179292 11.880676 5.839045 3.491192 40 H 12.494382 11.279020 10.588645 4.862102 3.493132 41 H 10.075939 8.806488 8.150496 2.478988 5.649358 42 H 3.933459 3.307651 2.068636 4.962772 12.160859 43 H 4.155119 2.793250 2.085096 5.134214 12.484636 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056600 3.614556 1.517768 0.000000 15 C 4.658314 4.122773 2.692128 1.572101 0.000000 16 C 5.043880 5.040768 3.893797 2.590432 1.479085 17 C 5.771199 5.740984 4.991030 3.827763 2.451106 18 C 6.345634 5.883187 5.310166 4.373756 2.813112 19 C 5.827598 4.972156 4.517280 3.896146 2.435377 20 C 4.883522 3.909798 3.185586 2.686998 1.469433 21 C 5.477263 4.792690 2.598771 1.469024 1.584592 22 C 6.610916 6.176933 3.886066 2.620847 2.680475 23 C 8.506923 8.407930 6.088538 4.794256 4.887762 24 C 8.796819 8.380954 6.046675 4.835978 4.718632 25 C 10.195685 9.652192 7.329798 6.190551 5.946546 26 C 11.283951 10.869290 8.494519 7.334197 7.186340 27 C 12.574855 12.062246 9.703779 8.585245 8.353609 28 C 12.881643 12.172019 9.897530 8.852859 8.474902 29 C 11.949180 11.105958 8.924871 7.939419 7.460879 30 C 10.585376 9.802711 7.597331 6.570180 6.130809 31 C 14.277594 13.508665 11.258730 10.247886 9.829954 32 H 1.080214 3.136533 4.463221 4.873031 5.426499 33 H 3.150503 1.079563 2.876453 4.063518 4.430807 34 H 5.115684 5.456968 4.160555 2.759297 2.219280 35 H 7.404686 6.933263 6.349494 5.375716 3.807096 36 H 5.950309 4.890337 2.756749 2.177707 2.211851 37 H 9.280720 9.331924 7.031406 5.735406 5.865082 38 H 11.217495 10.981435 8.580665 7.388334 7.382913 39 H 13.427813 12.997899 10.609367 9.477109 9.302805 40 H 12.372933 11.386676 9.318662 8.419649 7.841569 41 H 9.908144 8.997553 6.901850 5.948613 5.402242 42 H 4.145740 2.666378 1.086333 2.176648 2.907516 43 H 3.904295 3.175114 1.092950 2.120434 3.562228 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336453 0.000000 21 C 2.639521 3.734482 4.059053 3.642747 2.644889 22 C 3.100382 4.137628 4.645977 4.582743 3.860397 23 C 4.748870 5.594377 6.315844 6.620384 6.126059 24 C 4.818080 5.539063 5.952750 6.136328 5.728115 25 C 6.054339 6.589563 6.809352 7.017348 6.771130 26 C 7.169473 7.705136 8.034755 8.338914 8.098544 27 C 8.358109 8.782012 8.976348 9.282943 9.144513 28 C 8.590140 8.895996 8.862636 9.090513 9.059095 29 C 7.693962 7.959151 7.776965 7.902455 7.901703 30 C 6.385765 6.755876 6.674219 6.776299 6.670673 31 C 9.946737 10.176317 10.057390 10.289256 10.331946 32 H 5.571633 6.224314 6.926061 6.563658 5.725635 33 H 5.521540 6.133453 6.029388 4.941096 3.929286 34 H 1.082038 2.111832 3.397736 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478730 4.387724 4.375365 3.699582 2.711155 37 H 5.577782 6.368254 7.177155 7.587418 7.136473 38 H 7.268672 7.894754 8.405311 8.762419 8.441839 39 H 9.242519 9.676362 9.941860 10.298919 10.152377 40 H 8.154150 8.316237 7.947419 7.997549 8.091997 41 H 5.794834 6.125777 5.889507 5.866717 5.780972 42 H 4.305705 5.247925 5.271399 4.269420 2.964861 43 H 4.680008 5.878804 6.294716 5.551957 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864038 3.588689 2.539838 1.475911 0.000000 26 C 6.093614 4.721441 3.029355 2.508524 1.400482 27 C 7.279008 5.973965 4.410656 3.779734 2.421918 28 C 7.450535 6.309412 5.210184 4.270648 2.794868 29 C 6.490745 5.521078 4.950607 3.765182 2.421881 30 C 5.131185 4.136212 3.768397 2.486044 1.399935 31 C 8.828700 7.727473 6.621503 5.706020 4.230254 32 H 6.302774 7.324389 9.050050 9.460074 10.887579 33 H 5.009479 6.461455 8.796815 8.608584 9.784757 34 H 2.960627 3.076418 4.312617 4.685151 6.013855 35 H 4.893735 5.287788 6.708851 6.258312 6.924083 36 H 1.085133 2.128775 4.479196 3.910617 4.947721 37 H 4.931998 3.482963 1.080081 2.211014 2.943520 38 H 6.288642 4.840924 2.738260 2.738075 2.162429 39 H 8.220260 6.865741 5.072240 4.653623 3.404637 40 H 6.951524 6.156796 5.889987 4.632703 3.404676 41 H 4.481550 3.742404 4.034338 2.678142 2.147181 42 H 2.758272 4.153796 6.487366 6.216867 7.367774 43 H 3.078045 4.113089 6.091167 6.147134 7.433732 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918124 13.235196 13.610290 12.727652 11.354150 33 H 11.055600 12.180022 12.174848 11.039726 9.791862 34 H 6.984671 8.246282 8.652121 7.900116 6.573253 35 H 8.102956 8.923438 8.717461 7.641597 6.671490 36 H 6.251253 7.320110 7.320544 6.249394 4.962088 37 H 2.923494 4.253715 5.283562 5.303820 4.304217 38 H 1.084329 2.131311 3.384798 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871190 3.392692 2.145006 1.083332 42 H 8.610084 9.730553 9.775240 8.706384 7.439615 43 H 8.502349 9.727574 10.008299 9.124539 7.809092 31 32 33 34 35 31 C 0.000000 32 H 15.019106 0.000000 33 H 13.463551 4.165985 0.000000 34 H 10.040110 5.510442 6.080511 0.000000 35 H 9.822363 7.950821 7.025773 4.190722 0.000000 36 H 8.638294 6.873442 4.873706 3.970081 5.143687 37 H 6.623487 9.745324 9.774917 5.015291 7.510489 38 H 4.583316 11.782591 11.261584 6.924072 8.544011 39 H 2.675138 14.051055 13.152245 9.050265 9.876308 40 H 2.676101 13.192929 11.226339 8.483495 7.735069 41 H 4.596810 10.721500 8.920071 6.136727 5.917911 42 H 11.083014 5.194896 2.573191 4.782273 6.256885 43 H 11.371353 4.811152 3.529808 4.757744 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589683 2.280456 0.000000 39 H 8.309998 4.707675 2.454497 0.000000 40 H 6.579895 6.321491 4.956013 4.302101 0.000000 41 H 4.182861 4.775462 4.295505 4.955130 2.476302 42 H 2.492785 7.493914 8.823886 10.686082 8.984324 43 H 3.219978 6.969510 8.507396 10.579523 9.580586 41 42 43 41 H 0.000000 42 H 6.645185 0.000000 43 H 7.209352 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251276 0.0642729 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1496909353 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1155651886 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000005 -0.000006 0.000003 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000028 -0.000020 0.000013 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1225 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2527 1769. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001765 -0.000000244 0.000000121 2 9 -0.000000225 -0.000002608 -0.000000219 3 9 -0.000001532 0.000001073 -0.000000028 4 8 0.000001472 0.000000564 0.000000181 5 1 0.000001772 0.000000638 0.000000217 6 7 0.000000385 0.000001772 0.000000182 7 7 0.000001337 0.000001342 0.000000214 8 7 0.000000598 0.000001751 0.000000214 9 7 -0.000000004 0.000000010 -0.000000040 10 7 -0.000001806 -0.000001389 -0.000000240 11 6 0.000001240 0.000001458 0.000000128 12 6 0.000000028 0.000002132 0.000000142 13 6 0.000000402 0.000001874 0.000000247 14 6 0.000000670 0.000001070 0.000000099 15 6 -0.000000257 0.000000010 -0.000000052 16 6 0.000000138 -0.000000904 -0.000000060 17 6 -0.000000362 -0.000001692 -0.000000094 18 6 -0.000001532 -0.000001479 -0.000000267 19 6 -0.000001817 -0.000000552 -0.000000197 20 6 -0.000001053 0.000000224 -0.000000084 21 6 -0.000000058 0.000000648 0.000000067 22 6 0.000000550 0.000000118 0.000000031 23 6 0.000001411 -0.000000707 0.000000085 24 6 0.000000522 -0.000000437 0.000000044 25 6 0.000000028 -0.000000633 -0.000000040 26 6 0.000000598 -0.000000988 0.000000031 27 6 0.000000111 -0.000001123 -0.000000071 28 6 -0.000000933 -0.000001035 -0.000000118 29 6 -0.000001470 -0.000000759 -0.000000170 30 6 -0.000001026 -0.000000472 -0.000000116 31 6 -0.000001330 -0.000001303 -0.000000318 32 1 0.000001735 0.000001081 0.000000242 33 1 -0.000000646 0.000002511 0.000000120 34 1 0.000000913 -0.000001101 -0.000000011 35 1 -0.000002022 -0.000002049 -0.000000312 36 1 -0.000000539 0.000001128 0.000000019 37 1 0.000001979 -0.000001090 0.000000112 38 1 0.000001387 -0.000001099 0.000000043 39 1 0.000000559 -0.000001434 -0.000000061 40 1 -0.000002274 -0.000000605 -0.000000264 41 1 -0.000001422 -0.000000262 -0.000000146 42 1 -0.000000256 0.000002178 0.000000111 43 1 0.000000966 0.000002383 0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002608 RMS 0.000001009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000048 Search for a local minimum. Step number 169 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 1.09D-11 DEPred=-2.58D-11 R=-4.24D-01 Trust test=-4.24D-01 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-4.37739881D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846828D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56015 -0.00000 0.00000 -0.00000 -0.00000 2.56015 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 -0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 -0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 -0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 -0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 -0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 -0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86584 -0.00000 0.00000 0.00000 0.00000 1.86584 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 -0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94978 -0.00000 0.00000 -0.00000 -0.00000 1.94978 A9 2.00075 -0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 0.00000 0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 -0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 -0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 -0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00703 -0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 -0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 0.00000 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2.19279 -0.00000 0.00000 -0.00000 -0.00000 2.19278 A45 2.02782 0.00000 0.00000 0.00000 0.00000 2.02782 A46 2.13211 0.00000 0.00000 -0.00000 -0.00000 2.13211 A47 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A48 1.94508 0.00000 0.00000 0.00000 0.00000 1.94508 A49 1.99223 0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19564 -0.00000 0.00000 -0.00000 -0.00000 2.19564 A51 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A52 1.93193 -0.00000 0.00000 -0.00000 -0.00000 1.93193 A53 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A54 2.24860 0.00000 0.00000 -0.00000 -0.00000 2.24860 A55 1.99686 -0.00000 0.00000 0.00000 0.00000 1.99686 A56 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A57 2.20841 -0.00000 0.00000 -0.00000 -0.00000 2.20841 A58 2.11860 -0.00000 0.00000 -0.00000 -0.00000 2.11860 A59 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A60 2.07686 0.00000 0.00000 0.00000 0.00000 2.07686 A61 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A62 2.10217 -0.00000 0.00000 -0.00000 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2.44758 -0.00000 0.00000 0.00001 0.00001 2.44759 D42 -0.10266 -0.00000 0.00000 0.00001 0.00001 -0.10265 D43 0.07934 0.00000 0.00000 -0.00000 -0.00000 0.07933 D44 2.67346 0.00000 0.00000 -0.00000 -0.00000 2.67345 D45 -2.39485 0.00000 0.00000 -0.00000 -0.00000 -2.39485 D46 0.19927 0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89189 -0.00000 0.00000 -0.00000 -0.00000 -2.89189 D48 0.26651 -0.00000 0.00000 0.00000 0.00000 0.26651 D49 -0.27040 -0.00000 0.00000 -0.00000 -0.00000 -0.27040 D50 2.88801 -0.00000 0.00000 0.00000 0.00000 2.88801 D51 2.28730 -0.00000 0.00000 0.00000 0.00000 2.28730 D52 -0.83748 -0.00000 0.00000 0.00000 0.00000 -0.83748 D53 0.05085 -0.00000 0.00000 0.00000 0.00000 0.05085 D54 3.08344 -0.00000 0.00000 0.00000 0.00000 3.08344 D55 -2.52205 0.00000 0.00000 0.00000 0.00000 -2.52205 D56 0.51054 -0.00000 0.00000 0.00000 0.00000 0.51054 D57 1.21008 0.00000 0.00000 0.00000 0.00000 1.21008 D58 -2.04052 0.00000 0.00000 0.00000 0.00000 -2.04052 D59 -0.22674 0.00000 0.00000 0.00000 0.00000 -0.22674 D60 -2.56739 0.00000 0.00000 0.00000 0.00000 -2.56738 D61 2.28237 0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 0.00000 0.00000 0.00000 0.00000 -0.05827 D63 3.13134 0.00000 0.00000 0.00000 0.00000 3.13134 D64 -0.20466 0.00000 0.00000 0.00000 0.00000 -0.20466 D65 -0.02725 -0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 -0.00000 0.00000 -0.00000 -0.00000 -2.84012 D68 0.47926 0.00000 0.00000 -0.00000 -0.00000 0.47926 D69 0.49219 -0.00000 0.00000 -0.00000 -0.00000 0.49219 D70 -2.47161 0.00000 0.00000 -0.00000 -0.00000 -2.47161 D71 -0.25770 0.00000 0.00000 0.00000 0.00000 -0.25770 D72 2.69418 -0.00000 0.00000 -0.00000 -0.00000 2.69418 D73 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 D74 -0.25339 0.00000 0.00000 -0.00000 -0.00000 -0.25339 D75 -0.06650 0.00000 0.00000 0.00003 0.00003 -0.06647 D76 3.05889 0.00000 0.00000 0.00003 0.00003 3.05892 D77 1.26682 0.00000 0.00000 0.00003 0.00003 1.26684 D78 -1.89097 0.00000 0.00000 0.00003 0.00003 -1.89095 D79 -2.68235 0.00000 0.00000 0.00003 0.00003 -2.68233 D80 0.44304 0.00000 0.00000 0.00003 0.00003 0.44307 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D83 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12163 D84 0.00998 -0.00000 0.00000 0.00000 0.00000 0.00999 D85 -2.95348 0.00000 0.00000 0.00002 0.00002 -2.95346 D86 0.18851 0.00000 0.00000 0.00002 0.00002 0.18853 D87 0.19850 0.00000 0.00000 0.00002 0.00002 0.19852 D88 -2.94269 0.00000 0.00000 0.00002 0.00002 -2.94267 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13238 D90 0.02163 0.00000 0.00000 0.00000 0.00000 0.02164 D91 0.00881 0.00000 0.00000 0.00000 0.00000 0.00881 D92 -3.12036 0.00000 0.00000 0.00000 0.00000 -3.12036 D93 3.13436 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12460 0.00000 0.00000 -0.00000 -0.00000 3.12460 D100 -0.01075 0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.509473D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702868 5.253432 7.299982 2 9 0 -1.095079 8.018725 3.886619 3 9 0 3.921128 9.708293 4.018122 4 8 0 3.114604 5.637903 4.848982 5 1 0 3.291256 5.419318 3.912296 6 7 0 5.239015 7.464277 0.932078 7 7 0 4.373492 6.037477 2.444578 8 7 0 4.968087 7.082799 3.068156 9 7 0 2.058783 7.509279 8.470582 10 7 0 -0.511669 9.399496 15.388707 11 6 0 4.559902 6.315729 1.166699 12 6 0 5.473100 7.920352 2.151346 13 6 0 4.956313 7.167526 4.518564 14 6 0 3.554944 6.926153 5.049153 15 6 0 2.442626 8.032170 4.944380 16 6 0 1.083251 7.559944 4.602630 17 6 0 0.139082 8.436352 4.210730 18 6 0 0.379419 9.855957 4.369424 19 6 0 1.668175 10.259559 4.336084 20 6 0 2.682280 9.397533 4.456954 21 6 0 3.103866 7.548843 6.300878 22 6 0 2.323007 6.880691 7.361966 23 6 0 1.047566 5.474341 8.868860 24 6 0 1.335549 6.724879 9.341058 25 6 0 0.939868 7.282837 10.648893 26 6 0 0.403824 6.470889 11.656240 27 6 0 0.026634 7.010276 12.875415 28 6 0 0.187897 8.381324 13.106362 29 6 0 0.728931 9.202101 12.110892 30 6 0 1.100545 8.651696 10.894300 31 6 0 -0.198982 8.944588 14.368658 32 1 0 4.193099 5.666412 0.385224 33 1 0 5.989593 8.831744 2.412220 34 1 0 0.852071 6.506189 4.686079 35 1 0 -0.453360 10.488375 4.671789 36 1 0 3.744859 8.323861 6.708295 37 1 0 0.485854 4.683656 9.344120 38 1 0 0.287398 5.404422 11.498563 39 1 0 -0.386180 6.374529 13.650246 40 1 0 0.854428 10.263527 12.292063 41 1 0 1.520024 9.280999 10.118657 42 1 0 5.344799 8.140591 4.805514 43 1 0 5.602132 6.386953 4.928642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208302 0.000000 3 F 5.961298 5.294740 0.000000 4 O 2.854509 4.931115 4.231889 0.000000 5 H 3.745252 5.098776 4.336270 0.977940 0.000000 6 N 7.611989 7.011238 4.036843 4.815693 4.105766 7 N 5.596599 5.992504 4.019399 2.743286 1.925500 8 N 5.649478 6.189331 2.981908 2.948638 2.508287 9 N 2.566286 5.587405 5.303620 4.211032 5.163806 10 N 9.355292 11.599350 12.207999 11.763726 12.728396 11 C 6.848962 6.502074 4.477514 4.013420 3.154570 12 C 6.916326 6.794249 3.014995 4.248448 3.757200 13 C 4.688811 6.143553 2.788825 2.416778 2.489218 14 C 3.360717 4.916087 2.989551 1.376066 1.905919 15 C 3.717189 3.692479 2.419361 2.488609 2.934683 16 C 3.602726 2.338434 3.607020 2.807370 3.151845 17 C 4.703178 1.342615 3.994847 4.134297 4.373529 18 C 5.614528 2.404717 3.562152 5.050069 5.326493 19 C 5.817835 3.585934 2.341109 4.869797 5.122686 20 C 5.120120 4.061383 1.350515 3.804656 4.061243 21 C 2.868783 4.866270 3.246863 2.399961 3.205514 22 C 1.742523 5.005644 4.661611 2.913114 3.869540 23 C 1.714526 5.990621 7.050771 4.523143 5.441020 24 C 2.542846 6.110065 6.627189 4.952303 5.916142 25 C 3.989468 7.100063 7.664064 6.408920 7.374515 26 C 4.706028 8.062848 9.010719 7.374344 8.331370 27 C 6.081259 9.114476 10.044801 8.708766 9.670906 28 C 6.767044 9.315642 9.914332 9.180212 10.145697 29 C 6.299634 8.506824 8.714314 8.433877 9.385730 30 C 4.982982 7.370822 7.506924 7.048777 7.999742 31 C 8.198039 10.560936 11.166564 10.608405 11.573452 32 H 7.361093 6.764464 5.441389 4.592287 3.648920 33 H 7.420954 7.281994 2.761487 4.940040 4.601728 34 H 3.020886 2.591967 4.485392 2.428892 2.780225 35 H 6.241902 2.669731 4.491320 6.024022 6.347780 36 H 3.734616 5.610701 3.030636 3.326956 4.057060 37 H 2.446276 6.588350 8.087913 5.294070 6.157613 38 H 4.433332 8.166243 9.363989 7.229421 8.159340 39 H 6.778409 9.926447 11.065474 9.500546 10.452925 40 H 7.123326 8.915784 8.841439 9.050097 9.981232 41 H 4.919315 6.875348 6.569962 6.601842 7.521221 42 H 5.274630 6.506247 2.259317 3.352478 3.524231 43 H 4.702380 6.971451 3.832247 2.599079 2.703594 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181989 6.620937 6.150784 0.000000 10 N 15.678315 14.237923 13.681769 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811969 15.410903 12 C 1.322655 2.200078 1.340549 7.194392 14.602501 13 C 3.609829 2.432717 1.452929 4.912323 12.370955 14 C 4.480622 2.871163 2.438414 3.779512 11.382493 15 C 4.923501 3.735781 3.286255 3.585366 10.939900 16 C 5.545491 4.219097 4.204073 3.989396 11.057449 17 C 6.140342 5.177270 5.143624 4.763512 11.238251 18 C 6.414917 5.851363 5.517208 5.014644 11.064673 19 C 5.670251 5.359339 4.752774 4.981033 11.298314 20 C 4.764359 4.266126 3.537183 4.479225 11.388790 21 C 5.778411 4.332117 3.760720 2.408605 9.954177 22 C 7.084287 5.394090 5.047187 1.301525 8.877406 23 C 9.193508 7.256054 7.183718 2.306980 7.768298 24 C 9.300253 7.567236 7.257599 1.376983 6.865846 25 C 10.626951 8.980617 8.586859 2.459327 5.390087 26 C 11.805657 10.039962 9.744851 3.737052 4.831788 27 C 13.039108 11.342129 10.982056 4.876596 3.509241 28 C 13.212417 11.691299 11.193836 5.074558 2.595220 29 C 12.178947 10.804411 10.209454 4.229185 3.510289 30 C 10.852777 9.431020 8.869490 2.845654 4.833025 31 C 14.570683 13.097424 12.564482 6.476490 1.159833 32 H 2.150652 2.100278 3.131275 8.562971 16.160918 33 H 2.150385 3.228120 2.128975 7.341930 14.525081 34 H 5.852839 4.200527 4.460016 4.096926 11.170374 35 H 7.452096 6.933214 6.600126 5.442122 10.772251 36 H 6.027941 4.878731 4.035733 2.571391 9.727516 37 H 10.054195 8.034317 8.076759 3.349824 7.731185 38 H 11.849562 9.953470 9.787623 4.091075 5.633147 39 H 13.949272 12.179290 11.880676 5.839044 3.491191 40 H 12.494386 11.279020 10.588659 4.862106 3.493132 41 H 10.075942 8.806487 8.150509 2.478993 5.649358 42 H 3.933459 3.307650 2.068635 4.962779 12.160881 43 H 4.155118 2.793253 2.085096 5.134225 12.484668 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056600 3.614559 1.517768 0.000000 15 C 4.658315 4.122779 2.692127 1.572101 0.000000 16 C 5.043886 5.040779 3.893798 2.590432 1.479085 17 C 5.771205 5.740998 4.991032 3.827762 2.451106 18 C 6.345636 5.883198 5.310167 4.373756 2.813112 19 C 5.827595 4.972164 4.517280 3.896146 2.435377 20 C 4.883518 3.909803 3.185585 2.686998 1.469433 21 C 5.477262 4.792692 2.598770 1.469024 1.584592 22 C 6.610915 6.176935 3.886066 2.620847 2.680473 23 C 8.506922 8.407931 6.088535 4.794254 4.887763 24 C 8.796817 8.380957 6.046678 4.835977 4.718624 25 C 10.195682 9.652197 7.329806 6.190552 5.946533 26 C 11.283949 10.869291 8.494520 7.334195 7.186333 27 C 12.574853 12.062250 9.703784 8.585245 8.353598 28 C 12.881640 12.172027 9.897544 8.852861 8.474884 29 C 11.949176 11.105969 8.924892 7.939423 7.460856 30 C 10.585372 9.802721 7.597350 6.570184 6.130786 31 C 14.277590 13.508674 11.258746 10.247889 9.829935 32 H 1.080213 3.136533 4.463221 4.873030 5.426497 33 H 3.150503 1.079563 2.876452 4.063522 4.430816 34 H 5.115693 5.456980 4.160556 2.759296 2.219280 35 H 7.404688 6.933274 6.349494 5.375716 3.807096 36 H 5.950308 4.890339 2.756747 2.177707 2.211852 37 H 9.280719 9.331925 7.031401 5.735403 5.865085 38 H 11.217494 10.981432 8.580657 7.388329 7.382911 39 H 13.427812 12.997901 10.609369 9.477107 9.302797 40 H 12.372929 11.386691 9.318690 8.419656 7.841542 41 H 9.908139 8.997566 6.901876 5.948619 5.402214 42 H 4.145740 2.666378 1.086333 2.176649 2.907515 43 H 3.904296 3.175112 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440255 2.729899 2.349678 1.336453 0.000000 21 C 2.639518 3.734479 4.059052 3.642747 2.644891 22 C 3.100373 4.137620 4.645971 4.582741 3.860397 23 C 4.748866 5.594374 6.315845 6.620387 6.126062 24 C 4.818059 5.539037 5.952729 6.136316 5.728110 25 C 6.054308 6.589521 6.809315 7.017326 6.771119 26 C 7.169455 7.705112 8.034735 8.338902 8.098538 27 C 8.358083 8.781976 8.976315 9.282924 9.144503 28 C 8.590098 8.895936 8.862579 9.090477 9.059078 29 C 7.693908 7.959073 7.776889 7.902407 7.901679 30 C 6.385714 6.755804 6.674149 6.776255 6.670651 31 C 9.946692 10.176251 10.057327 10.289217 10.331927 32 H 5.571636 6.224317 6.926060 6.563652 5.725629 33 H 5.521554 6.133470 6.029405 4.941110 3.929297 34 H 1.082038 2.111832 3.397737 3.856981 3.429581 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478729 4.387723 4.375366 3.699585 2.711159 37 H 5.577781 6.368255 7.177160 7.587424 7.136478 38 H 7.268669 7.894751 8.405311 8.762420 8.441839 39 H 9.242500 9.676336 9.941838 10.298906 10.152371 40 H 8.154085 8.316143 7.947324 7.997488 8.091967 41 H 5.794770 6.125686 5.889417 5.866659 5.780943 42 H 4.305706 5.247926 5.271400 4.269421 2.964862 43 H 4.680008 5.878805 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093612 4.721440 3.029356 2.508523 1.400482 27 C 7.279007 5.973964 4.410656 3.779734 2.421918 28 C 7.450538 6.309412 5.210182 4.270647 2.794868 29 C 6.490750 5.521080 4.950605 3.765182 2.421881 30 C 5.131189 4.136213 3.768395 2.486044 1.399935 31 C 8.828702 7.727473 6.621501 5.706019 4.230254 32 H 6.302773 7.324387 9.050048 9.460070 10.887573 33 H 5.009483 6.461459 8.796818 8.608590 9.784765 34 H 2.960623 3.076406 4.312608 4.685126 6.013821 35 H 4.893734 5.287783 6.708853 6.258288 6.924040 36 H 1.085133 2.128776 4.479196 3.910622 4.947729 37 H 4.931998 3.482963 1.080081 2.211013 2.943519 38 H 6.288637 4.840920 2.738262 2.738074 2.162428 39 H 8.220258 6.865739 5.072240 4.653622 3.404636 40 H 6.951531 6.156798 5.889985 4.632703 3.404676 41 H 4.481557 3.742407 4.034335 2.678142 2.147181 42 H 2.758271 4.153796 6.487363 6.216871 7.367784 43 H 3.078043 4.113088 6.091161 6.147141 7.433746 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918121 13.235191 13.610281 12.727641 11.354140 33 H 11.055603 12.180028 12.174861 11.039745 9.791879 34 H 6.984649 8.246253 8.652077 7.900060 6.573200 35 H 8.102932 8.923399 8.717390 7.641502 6.671405 36 H 6.251254 7.320114 7.320556 6.249414 4.962108 37 H 2.923496 4.253715 5.283558 5.303815 4.304213 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871190 3.392692 2.145006 1.083332 42 H 8.610086 9.730560 9.775258 8.706410 7.439639 43 H 8.502354 9.727585 10.008324 9.124574 7.809124 31 32 33 34 35 31 C 0.000000 32 H 15.019097 0.000000 33 H 13.463566 4.165985 0.000000 34 H 10.040062 5.510449 6.080524 0.000000 35 H 9.822284 7.950820 7.025790 4.190722 0.000000 36 H 8.638307 6.873441 4.873709 3.970077 5.143687 37 H 6.623483 9.745322 9.774918 5.015286 7.510496 38 H 4.583316 11.782591 11.261581 6.924066 8.544012 39 H 2.675138 14.051052 13.152249 9.050243 9.876281 40 H 2.676101 13.192916 11.226364 8.483430 7.734949 41 H 4.596810 10.721488 8.920093 6.136664 5.917801 42 H 11.083034 5.194896 2.573191 4.782274 6.256885 43 H 11.371382 4.811154 3.529804 4.757744 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589676 2.280463 0.000000 39 H 8.309998 4.707677 2.454497 0.000000 40 H 6.579921 6.321485 4.956013 4.302101 0.000000 41 H 4.182890 4.775456 4.295504 4.955130 2.476302 42 H 2.492784 7.493910 8.823878 10.686084 8.984359 43 H 3.219975 6.969502 8.507386 10.579528 9.580631 41 42 43 41 H 0.000000 42 H 6.645218 0.000000 43 H 7.209394 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251288 0.0642731 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1504918160 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1163660505 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000006 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3015. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2319 1651. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3015. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2653 2494. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001664 -0.000000313 0.000000090 2 9 -0.000000231 -0.000002610 -0.000000199 3 9 -0.000001387 0.000001071 -0.000000053 4 8 0.000001467 0.000000444 0.000000280 5 1 0.000001731 0.000000718 0.000000140 6 7 0.000000341 0.000001902 0.000000176 7 7 0.000001414 0.000001278 0.000000271 8 7 0.000000551 0.000001803 0.000000081 9 7 0.000000065 -0.000000006 0.000000114 10 7 -0.000001734 -0.000001415 -0.000000285 11 6 0.000001216 0.000001437 0.000000196 12 6 0.000000077 0.000002050 0.000000235 13 6 0.000000362 0.000001814 0.000000154 14 6 0.000000921 0.000001301 0.000000029 15 6 -0.000000455 -0.000000336 -0.000000018 16 6 0.000000170 -0.000000977 -0.000000042 17 6 -0.000000353 -0.000001521 -0.000000167 18 6 -0.000001606 -0.000001557 -0.000000230 19 6 -0.000001965 -0.000000428 -0.000000238 20 6 -0.000000955 0.000000268 -0.000000025 21 6 -0.000000170 0.000000601 0.000000146 22 6 0.000000537 0.000000104 0.000000060 23 6 0.000001417 -0.000000700 0.000000080 24 6 0.000000537 -0.000000354 -0.000000054 25 6 -0.000000004 -0.000000660 -0.000000049 26 6 0.000000581 -0.000000987 0.000000008 27 6 0.000000111 -0.000001155 -0.000000104 28 6 -0.000000885 -0.000001004 -0.000000129 29 6 -0.000001472 -0.000000756 -0.000000134 30 6 -0.000001000 -0.000000500 -0.000000153 31 6 -0.000001444 -0.000001255 -0.000000223 32 1 0.000001773 0.000001052 0.000000219 33 1 -0.000000677 0.000002504 0.000000095 34 1 0.000000915 -0.000001073 -0.000000018 35 1 -0.000001965 -0.000002058 -0.000000337 36 1 -0.000000536 0.000001204 -0.000000014 37 1 0.000002011 -0.000001078 0.000000096 38 1 0.000001350 -0.000001081 0.000000030 39 1 0.000000514 -0.000001433 -0.000000057 40 1 -0.000002214 -0.000000602 -0.000000237 41 1 -0.000001375 -0.000000265 -0.000000144 42 1 -0.000000297 0.000002193 0.000000140 43 1 0.000001003 0.000002380 0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002610 RMS 0.000001009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000040 Search for a local minimum. Step number 170 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -3.50D-11 DEPred=-1.51D-11 R= 2.32D+00 Trust test= 2.32D+00 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.65872224D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846806D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56015 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 -0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79507 -0.00000 0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 -0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54456 0.00000 0.00000 0.00000 0.00000 2.54456 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 0.00000 -0.00000 -0.00000 2.73732 R29 2.55281 0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86584 -0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 -0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 -0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94978 -0.00000 0.00000 0.00000 0.00000 1.94978 A9 2.00075 0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 -0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88917 -0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 -0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 -0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 -0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 -0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 -0.00000 0.00000 -0.00000 -0.00000 2.00703 A23 2.00702 -0.00000 0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A26 2.02757 0.00000 0.00000 0.00000 0.00000 2.02757 A27 2.16568 -0.00000 0.00000 -0.00000 -0.00000 2.16568 A28 1.94970 0.00000 0.00000 -0.00000 -0.00000 1.94970 A29 2.07594 0.00000 0.00000 0.00000 0.00000 2.07594 A30 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A31 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A32 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A33 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A34 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07580 A36 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A37 2.03575 0.00000 0.00000 -0.00000 -0.00000 2.03575 A38 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A39 2.16898 -0.00000 0.00000 -0.00000 -0.00000 2.16897 A40 2.12817 -0.00000 0.00000 0.00000 0.00000 2.12817 A41 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 A42 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A43 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A44 2.19278 0.00000 0.00000 0.00000 0.00000 2.19279 A45 2.02782 -0.00000 0.00000 -0.00000 -0.00000 2.02782 A46 2.13211 -0.00000 0.00000 0.00000 0.00000 2.13211 A47 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92843 A48 1.94508 -0.00000 0.00000 -0.00000 -0.00000 1.94508 A49 1.99223 0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19564 0.00000 0.00000 0.00000 0.00000 2.19564 A51 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A52 1.93193 0.00000 0.00000 0.00000 0.00000 1.93193 A53 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A54 2.24860 0.00000 0.00000 0.00000 0.00000 2.24860 A55 1.99686 0.00000 0.00000 -0.00000 -0.00000 1.99686 A56 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A57 2.20841 0.00000 0.00000 0.00000 0.00000 2.20841 A58 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A59 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 0.00000 0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A62 2.10217 -0.00000 0.00000 0.00000 0.00000 2.10217 A63 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A67 2.09649 -0.00000 0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A70 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A71 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A72 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A74 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A75 2.09622 0.00000 0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D2 3.13355 0.00000 0.00000 0.00001 0.00001 3.13356 D3 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D4 3.12251 -0.00000 0.00000 0.00000 0.00000 3.12252 D5 -0.85005 -0.00000 0.00000 -0.00001 -0.00001 -0.85006 D6 1.68447 -0.00000 0.00000 -0.00001 -0.00001 1.68446 D7 2.90724 -0.00000 0.00000 -0.00001 -0.00001 2.90723 D8 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D9 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D10 0.00716 -0.00000 0.00000 -0.00000 -0.00000 0.00716 D11 -3.13135 0.00000 0.00000 0.00000 0.00000 -3.13134 D12 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D13 3.11911 -0.00000 0.00000 -0.00000 -0.00000 3.11911 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13676 -0.00000 0.00000 -0.00000 -0.00000 -3.13676 D16 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D17 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13432 D18 -3.12112 0.00000 0.00000 0.00000 0.00000 -3.12111 D19 0.01753 0.00000 0.00000 0.00000 0.00000 0.01754 D20 -0.84123 -0.00000 0.00000 0.00000 0.00000 -0.84123 D21 -2.99319 -0.00000 0.00000 0.00000 0.00000 -2.99319 D22 1.21680 -0.00000 0.00000 0.00000 0.00000 1.21680 D23 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0.00000 -0.00000 -0.00000 2.44758 D42 -0.10265 -0.00000 0.00000 -0.00001 -0.00001 -0.10266 D43 0.07933 -0.00000 0.00000 0.00000 0.00000 0.07934 D44 2.67345 0.00000 0.00000 0.00000 0.00000 2.67346 D45 -2.39485 -0.00000 0.00000 0.00000 0.00000 -2.39485 D46 0.19927 0.00000 0.00000 0.00000 0.00000 0.19927 D47 -2.89189 0.00000 0.00000 -0.00000 -0.00000 -2.89189 D48 0.26651 0.00000 0.00000 -0.00000 -0.00000 0.26651 D49 -0.27040 -0.00000 0.00000 -0.00000 -0.00000 -0.27040 D50 2.88801 -0.00000 0.00000 -0.00000 -0.00000 2.88801 D51 2.28730 -0.00000 0.00000 -0.00000 -0.00000 2.28730 D52 -0.83748 -0.00000 0.00000 -0.00000 -0.00000 -0.83749 D53 0.05085 0.00000 0.00000 0.00000 0.00000 0.05085 D54 3.08344 0.00000 0.00000 0.00000 0.00000 3.08344 D55 -2.52205 0.00000 0.00000 0.00000 0.00000 -2.52205 D56 0.51054 -0.00000 0.00000 0.00000 0.00000 0.51054 D57 1.21008 -0.00000 0.00000 -0.00000 -0.00000 1.21008 D58 -2.04052 -0.00000 0.00000 -0.00000 -0.00000 -2.04052 D59 -0.22674 -0.00000 0.00000 0.00000 0.00000 -0.22674 D60 -2.56738 -0.00000 0.00000 -0.00000 -0.00000 -2.56739 D61 2.28238 -0.00000 0.00000 -0.00000 -0.00000 2.28238 D62 -0.05827 -0.00000 0.00000 -0.00000 -0.00000 -0.05827 D63 3.13134 0.00000 0.00000 0.00000 0.00000 3.13134 D64 -0.20466 -0.00000 0.00000 0.00000 0.00000 -0.20466 D65 -0.02725 0.00000 0.00000 0.00000 0.00000 -0.02725 D66 2.91993 0.00000 0.00000 0.00000 0.00000 2.91993 D67 -2.84012 -0.00000 0.00000 0.00000 0.00000 -2.84012 D68 0.47926 -0.00000 0.00000 0.00000 0.00000 0.47926 D69 0.49219 0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47161 0.00000 0.00000 0.00000 0.00000 -2.47161 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 0.00000 0.00000 -0.00000 -0.00000 2.69418 D73 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 D74 -0.25339 0.00000 0.00000 0.00000 0.00000 -0.25339 D75 -0.06647 -0.00000 0.00000 -0.00003 -0.00003 -0.06650 D76 3.05892 -0.00000 0.00000 -0.00002 -0.00002 3.05890 D77 1.26684 -0.00000 0.00000 -0.00003 -0.00003 1.26682 D78 -1.89095 -0.00000 0.00000 -0.00002 -0.00002 -1.89097 D79 -2.68233 -0.00000 0.00000 -0.00002 -0.00002 -2.68235 D80 0.44307 -0.00000 0.00000 -0.00002 -0.00002 0.44305 D81 0.00812 0.00000 0.00000 0.00000 0.00000 0.00812 D82 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D83 -3.12163 -0.00000 0.00000 -0.00000 -0.00000 -3.12163 D84 0.00999 -0.00000 0.00000 -0.00000 -0.00000 0.00998 D85 -2.95346 -0.00000 0.00000 -0.00002 -0.00002 -2.95348 D86 0.18853 -0.00000 0.00000 -0.00002 -0.00002 0.18851 D87 0.19852 -0.00000 0.00000 -0.00002 -0.00002 0.19850 D88 -2.94267 -0.00000 0.00000 -0.00002 -0.00002 -2.94269 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13238 D90 0.02164 -0.00000 0.00000 -0.00000 -0.00000 0.02163 D91 0.00881 0.00000 0.00000 -0.00000 -0.00000 0.00881 D92 -3.12036 -0.00000 0.00000 -0.00000 -0.00000 -3.12036 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12460 0.00000 0.00000 0.00000 0.00000 3.12460 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 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=-9.679104D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702840 5.253444 7.299973 2 9 0 -1.095080 8.018693 3.886581 3 9 0 3.921114 9.708297 4.018121 4 8 0 3.114612 5.637904 4.848989 5 1 0 3.291266 5.419319 3.912303 6 7 0 5.239028 7.464283 0.932089 7 7 0 4.373504 6.037482 2.444587 8 7 0 4.968093 7.082808 3.068166 9 7 0 2.058780 7.509281 8.470584 10 7 0 -0.511630 9.399489 15.388727 11 6 0 4.559918 6.315734 1.166709 12 6 0 5.473107 7.920361 2.151357 13 6 0 4.956312 7.167537 4.518574 14 6 0 3.554942 6.926159 5.049156 15 6 0 2.442617 8.032166 4.944371 16 6 0 1.083248 7.559929 4.602611 17 6 0 0.139075 8.436329 4.210702 18 6 0 0.379400 9.855936 4.369394 19 6 0 1.668154 10.259547 4.336063 20 6 0 2.682264 9.397529 4.456943 21 6 0 3.103851 7.548851 6.300876 22 6 0 2.322994 6.880697 7.361964 23 6 0 1.047543 5.474351 8.868854 24 6 0 1.335540 6.724883 9.341058 25 6 0 0.939868 7.282839 10.648897 26 6 0 0.403797 6.470895 11.656233 27 6 0 0.026616 7.010280 12.875412 28 6 0 0.187917 8.381321 13.106375 29 6 0 0.728979 9.202093 12.110915 30 6 0 1.100582 8.651691 10.894319 31 6 0 -0.198952 8.944583 14.368675 32 1 0 4.193121 5.666414 0.385233 33 1 0 5.989597 8.831755 2.412231 34 1 0 0.852074 6.506173 4.686059 35 1 0 -0.453385 10.488348 4.671751 36 1 0 3.744835 8.323877 6.708293 37 1 0 0.485826 4.683668 9.344111 38 1 0 0.287341 5.404434 11.498544 39 1 0 -0.386220 6.374536 13.650235 40 1 0 0.854504 10.263514 12.292099 41 1 0 1.520083 9.280991 10.118685 42 1 0 5.344791 8.140606 4.805524 43 1 0 5.602133 6.386969 4.928657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208282 0.000000 3 F 5.961292 5.294739 0.000000 4 O 2.854511 4.931115 4.231889 0.000000 5 H 3.745253 5.098768 4.336269 0.977940 0.000000 6 N 7.611990 7.011228 4.036842 4.815695 4.105768 7 N 5.596601 5.992492 4.019396 2.743287 1.925502 8 N 5.649482 6.189326 2.981908 2.948639 2.508289 9 N 2.566286 5.587434 5.303621 4.211032 5.163806 10 N 9.355292 11.599413 12.208000 11.763725 12.728396 11 C 6.848963 6.502059 4.477511 4.013421 3.154572 12 C 6.916329 6.794245 3.014997 4.248450 3.757203 13 C 4.688819 6.143552 2.788825 2.416777 2.489219 14 C 3.360720 4.916088 2.989549 1.376066 1.905918 15 C 3.717180 3.692479 2.419361 2.488607 2.934678 16 C 3.602712 2.338434 3.607020 2.807369 3.151837 17 C 4.703160 1.342615 3.994847 4.134297 4.373522 18 C 5.614510 2.404717 3.562152 5.050069 5.326487 19 C 5.817821 3.585934 2.341109 4.869797 5.122682 20 C 5.120111 4.061383 1.350515 3.804656 4.061240 21 C 2.868783 4.866272 3.246860 2.399960 3.205512 22 C 1.742523 5.005652 4.661609 2.913114 3.869539 23 C 1.714526 5.990622 7.050767 4.523144 5.441021 24 C 2.542847 6.110088 6.627187 4.952303 5.916142 25 C 3.989468 7.100100 7.664064 6.408920 7.374515 26 C 4.706028 8.062866 9.010718 7.374345 8.331371 27 C 6.081259 9.114504 10.044801 8.708766 9.670906 28 C 6.767045 9.315695 9.914332 9.180212 10.145697 29 C 6.299634 8.506897 8.714315 8.433876 9.385730 30 C 4.982983 7.370890 7.506925 7.048776 7.999742 31 C 8.198040 10.560995 11.166565 10.608405 11.573453 32 H 7.361093 6.764446 5.441386 4.592289 3.648921 33 H 7.420958 7.281994 2.761491 4.940042 4.601730 34 H 3.020874 2.591967 4.485392 2.428891 2.780216 35 H 6.241881 2.669731 4.491320 6.024021 6.347773 36 H 3.734620 5.610702 3.030630 3.326956 4.057060 37 H 2.446276 6.588345 8.087909 5.294072 6.157614 38 H 4.433332 8.166237 9.363988 7.229423 8.159341 39 H 6.778409 9.926463 11.065473 9.500546 10.452925 40 H 7.123327 8.915875 8.841441 9.050096 9.981232 41 H 4.919316 6.875434 6.569964 6.601841 7.521221 42 H 5.274637 6.506248 2.259318 3.352478 3.524232 43 H 4.702394 6.971450 3.832248 2.599078 2.703595 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181988 6.620935 6.150782 0.000000 10 N 15.678313 14.237921 13.681762 7.618437 0.000000 11 C 1.354770 1.321040 2.090585 7.811968 15.410903 12 C 1.322655 2.200078 1.340549 7.194390 14.602495 13 C 3.609829 2.432717 1.452929 4.912318 12.370943 14 C 4.480622 2.871162 2.438413 3.779511 11.382491 15 C 4.923497 3.735774 3.286253 3.585376 10.939914 16 C 5.545484 4.219087 4.204068 3.989417 11.057482 17 C 6.140334 5.177259 5.143619 4.763537 11.238298 18 C 6.414909 5.851354 5.517204 5.014665 11.064717 19 C 5.670246 5.359332 4.752772 4.981046 11.298342 20 C 4.764355 4.266120 3.537181 4.479233 11.388804 21 C 5.778409 4.332115 3.760720 2.408604 9.954175 22 C 7.084287 5.394089 5.047187 1.301525 8.877406 23 C 9.193510 7.256055 7.183720 2.306980 7.768299 24 C 9.300253 7.567236 7.257599 1.376982 6.865847 25 C 10.626950 8.980617 8.586856 2.459326 5.390087 26 C 11.805658 10.039963 9.744852 3.737054 4.831788 27 C 13.039108 11.342129 10.982056 4.876597 3.509242 28 C 13.212416 11.691298 11.193832 5.074557 2.595219 29 C 12.178945 10.804408 10.209446 4.229183 3.510288 30 C 10.852775 9.431017 8.869483 2.845652 4.833025 31 C 14.570682 13.097422 12.564477 6.476489 1.159833 32 H 2.150652 2.100279 3.131275 8.562972 16.160921 33 H 2.150385 3.228120 2.128975 7.341928 14.525072 34 H 5.852831 4.200516 4.460011 4.096950 11.170410 35 H 7.452088 6.933205 6.600123 5.442145 10.772306 36 H 6.027939 4.878730 4.035733 2.571385 9.727506 37 H 10.054197 8.034319 8.076762 3.349824 7.731188 38 H 11.849564 9.953473 9.787628 4.091078 5.633147 39 H 13.949273 12.179291 11.880678 5.839045 3.491192 40 H 12.494382 11.279015 10.588647 4.862103 3.493131 41 H 10.075939 8.806483 8.150498 2.478989 5.649357 42 H 3.933459 3.307650 2.068635 4.962773 12.160866 43 H 4.155119 2.793255 2.085096 5.134217 12.484648 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056598 3.614558 1.517768 0.000000 15 C 4.658308 4.122778 2.692128 1.572100 0.000000 16 C 5.043875 5.040776 3.893798 2.590432 1.479085 17 C 5.771192 5.740995 4.991031 3.827762 2.451106 18 C 6.345625 5.883196 5.310166 4.373756 2.813112 19 C 5.827587 4.972163 4.517280 3.896146 2.435377 20 C 4.883512 3.909803 3.185586 2.686997 1.469433 21 C 5.477260 4.792693 2.598772 1.469024 1.584592 22 C 6.610915 6.176936 3.886066 2.620847 2.680475 23 C 8.506923 8.407933 6.088538 4.794255 4.887761 24 C 8.796818 8.380956 6.046676 4.835978 4.718629 25 C 10.195683 9.652195 7.329801 6.190552 5.946542 26 C 11.283950 10.869293 8.494521 7.334197 7.186337 27 C 12.574854 12.062250 9.703782 8.585246 8.353605 28 C 12.881640 12.172022 9.897534 8.852860 8.474897 29 C 11.949176 11.105962 8.924876 7.939420 7.460874 30 C 10.585372 9.802714 7.597335 6.570181 6.130804 31 C 14.277591 13.508669 11.258736 10.247887 9.829949 32 H 1.080213 3.136533 4.463221 4.873029 5.426490 33 H 3.150503 1.079563 2.876452 4.063522 4.430818 34 H 5.115681 5.456976 4.160556 2.759297 2.219280 35 H 7.404677 6.933272 6.349494 5.375715 3.807096 36 H 5.950306 4.890338 2.756749 2.177707 2.211851 37 H 9.280720 9.331927 7.031405 5.735405 5.865081 38 H 11.217495 10.981437 8.580665 7.388334 7.382911 39 H 13.427813 12.997902 10.609370 9.477109 9.302801 40 H 12.372928 11.386681 9.318669 8.419651 7.841563 41 H 9.908139 8.997557 6.901855 5.948614 5.402236 42 H 4.145740 2.666378 1.086333 2.176649 2.907517 43 H 3.904298 3.175111 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639520 3.734480 4.059052 3.642746 2.644889 22 C 3.100380 4.137625 4.645974 4.582742 3.860397 23 C 4.748867 5.594373 6.315840 6.620381 6.126058 24 C 4.818074 5.539055 5.952742 6.136323 5.728113 25 C 6.054330 6.589550 6.809340 7.017341 6.771126 26 C 7.169466 7.705125 8.034744 8.338907 8.098541 27 C 8.358100 8.781997 8.976333 9.282934 9.144509 28 C 8.590128 8.895977 8.862617 9.090501 9.059090 29 C 7.693949 7.959130 7.776944 7.902442 7.901697 30 C 6.385753 6.755858 6.674201 6.776287 6.670667 31 C 9.946724 10.176296 10.057369 10.289243 10.331940 32 H 5.571623 6.224301 6.926046 6.563642 5.725621 33 H 5.521555 6.133471 6.029407 4.941113 3.929300 34 H 1.082038 2.111832 3.397737 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478729 4.387722 4.375363 3.699581 2.711155 37 H 5.577779 6.368249 7.177151 7.587416 7.136472 38 H 7.268668 7.894747 8.405304 8.762415 8.441837 39 H 9.242510 9.676348 9.941847 10.298910 10.152374 40 H 8.154135 8.316214 7.947395 7.997534 8.091990 41 H 5.794822 6.125757 5.889487 5.866704 5.780966 42 H 4.305707 5.247928 5.271402 4.269423 2.964863 43 H 4.680007 5.878804 6.294716 5.551957 4.220382 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864038 3.588689 2.539838 1.475911 0.000000 26 C 6.093614 4.721441 3.029355 2.508523 1.400482 27 C 7.279008 5.973965 4.410655 3.779734 2.421918 28 C 7.450536 6.309412 5.210183 4.270648 2.794868 29 C 6.490746 5.521078 4.950606 3.765182 2.421881 30 C 5.131185 4.136212 3.768397 2.486044 1.399935 31 C 8.828700 7.727473 6.621502 5.706020 4.230254 32 H 6.302771 7.324386 9.050049 9.460071 10.887575 33 H 5.009485 6.461460 8.796820 8.608589 9.784762 34 H 2.960627 3.076417 4.312614 4.685146 6.013847 35 H 4.893733 5.287785 6.708846 6.258302 6.924068 36 H 1.085133 2.128776 4.479197 3.910618 4.947723 37 H 4.931998 3.482963 1.080081 2.211014 2.943520 38 H 6.288641 4.840923 2.738260 2.738075 2.162429 39 H 8.220260 6.865740 5.072239 4.653622 3.404636 40 H 6.951525 6.156796 5.889987 4.632703 3.404676 41 H 4.481551 3.742404 4.034337 2.678142 2.147181 42 H 2.758273 4.153796 6.487365 6.216868 7.367776 43 H 3.078046 4.113089 6.091167 6.147137 7.433737 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918122 13.235193 13.610284 12.727645 11.354144 33 H 11.055605 12.180028 12.174855 11.039734 9.791870 34 H 6.984664 8.246273 8.652110 7.900103 6.573241 35 H 8.102943 8.923419 8.717437 7.641570 6.671467 36 H 6.251255 7.320113 7.320548 6.249399 4.962092 37 H 2.923494 4.253715 5.283561 5.303819 4.304216 38 H 1.084329 2.131311 3.384798 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871190 3.392692 2.145006 1.083332 42 H 8.610086 9.730556 9.775246 8.706390 7.439621 43 H 8.502354 9.727581 10.008309 9.124549 7.809101 31 32 33 34 35 31 C 0.000000 32 H 15.019100 0.000000 33 H 13.463559 4.165985 0.000000 34 H 10.040097 5.510435 6.080523 0.000000 35 H 9.822335 7.950806 7.025792 4.190722 0.000000 36 H 8.638298 6.873438 4.873709 3.970081 5.143684 37 H 6.623485 9.745324 9.774921 5.015288 7.510485 38 H 4.583316 11.782591 11.261587 6.924068 8.544002 39 H 2.675138 14.051053 13.152250 9.050257 9.876291 40 H 2.676101 13.192920 11.226348 8.483481 7.735038 41 H 4.596810 10.721492 8.920079 6.136716 5.917886 42 H 11.083020 5.194896 2.573191 4.782275 6.256887 43 H 11.371364 4.811156 3.529802 4.757743 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589683 2.280457 0.000000 39 H 8.310000 4.707675 2.454497 0.000000 40 H 6.579901 6.321490 4.956013 4.302101 0.000000 41 H 4.182866 4.775461 4.295505 4.955130 2.476302 42 H 2.492785 7.493913 8.823886 10.686085 8.984332 43 H 3.219980 6.969510 8.507397 10.579529 9.580598 41 42 43 41 H 0.000000 42 H 6.645191 0.000000 43 H 7.209361 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251282 0.0642729 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1501691689 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1160434091 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000006 -0.000010 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 1806 1313. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3199. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2234 212. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001758 -0.000000354 0.000000170 2 9 -0.000000038 -0.000002534 -0.000000152 3 9 -0.000001537 0.000001037 -0.000000017 4 8 0.000001523 0.000000495 0.000000139 5 1 0.000001728 0.000000652 0.000000251 6 7 0.000000403 0.000001855 0.000000160 7 7 0.000001381 0.000001395 0.000000194 8 7 0.000000628 0.000001713 0.000000203 9 7 -0.000000187 0.000000090 0.000000033 10 7 -0.000001800 -0.000001435 -0.000000346 11 6 0.000001215 0.000001346 0.000000223 12 6 -0.000000049 0.000002167 0.000000166 13 6 0.000000490 0.000001909 0.000000118 14 6 0.000000605 0.000000841 0.000000109 15 6 -0.000000081 0.000000293 -0.000000045 16 6 0.000000120 -0.000000967 -0.000000083 17 6 -0.000000751 -0.000001701 -0.000000190 18 6 -0.000001417 -0.000001433 -0.000000232 19 6 -0.000001590 -0.000000702 -0.000000150 20 6 -0.000001305 0.000000384 -0.000000212 21 6 0.000000116 0.000000659 0.000000046 22 6 0.000000492 0.000000095 0.000000011 23 6 0.000001470 -0.000000641 0.000000116 24 6 0.000000491 -0.000000511 0.000000042 25 6 0.000000052 -0.000000654 -0.000000049 26 6 0.000000646 -0.000000971 -0.000000063 27 6 0.000000150 -0.000001422 -0.000000091 28 6 -0.000000890 -0.000001117 -0.000000289 29 6 -0.000001446 -0.000000572 -0.000000428 30 6 -0.000001026 -0.000000563 -0.000000153 31 6 -0.000001464 -0.000001073 0.000000182 32 1 0.000001728 0.000001069 0.000000230 33 1 -0.000000641 0.000002513 0.000000127 34 1 0.000000894 -0.000001184 0.000000019 35 1 -0.000002066 -0.000002046 -0.000000308 36 1 -0.000000519 0.000001143 0.000000046 37 1 0.000002035 -0.000001050 0.000000096 38 1 0.000001447 -0.000001065 0.000000095 39 1 0.000000592 -0.000001435 0.000000005 40 1 -0.000002337 -0.000000562 -0.000000245 41 1 -0.000001490 -0.000000257 -0.000000139 42 1 -0.000000281 0.000002195 0.000000140 43 1 0.000000952 0.000002398 0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002534 RMS 0.000001016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000469 RMS 0.000000121 Search for a local minimum. Step number 171 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= -2.36D-11 DEPred=-9.68D-12 R= 2.44D+00 Trust test= 2.44D+00 RLast= 7.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-3.76345692D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.18251 0.81749 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 -0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60039 0.00000 -0.00000 0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56015 R8 2.49946 0.00000 -0.00000 0.00000 -0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 -0.00000 0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 -0.00000 0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 -0.00000 0.00000 -0.00000 2.04131 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 -0.00000 0.00000 2.86817 R19 2.05287 -0.00000 -0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 -0.00000 0.00000 2.97084 R22 2.77605 0.00000 -0.00000 0.00000 -0.00000 2.77605 R23 2.79506 0.00000 0.00000 -0.00000 0.00000 2.79507 R24 2.77683 -0.00000 -0.00000 0.00000 -0.00000 2.77683 R25 2.99444 -0.00000 -0.00000 0.00000 -0.00000 2.99444 R26 2.54456 0.00000 -0.00000 0.00000 0.00000 2.54456 R27 2.04476 0.00000 0.00000 -0.00000 0.00000 2.04476 R28 2.73732 0.00000 0.00000 -0.00000 0.00000 2.73732 R29 2.55281 -0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 0.00000 0.00000 -0.00000 0.00000 2.05702 R31 2.52553 -0.00000 -0.00000 0.00000 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0.00088 0.00000 0.00000 -0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 -0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 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=-6.076839D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702864 5.253433 7.299981 2 9 0 -1.095080 8.018720 3.886617 3 9 0 3.921126 9.708292 4.018122 4 8 0 3.114607 5.637902 4.848983 5 1 0 3.291257 5.419319 3.912296 6 7 0 5.239015 7.464280 0.932079 7 7 0 4.373493 6.037478 2.444578 8 7 0 4.968088 7.082801 3.068156 9 7 0 2.058785 7.509278 8.470583 10 7 0 -0.511668 9.399497 15.388707 11 6 0 4.559902 6.315732 1.166700 12 6 0 5.473100 7.920354 2.151347 13 6 0 4.956314 7.167527 4.518565 14 6 0 3.554945 6.926154 5.049153 15 6 0 2.442626 8.032168 4.944379 16 6 0 1.083251 7.559941 4.602628 17 6 0 0.139081 8.436348 4.210729 18 6 0 0.379416 9.855953 4.369424 19 6 0 1.668172 10.259556 4.336083 20 6 0 2.682278 9.397531 4.456953 21 6 0 3.103865 7.548843 6.300878 22 6 0 2.323007 6.880690 7.361966 23 6 0 1.047563 5.474342 8.868859 24 6 0 1.335549 6.724879 9.341058 25 6 0 0.939869 7.282837 10.648893 26 6 0 0.403820 6.470890 11.656239 27 6 0 0.026630 7.010278 12.875414 28 6 0 0.187898 8.381324 13.106363 29 6 0 0.728938 9.202100 12.110894 30 6 0 1.100552 8.651695 10.894302 31 6 0 -0.198981 8.944589 14.368658 32 1 0 4.193100 5.666415 0.385223 33 1 0 5.989594 8.831746 2.412221 34 1 0 0.852072 6.506186 4.686076 35 1 0 -0.453363 10.488370 4.671789 36 1 0 3.744857 8.323863 6.708294 37 1 0 0.485850 4.683658 9.344118 38 1 0 0.287390 5.404424 11.498560 39 1 0 -0.386189 6.374531 13.650243 40 1 0 0.854439 10.263525 12.292067 41 1 0 1.520036 9.280998 10.118661 42 1 0 5.344799 8.140593 4.805515 43 1 0 5.602133 6.386954 4.928643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208297 0.000000 3 F 5.961297 5.294740 0.000000 4 O 2.854510 4.931116 4.231889 0.000000 5 H 3.745253 5.098774 4.336269 0.977940 0.000000 6 N 7.611989 7.011238 4.036841 4.815693 4.105767 7 N 5.596600 5.992502 4.019397 2.743286 1.925501 8 N 5.649479 6.189332 2.981907 2.948638 2.508287 9 N 2.566286 5.587409 5.303620 4.211032 5.163806 10 N 9.355292 11.599352 12.207998 11.763726 12.728396 11 C 6.848962 6.502072 4.477511 4.013420 3.154571 12 C 6.916327 6.794249 3.014995 4.248449 3.757201 13 C 4.688813 6.143554 2.788825 2.416777 2.489218 14 C 3.360718 4.916088 2.989550 1.376066 1.905919 15 C 3.717187 3.692479 2.419361 2.488608 2.934681 16 C 3.602723 2.338434 3.607020 2.807370 3.151842 17 C 4.703174 1.342615 3.994847 4.134298 4.373527 18 C 5.614523 2.404717 3.562152 5.050069 5.326491 19 C 5.817831 3.585934 2.341109 4.869797 5.122685 20 C 5.120118 4.061383 1.350515 3.804656 4.061241 21 C 2.868783 4.866270 3.246862 2.399961 3.205513 22 C 1.742523 5.005645 4.661610 2.913114 3.869539 23 C 1.714526 5.990618 7.050770 4.523143 5.441021 24 C 2.542847 6.110066 6.627188 4.952303 5.916142 25 C 3.989468 7.100065 7.664063 6.408920 7.374515 26 C 4.706028 8.062846 9.010718 7.374345 8.331371 27 C 6.081259 9.114475 10.044800 8.708766 9.670906 28 C 6.767044 9.315643 9.914331 9.180213 10.145697 29 C 6.299634 8.506830 8.714313 8.433877 9.385729 30 C 4.982982 7.370828 7.506923 7.048777 7.999741 31 C 8.198039 10.560938 11.166563 10.608405 11.573453 32 H 7.361094 6.764462 5.441387 4.592288 3.648920 33 H 7.420955 7.281995 2.761487 4.940040 4.601729 34 H 3.020884 2.591967 4.485392 2.428892 2.780223 35 H 6.241896 2.669731 4.491320 6.024022 6.347778 36 H 3.734617 5.610700 3.030634 3.326957 4.057060 37 H 2.446276 6.588346 8.087912 5.294071 6.157613 38 H 4.433332 8.166238 9.363988 7.229422 8.159341 39 H 6.778409 9.926443 11.065473 9.500546 10.452926 40 H 7.123326 8.915793 8.841438 9.050097 9.981231 41 H 4.919315 6.875357 6.569962 6.601841 7.521220 42 H 5.274632 6.506248 2.259317 3.352478 3.524231 43 H 4.702383 6.971451 3.832247 2.599079 2.703595 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181988 6.620937 6.150784 0.000000 10 N 15.678313 14.237923 13.681768 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811968 15.410902 12 C 1.322655 2.200078 1.340549 7.194391 14.602500 13 C 3.609829 2.432717 1.452929 4.912323 12.370954 14 C 4.480622 2.871163 2.438414 3.779512 11.382493 15 C 4.923499 3.735779 3.286255 3.585368 10.939900 16 C 5.545489 4.219095 4.204072 3.989400 11.057451 17 C 6.140341 5.177268 5.143624 4.763515 11.238253 18 C 6.414915 5.851362 5.517208 5.014646 11.064673 19 C 5.670250 5.359337 4.752774 4.981034 11.298314 20 C 4.764358 4.266124 3.537183 4.479226 11.388790 21 C 5.778410 4.332116 3.760720 2.408605 9.954176 22 C 7.084287 5.394090 5.047188 1.301525 8.877406 23 C 9.193509 7.256054 7.183718 2.306980 7.768298 24 C 9.300252 7.567236 7.257599 1.376982 6.865846 25 C 10.626950 8.980617 8.586859 2.459326 5.390087 26 C 11.805657 10.039962 9.744852 3.737052 4.831788 27 C 13.039108 11.342129 10.982057 4.876596 3.509242 28 C 13.212416 11.691299 11.193836 5.074558 2.595220 29 C 12.178946 10.804410 10.209453 4.229185 3.510289 30 C 10.852775 9.431019 8.869489 2.845654 4.833025 31 C 14.570682 13.097424 12.564482 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562971 16.160917 33 H 2.150385 3.228120 2.128975 7.341929 14.525079 34 H 5.852837 4.200525 4.460015 4.096931 11.170378 35 H 7.452094 6.933213 6.600126 5.442124 10.772250 36 H 6.027940 4.878731 4.035733 2.571390 9.727515 37 H 10.054196 8.034318 8.076760 3.349824 7.731186 38 H 11.849562 9.953471 9.787624 4.091075 5.633147 39 H 13.949272 12.179291 11.880677 5.839044 3.491192 40 H 12.494383 11.279019 10.588657 4.862106 3.493132 41 H 10.075940 8.806486 8.150506 2.478992 5.649358 42 H 3.933459 3.307650 2.068635 4.962778 12.160880 43 H 4.155119 2.793254 2.085096 5.134225 12.484667 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056599 3.614558 1.517768 0.000000 15 C 4.658312 4.122779 2.692127 1.572100 0.000000 16 C 5.043883 5.040779 3.893799 2.590432 1.479085 17 C 5.771203 5.740998 4.991032 3.827763 2.451106 18 C 6.345634 5.883198 5.310167 4.373756 2.813112 19 C 5.827593 4.972164 4.517280 3.896146 2.435377 20 C 4.883516 3.909803 3.185585 2.686997 1.469433 21 C 5.477262 4.792692 2.598771 1.469024 1.584592 22 C 6.610915 6.176935 3.886066 2.620847 2.680473 23 C 8.506922 8.407932 6.088536 4.794254 4.887762 24 C 8.796817 8.380957 6.046678 4.835978 4.718624 25 C 10.195682 9.652197 7.329806 6.190552 5.946533 26 C 11.283949 10.869292 8.494521 7.334196 7.186333 27 C 12.574853 12.062250 9.703785 8.585245 8.353598 28 C 12.881639 12.172026 9.897543 8.852861 8.474885 29 C 11.949175 11.105967 8.924890 7.939423 7.460858 30 C 10.585371 9.802719 7.597348 6.570183 6.130788 31 C 14.277590 13.508673 11.258746 10.247889 9.829936 32 H 1.080213 3.136533 4.463221 4.873030 5.426495 33 H 3.150503 1.079563 2.876452 4.063522 4.430816 34 H 5.115690 5.456979 4.160557 2.759297 2.219280 35 H 7.404686 6.933274 6.349494 5.375715 3.807096 36 H 5.950308 4.890339 2.756748 2.177707 2.211852 37 H 9.280719 9.331925 7.031403 5.735404 5.865083 38 H 11.217494 10.981433 8.580660 7.388330 7.382911 39 H 13.427812 12.997902 10.609370 9.477108 9.302797 40 H 12.372927 11.386689 9.318687 8.419655 7.841544 41 H 9.908138 8.997564 6.901873 5.948618 5.402216 42 H 4.145740 2.666378 1.086333 2.176649 2.907516 43 H 3.904297 3.175112 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639519 3.734479 4.059051 3.642746 2.644890 22 C 3.100374 4.137620 4.645971 4.582740 3.860397 23 C 4.748865 5.594372 6.315841 6.620384 6.126061 24 C 4.818060 5.539038 5.952728 6.136315 5.728109 25 C 6.054310 6.589523 6.809315 7.017325 6.771119 26 C 7.169455 7.705110 8.034732 8.338900 8.098537 27 C 8.358084 8.781975 8.976313 9.282922 9.144502 28 C 8.590101 8.895938 8.862579 9.090477 9.059078 29 C 7.693912 7.959078 7.776892 7.902408 7.901680 30 C 6.385718 6.755809 6.674153 6.776256 6.670652 31 C 9.946694 10.176253 10.057327 10.289216 10.331927 32 H 5.571633 6.224314 6.926057 6.563650 5.725626 33 H 5.521555 6.133471 6.029406 4.941111 3.929298 34 H 1.082038 2.111832 3.397737 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478728 4.387722 4.375363 3.699583 2.711157 37 H 5.577779 6.368251 7.177155 7.587420 7.136476 38 H 7.268667 7.894747 8.405306 8.762416 8.441838 39 H 9.242499 9.676333 9.941834 10.298903 10.152369 40 H 8.154091 8.316149 7.947329 7.997491 8.091968 41 H 5.794777 6.125694 5.889424 5.866662 5.780945 42 H 4.305707 5.247927 5.271400 4.269421 2.964862 43 H 4.680008 5.878805 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093612 4.721440 3.029356 2.508523 1.400482 27 C 7.279007 5.973964 4.410655 3.779734 2.421918 28 C 7.450537 6.309412 5.210183 4.270647 2.794868 29 C 6.490749 5.521079 4.950605 3.765181 2.421881 30 C 5.131188 4.136213 3.768395 2.486044 1.399935 31 C 8.828702 7.727473 6.621501 5.706020 4.230254 32 H 6.302772 7.324387 9.050048 9.460070 10.887573 33 H 5.009483 6.461459 8.796818 8.608589 9.784765 34 H 2.960624 3.076409 4.312609 4.685130 6.013825 35 H 4.893733 5.287781 6.708848 6.258286 6.924039 36 H 1.085133 2.128776 4.479196 3.910621 4.947728 37 H 4.931998 3.482963 1.080081 2.211014 2.943519 38 H 6.288638 4.840920 2.738262 2.738074 2.162428 39 H 8.220259 6.865739 5.072240 4.653622 3.404636 40 H 6.951529 6.156798 5.889985 4.632703 3.404676 41 H 4.481556 3.742407 4.034335 2.678142 2.147181 42 H 2.758272 4.153796 6.487364 6.216871 7.367783 43 H 3.078044 4.113089 6.091163 6.147141 7.433746 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918121 13.235191 13.610281 12.727640 11.354140 33 H 11.055604 12.180028 12.174860 11.039743 9.791877 34 H 6.984650 8.246255 8.652080 7.900066 6.573205 35 H 8.102928 8.923395 8.717390 7.641506 6.671409 36 H 6.251255 7.320115 7.320555 6.249412 4.962105 37 H 2.923496 4.253715 5.283559 5.303815 4.304213 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871190 3.392692 2.145006 1.083332 42 H 8.610087 9.730560 9.775257 8.706407 7.439637 43 H 8.502355 9.727586 10.008324 9.124571 7.809122 31 32 33 34 35 31 C 0.000000 32 H 15.019096 0.000000 33 H 13.463565 4.165985 0.000000 34 H 10.040066 5.510446 6.080524 0.000000 35 H 9.822283 7.950818 7.025791 4.190722 0.000000 36 H 8.638306 6.873440 4.873709 3.970078 5.143684 37 H 6.623483 9.745323 9.774919 5.015285 7.510490 38 H 4.583316 11.782591 11.261582 6.924066 8.544005 39 H 2.675138 14.051052 13.152249 9.050244 9.876276 40 H 2.676101 13.192915 11.226360 8.483437 7.734956 41 H 4.596810 10.721487 8.920090 6.136671 5.917809 42 H 11.083033 5.194896 2.573191 4.782274 6.256885 43 H 11.371381 4.811155 3.529803 4.757745 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589677 2.280462 0.000000 39 H 8.309999 4.707676 2.454497 0.000000 40 H 6.579918 6.321486 4.956013 4.302101 0.000000 41 H 4.182886 4.775457 4.295504 4.955130 2.476302 42 H 2.492784 7.493911 8.823880 10.686085 8.984355 43 H 3.219977 6.969505 8.507389 10.579531 9.580627 41 42 43 41 H 0.000000 42 H 6.645213 0.000000 43 H 7.209389 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251289 0.0642731 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1505671660 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1164413974 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000003 0.000007 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2897 953. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2504 1732. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 4 cycles NFock= 4 Conv=0.49D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001702 -0.000000274 0.000000097 2 9 -0.000000213 -0.000002600 -0.000000227 3 9 -0.000001371 0.000001113 -0.000000052 4 8 0.000001507 0.000000505 0.000000232 5 1 0.000001739 0.000000662 0.000000175 6 7 0.000000380 0.000001838 0.000000233 7 7 0.000001352 0.000001304 0.000000212 8 7 0.000000614 0.000001808 0.000000189 9 7 0.000000010 -0.000000019 -0.000000005 10 7 -0.000001757 -0.000001418 -0.000000282 11 6 0.000001261 0.000001395 0.000000132 12 6 0.000000005 0.000002143 0.000000127 13 6 0.000000400 0.000001844 0.000000196 14 6 0.000000737 0.000001141 0.000000130 15 6 -0.000000376 -0.000000158 -0.000000013 16 6 0.000000157 -0.000000923 -0.000000081 17 6 -0.000000334 -0.000001600 -0.000000107 18 6 -0.000001566 -0.000001524 -0.000000243 19 6 -0.000001911 -0.000000465 -0.000000221 20 6 -0.000001121 0.000000186 -0.000000035 21 6 -0.000000033 0.000000626 0.000000046 22 6 0.000000528 0.000000154 0.000000058 23 6 0.000001386 -0.000000720 0.000000092 24 6 0.000000551 -0.000000388 -0.000000009 25 6 0.000000013 -0.000000672 -0.000000033 26 6 0.000000537 -0.000000978 0.000000002 27 6 0.000000097 -0.000001231 -0.000000106 28 6 -0.000000887 -0.000001040 -0.000000177 29 6 -0.000001428 -0.000000712 -0.000000207 30 6 -0.000000969 -0.000000486 -0.000000118 31 6 -0.000001420 -0.000001216 -0.000000147 32 1 0.000001747 0.000001063 0.000000241 33 1 -0.000000664 0.000002488 0.000000114 34 1 0.000000914 -0.000001069 -0.000000002 35 1 -0.000001984 -0.000002069 -0.000000341 36 1 -0.000000545 0.000001151 0.000000010 37 1 0.000002002 -0.000001077 0.000000107 38 1 0.000001352 -0.000001070 0.000000040 39 1 0.000000521 -0.000001425 -0.000000053 40 1 -0.000002227 -0.000000604 -0.000000232 41 1 -0.000001399 -0.000000271 -0.000000131 42 1 -0.000000283 0.000002190 0.000000134 43 1 0.000000974 0.000002396 0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002600 RMS 0.000001007 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 0.000000029 Search for a local minimum. Step number 172 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= 2.96D-11 DEPred=-6.08D-11 R=-4.86D-01 Trust test=-4.86D-01 RLast= 5.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-1.84902465D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80637 0.19363 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 -0.00000 0.00000 -0.00000 2.55210 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56015 -0.00000 -0.00000 -0.00000 -0.00000 2.56015 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 -0.00000 0.00000 0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 -0.00000 0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 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0.00000 -0.00000 0.02164 D91 0.00881 0.00000 -0.00000 0.00000 -0.00000 0.00881 D92 -3.12036 -0.00000 -0.00000 0.00000 -0.00000 -3.12036 D93 3.13435 0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D99 3.12460 -0.00000 0.00000 -0.00000 0.00000 3.12460 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 0.00000 -0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 0.00000 -0.00000 0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 0.00000 0.00000 0.00088 D110 3.14142 0.00000 -0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 0.00000 0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-2.572085D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702860 5.253435 7.299980 2 9 0 -1.095079 8.018715 3.886608 3 9 0 3.921124 9.708293 4.018122 4 8 0 3.114607 5.637903 4.848985 5 1 0 3.291258 5.419319 3.912298 6 7 0 5.239017 7.464281 0.932081 7 7 0 4.373492 6.037481 2.444579 8 7 0 4.968089 7.082802 3.068158 9 7 0 2.058784 7.509279 8.470583 10 7 0 -0.511662 9.399495 15.388711 11 6 0 4.559903 6.315734 1.166701 12 6 0 5.473103 7.920355 2.151350 13 6 0 4.956313 7.167528 4.518567 14 6 0 3.554944 6.926155 5.049154 15 6 0 2.442624 8.032168 4.944378 16 6 0 1.083251 7.559938 4.602624 17 6 0 0.139081 8.436344 4.210722 18 6 0 0.379414 9.855950 4.369416 19 6 0 1.668169 10.259555 4.336078 20 6 0 2.682276 9.397531 4.456951 21 6 0 3.103862 7.548845 6.300878 22 6 0 2.323005 6.880692 7.361966 23 6 0 1.047560 5.474344 8.868859 24 6 0 1.335548 6.724880 9.341059 25 6 0 0.939869 7.282837 10.648895 26 6 0 0.403817 6.470891 11.656238 27 6 0 0.026628 7.010278 12.875414 28 6 0 0.187901 8.381323 13.106365 29 6 0 0.728945 9.202099 12.110898 30 6 0 1.100556 8.651695 10.894306 31 6 0 -0.198976 8.944588 14.368662 32 1 0 4.193100 5.666418 0.385225 33 1 0 5.989598 8.831746 2.412224 34 1 0 0.852072 6.506184 4.686073 35 1 0 -0.453366 10.488366 4.671778 36 1 0 3.744852 8.323866 6.708294 37 1 0 0.485847 4.683659 9.344118 38 1 0 0.287383 5.404425 11.498558 39 1 0 -0.386193 6.374531 13.650243 40 1 0 0.854449 10.263523 12.292073 41 1 0 1.520043 9.280997 10.118666 42 1 0 5.344798 8.140595 4.805517 43 1 0 5.602132 6.386956 4.928645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208296 0.000000 3 F 5.961295 5.294740 0.000000 4 O 2.854509 4.931115 4.231888 0.000000 5 H 3.745252 5.098771 4.336269 0.977940 0.000000 6 N 7.611990 7.011234 4.036841 4.815694 4.105768 7 N 5.596599 5.992496 4.019395 2.743286 1.925501 8 N 5.649479 6.189329 2.981907 2.948639 2.508288 9 N 2.566286 5.587415 5.303620 4.211032 5.163806 10 N 9.355292 11.599366 12.207999 11.763726 12.728396 11 C 6.848962 6.502065 4.477510 4.013421 3.154571 12 C 6.916327 6.794249 3.014996 4.248450 3.757202 13 C 4.688813 6.143553 2.788825 2.416777 2.489218 14 C 3.360718 4.916088 2.989550 1.376066 1.905919 15 C 3.717186 3.692479 2.419361 2.488608 2.934680 16 C 3.602722 2.338434 3.607020 2.807370 3.151840 17 C 4.703173 1.342615 3.994847 4.134297 4.373525 18 C 5.614522 2.404717 3.562152 5.050069 5.326489 19 C 5.817831 3.585934 2.341109 4.869797 5.122683 20 C 5.120117 4.061383 1.350515 3.804656 4.061240 21 C 2.868783 4.866270 3.246861 2.399960 3.205513 22 C 1.742523 5.005647 4.661610 2.913114 3.869539 23 C 1.714526 5.990622 7.050769 4.523143 5.441020 24 C 2.542847 6.110073 6.627188 4.952303 5.916142 25 C 3.989468 7.100074 7.664063 6.408920 7.374514 26 C 4.706028 8.062853 9.010718 7.374344 8.331370 27 C 6.081259 9.114483 10.044800 8.708766 9.670905 28 C 6.767044 9.315656 9.914331 9.180212 10.145697 29 C 6.299634 8.506845 8.714314 8.433876 9.385729 30 C 4.982982 7.370841 7.506924 7.048777 7.999741 31 C 8.198039 10.560951 11.166564 10.608405 11.573452 32 H 7.361093 6.764453 5.441384 4.592288 3.648921 33 H 7.420956 7.281997 2.761490 4.940041 4.601730 34 H 3.020883 2.591967 4.485392 2.428892 2.780221 35 H 6.241896 2.669731 4.491319 6.024022 6.347776 36 H 3.734617 5.610701 3.030633 3.326956 4.057060 37 H 2.446276 6.588349 8.087911 5.294071 6.157613 38 H 4.433332 8.166241 9.363988 7.229422 8.159340 39 H 6.778409 9.926450 11.065473 9.500546 10.452925 40 H 7.123326 8.915810 8.841439 9.050096 9.981231 41 H 4.919315 6.875373 6.569962 6.601841 7.521220 42 H 5.274632 6.506248 2.259318 3.352478 3.524232 43 H 4.702384 6.971450 3.832247 2.599078 2.703595 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181988 6.620936 6.150783 0.000000 10 N 15.678314 14.237922 13.681767 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410902 12 C 1.322655 2.200078 1.340549 7.194392 14.602500 13 C 3.609829 2.432717 1.452929 4.912322 12.370953 14 C 4.480622 2.871162 2.438413 3.779512 11.382493 15 C 4.923498 3.735776 3.286254 3.585369 10.939904 16 C 5.545488 4.219090 4.204071 3.989403 11.057458 17 C 6.140338 5.177263 5.143622 4.763520 11.238263 18 C 6.414912 5.851356 5.517206 5.014651 11.064684 19 C 5.670248 5.359333 4.752773 4.981037 11.298321 20 C 4.764357 4.266121 3.537182 4.479228 11.388793 21 C 5.778410 4.332115 3.760720 2.408604 9.954177 22 C 7.084287 5.394089 5.047187 1.301525 8.877406 23 C 9.193509 7.256054 7.183718 2.306980 7.768298 24 C 9.300253 7.567236 7.257599 1.376982 6.865847 25 C 10.626950 8.980616 8.586858 2.459327 5.390087 26 C 11.805657 10.039962 9.744852 3.737053 4.831788 27 C 13.039108 11.342128 10.982056 4.876597 3.509242 28 C 13.212416 11.691298 11.193835 5.074558 2.595220 29 C 12.178946 10.804409 10.209452 4.229185 3.510289 30 C 10.852775 9.431018 8.869488 2.845654 4.833025 31 C 14.570683 13.097423 12.564481 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562970 16.160917 33 H 2.150385 3.228120 2.128975 7.341930 14.525080 34 H 5.852836 4.200521 4.460014 4.096935 11.170384 35 H 7.452091 6.933207 6.600124 5.442130 10.772265 36 H 6.027940 4.878730 4.035733 2.571389 9.727514 37 H 10.054196 8.034317 8.076760 3.349824 7.731186 38 H 11.849562 9.953471 9.787625 4.091076 5.633147 39 H 13.949272 12.179290 11.880677 5.839044 3.491192 40 H 12.494384 11.279017 10.588656 4.862105 3.493132 41 H 10.075940 8.806484 8.150505 2.478992 5.649358 42 H 3.933459 3.307650 2.068635 4.962777 12.160878 43 H 4.155118 2.793255 2.085096 5.134223 12.484664 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056599 3.614559 1.517768 0.000000 15 C 4.658310 4.122779 2.692128 1.572100 0.000000 16 C 5.043879 5.040779 3.893798 2.590432 1.479085 17 C 5.771197 5.740998 4.991031 3.827762 2.451106 18 C 6.345628 5.883198 5.310166 4.373756 2.813112 19 C 5.827589 4.972164 4.517280 3.896146 2.435377 20 C 4.883513 3.909803 3.185585 2.686997 1.469433 21 C 5.477261 4.792693 2.598771 1.469024 1.584592 22 C 6.610914 6.176936 3.886066 2.620847 2.680474 23 C 8.506922 8.407932 6.088536 4.794254 4.887762 24 C 8.796817 8.380957 6.046678 4.835978 4.718625 25 C 10.195681 9.652197 7.329805 6.190552 5.946535 26 C 11.283949 10.869292 8.494521 7.334196 7.186334 27 C 12.574853 12.062250 9.703784 8.585245 8.353600 28 C 12.881639 12.172026 9.897542 8.852861 8.474888 29 C 11.949175 11.105967 8.924888 7.939422 7.460861 30 C 10.585371 9.802719 7.597346 6.570183 6.130792 31 C 14.277590 13.508673 11.258745 10.247889 9.829939 32 H 1.080213 3.136533 4.463221 4.873029 5.426492 33 H 3.150503 1.079563 2.876452 4.063523 4.430819 34 H 5.115687 5.456980 4.160557 2.759297 2.219280 35 H 7.404680 6.933274 6.349494 5.375715 3.807096 36 H 5.950307 4.890339 2.756748 2.177707 2.211852 37 H 9.280719 9.331926 7.031403 5.735404 5.865083 38 H 11.217494 10.981434 8.580660 7.388331 7.382911 39 H 13.427812 12.997902 10.609370 9.477108 9.302798 40 H 12.372927 11.386688 9.318684 8.419654 7.841548 41 H 9.908138 8.997564 6.901870 5.948618 5.402220 42 H 4.145740 2.666378 1.086333 2.176649 2.907517 43 H 3.904298 3.175111 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639519 3.734480 4.059052 3.642747 2.644890 22 C 3.100376 4.137622 4.645973 4.582742 3.860397 23 C 4.748867 5.594374 6.315844 6.620385 6.126061 24 C 4.818064 5.539043 5.952733 6.136318 5.728110 25 C 6.054315 6.589530 6.809323 7.017330 6.771121 26 C 7.169458 7.705115 8.034737 8.338903 8.098539 27 C 8.358088 8.781982 8.976320 9.282927 9.144505 28 C 8.590107 8.895947 8.862589 9.090483 9.059081 29 C 7.693920 7.959089 7.776904 7.902417 7.901683 30 C 6.385725 6.755820 6.674164 6.776264 6.670655 31 C 9.946701 10.176263 10.057338 10.289223 10.331930 32 H 5.571628 6.224307 6.926049 6.563644 5.725622 33 H 5.521557 6.133473 6.029408 4.941113 3.929301 34 H 1.082038 2.111832 3.397736 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478729 4.387722 4.375364 3.699583 2.711157 37 H 5.577781 6.368253 7.177157 7.587421 7.136476 38 H 7.268669 7.894750 8.405309 8.762418 8.441838 39 H 9.242503 9.676339 9.941840 10.298907 10.152371 40 H 8.154100 8.316163 7.947344 7.997501 8.091973 41 H 5.794786 6.125707 5.889438 5.866672 5.780949 42 H 4.305707 5.247928 5.271401 4.269422 2.964863 43 H 4.680007 5.878804 6.294716 5.551957 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093612 4.721440 3.029356 2.508523 1.400482 27 C 7.279008 5.973964 4.410655 3.779734 2.421918 28 C 7.450537 6.309413 5.210183 4.270648 2.794868 29 C 6.490748 5.521079 4.950605 3.765182 2.421881 30 C 5.131188 4.136213 3.768395 2.486044 1.399935 31 C 8.828702 7.727473 6.621501 5.706020 4.230254 32 H 6.302771 7.324386 9.050047 9.460069 10.887573 33 H 5.009485 6.461460 8.796819 8.608590 9.784765 34 H 2.960625 3.076411 4.312610 4.685133 6.013829 35 H 4.893734 5.287784 6.708851 6.258293 6.924048 36 H 1.085133 2.128776 4.479196 3.910621 4.947727 37 H 4.931998 3.482963 1.080081 2.211014 2.943519 38 H 6.288638 4.840921 2.738262 2.738074 2.162428 39 H 8.220259 6.865739 5.072240 4.653622 3.404637 40 H 6.951529 6.156798 5.889985 4.632703 3.404676 41 H 4.481555 3.742406 4.034335 2.678142 2.147181 42 H 2.758272 4.153796 6.487364 6.216870 7.367782 43 H 3.078045 4.113089 6.091163 6.147140 7.433744 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918120 13.235191 13.610281 12.727640 11.354139 33 H 11.055605 12.180029 12.174861 11.039743 9.791877 34 H 6.984654 8.246259 8.652086 7.900073 6.573212 35 H 8.102935 8.923404 8.717403 7.641521 6.671423 36 H 6.251255 7.320114 7.320554 6.249410 4.962103 37 H 2.923495 4.253714 5.283559 5.303816 4.304214 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871190 3.392692 2.145006 1.083332 42 H 8.610086 9.730559 9.775255 8.706405 7.439634 43 H 8.502354 9.727585 10.008321 9.124568 7.809118 31 32 33 34 35 31 C 0.000000 32 H 15.019096 0.000000 33 H 13.463566 4.165985 0.000000 34 H 10.040072 5.510441 6.080526 0.000000 35 H 9.822297 7.950809 7.025793 4.190722 0.000000 36 H 8.638305 6.873439 4.873710 3.970079 5.143685 37 H 6.623484 9.745322 9.774920 5.015287 7.510493 38 H 4.583316 11.782590 11.261583 6.924067 8.544009 39 H 2.675138 14.051051 13.152250 9.050247 9.876283 40 H 2.676101 13.192915 11.226360 8.483445 7.734974 41 H 4.596811 10.721487 8.920090 6.136680 5.917826 42 H 11.083031 5.194896 2.573191 4.782275 6.256887 43 H 11.371379 4.811156 3.529802 4.757744 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589678 2.280461 0.000000 39 H 8.309999 4.707676 2.454497 0.000000 40 H 6.579915 6.321486 4.956013 4.302101 0.000000 41 H 4.182883 4.775458 4.295504 4.955130 2.476302 42 H 2.492785 7.493911 8.823880 10.686085 8.984352 43 H 3.219978 6.969505 8.507390 10.579530 9.580623 41 42 43 41 H 0.000000 42 H 6.645210 0.000000 43 H 7.209385 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251288 0.0642730 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1504823978 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1163566305 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2635 647. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2504 1732. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 2 cycles NFock= 2 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 0.000001737 -0.000000294 0.000000117 2 9 -0.000000267 -0.000002602 -0.000000198 3 9 -0.000001344 0.000001125 -0.000000094 4 8 0.000001506 0.000000541 0.000000219 5 1 0.000001744 0.000000636 0.000000157 6 7 0.000000340 0.000001867 0.000000245 7 7 0.000001405 0.000001233 0.000000204 8 7 0.000000620 0.000001841 0.000000194 9 7 -0.000000020 -0.000000026 -0.000000057 10 7 -0.000001780 -0.000001416 -0.000000317 11 6 0.000001257 0.000001413 0.000000151 12 6 -0.000000014 0.000002148 0.000000090 13 6 0.000000403 0.000001842 0.000000217 14 6 0.000000660 0.000001107 0.000000135 15 6 -0.000000356 -0.000000149 -0.000000053 16 6 0.000000157 -0.000000908 -0.000000091 17 6 -0.000000261 -0.000001633 -0.000000099 18 6 -0.000001604 -0.000001523 -0.000000209 19 6 -0.000001902 -0.000000391 -0.000000198 20 6 -0.000001140 0.000000107 -0.000000042 21 6 -0.000000005 0.000000628 0.000000046 22 6 0.000000535 0.000000183 0.000000099 23 6 0.000001423 -0.000000739 0.000000099 24 6 0.000000538 -0.000000360 -0.000000015 25 6 0.000000015 -0.000000667 -0.000000016 26 6 0.000000609 -0.000000983 -0.000000001 27 6 0.000000131 -0.000001251 -0.000000092 28 6 -0.000000893 -0.000001055 -0.000000219 29 6 -0.000001473 -0.000000681 -0.000000247 30 6 -0.000001018 -0.000000500 -0.000000135 31 6 -0.000001420 -0.000001196 -0.000000069 32 1 0.000001764 0.000001055 0.000000243 33 1 -0.000000686 0.000002501 0.000000119 34 1 0.000000918 -0.000001052 -0.000000003 35 1 -0.000001976 -0.000002072 -0.000000320 36 1 -0.000000537 0.000001140 0.000000016 37 1 0.000001991 -0.000001085 0.000000112 38 1 0.000001394 -0.000001081 0.000000058 39 1 0.000000554 -0.000001431 -0.000000033 40 1 -0.000002278 -0.000000595 -0.000000246 41 1 -0.000001431 -0.000000262 -0.000000148 42 1 -0.000000287 0.000002192 0.000000127 43 1 0.000000991 0.000002390 0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002602 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000050 Search for a local minimum. Step number 173 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= -3.64D-12 DEPred=-2.57D-12 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-6.75756843D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56015 -0.00000 0.00000 0.00000 0.00000 2.56015 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 -0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 -0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79506 -0.00000 0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 -0.00000 0.00000 0.00000 0.00000 2.99445 R26 2.54456 -0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 -0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 -0.00000 0.00000 0.00000 0.00000 1.86584 A3 1.79405 0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 -0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94978 0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 -0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 -0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 -0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 -0.00000 0.00000 -0.00000 -0.00000 1.90510 A18 1.96091 -0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 0.00000 0.00000 0.00000 0.00000 1.87637 A20 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00703 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 -0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 -0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 0.00000 0.00000 -0.00000 -0.00000 2.11061 A26 2.02757 0.00000 0.00000 0.00000 0.00000 2.02757 A27 2.16568 -0.00000 0.00000 0.00000 0.00000 2.16568 A28 1.94971 0.00000 0.00000 -0.00000 -0.00000 1.94970 A29 2.07594 0.00000 0.00000 -0.00001 -0.00001 2.07594 A30 2.09361 -0.00000 0.00000 0.00000 0.00000 2.09361 A31 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A32 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A33 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A34 2.10872 -0.00000 0.00000 0.00000 0.00000 2.10872 A35 2.07580 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A36 2.08248 0.00000 0.00000 -0.00000 -0.00000 2.08248 A37 2.03576 0.00000 0.00000 -0.00000 -0.00000 2.03576 A38 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A39 2.16897 -0.00000 0.00000 0.00000 0.00000 2.16898 A40 2.12817 -0.00000 0.00000 -0.00000 -0.00000 2.12817 A41 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 A42 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A43 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A44 2.19279 -0.00000 0.00000 -0.00000 -0.00000 2.19279 A45 2.02782 -0.00000 0.00000 0.00000 0.00000 2.02782 A46 2.13211 0.00000 0.00000 -0.00001 -0.00001 2.13210 A47 1.92843 -0.00000 0.00000 0.00000 0.00000 1.92843 A48 1.94508 0.00000 0.00000 0.00000 0.00000 1.94509 A49 1.99223 0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19564 -0.00000 0.00000 -0.00000 -0.00000 2.19564 A51 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A52 1.93193 -0.00000 0.00000 -0.00000 -0.00000 1.93193 A53 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A54 2.24860 0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99686 0.00000 0.00000 0.00000 0.00000 1.99686 A56 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A57 2.20841 -0.00000 0.00000 -0.00000 -0.00000 2.20841 A58 2.11860 0.00000 0.00000 -0.00000 -0.00000 2.11860 A59 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 0.00000 0.00000 0.00000 0.00000 2.07686 A61 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A62 2.10217 0.00000 0.00000 -0.00000 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0.00000 0.00000 -2.58419 D41 2.44758 -0.00000 0.00000 0.00001 0.00001 2.44759 D42 -0.10266 -0.00000 0.00000 0.00000 0.00000 -0.10265 D43 0.07933 0.00000 0.00000 -0.00001 -0.00001 0.07932 D44 2.67346 0.00000 0.00000 -0.00000 -0.00000 2.67345 D45 -2.39485 0.00000 0.00000 -0.00001 -0.00001 -2.39486 D46 0.19927 0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89189 -0.00000 0.00000 -0.00001 -0.00001 -2.89190 D48 0.26651 0.00000 0.00000 -0.00001 -0.00001 0.26651 D49 -0.27040 -0.00000 0.00000 -0.00000 -0.00000 -0.27040 D50 2.88801 0.00000 0.00000 -0.00000 -0.00000 2.88801 D51 2.28730 -0.00000 0.00000 -0.00001 -0.00001 2.28729 D52 -0.83748 -0.00000 0.00000 -0.00001 -0.00001 -0.83749 D53 0.05085 0.00000 0.00000 0.00001 0.00001 0.05086 D54 3.08344 0.00000 0.00000 0.00001 0.00001 3.08345 D55 -2.52205 -0.00000 0.00000 0.00000 0.00000 -2.52204 D56 0.51054 0.00000 0.00000 0.00000 0.00000 0.51054 D57 1.21008 0.00000 0.00000 0.00001 0.00001 1.21009 D58 -2.04052 0.00000 0.00000 0.00001 0.00001 -2.04051 D59 -0.22674 0.00000 0.00000 0.00000 0.00000 -0.22674 D60 -2.56738 0.00000 0.00000 0.00000 0.00000 -2.56738 D61 2.28238 0.00000 0.00000 -0.00000 -0.00000 2.28237 D62 -0.05827 0.00000 0.00000 -0.00000 -0.00000 -0.05827 D63 3.13134 0.00000 0.00000 0.00000 0.00000 3.13135 D64 -0.20466 0.00000 0.00000 0.00000 0.00000 -0.20465 D65 -0.02725 0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 -0.00000 0.00000 -0.00000 -0.00000 -2.84012 D68 0.47926 -0.00000 0.00000 -0.00000 -0.00000 0.47926 D69 0.49219 0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47161 0.00000 0.00000 -0.00000 -0.00000 -2.47161 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 0.00000 -0.00000 -0.00000 2.69418 D73 2.77576 0.00000 0.00000 -0.00000 -0.00000 2.77576 D74 -0.25339 0.00000 0.00000 -0.00000 -0.00000 -0.25340 D75 -0.06648 0.00000 0.00000 0.00004 0.00004 -0.06643 D76 3.05891 0.00000 0.00000 0.00004 0.00004 3.05896 D77 1.26684 0.00000 0.00000 0.00004 0.00004 1.26688 D78 -1.89096 0.00000 0.00000 0.00004 0.00004 -1.89092 D79 -2.68233 0.00000 0.00000 0.00004 0.00004 -2.68230 D80 0.44306 0.00000 0.00000 0.00004 0.00004 0.44310 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13973 D83 -3.12163 0.00000 0.00000 0.00001 0.00001 -3.12163 D84 0.00998 -0.00000 0.00000 0.00000 0.00000 0.00999 D85 -2.95347 0.00000 0.00000 0.00004 0.00004 -2.95343 D86 0.18853 0.00000 0.00000 0.00004 0.00004 0.18857 D87 0.19852 0.00000 0.00000 0.00005 0.00005 0.19856 D88 -2.94267 0.00000 0.00000 0.00005 0.00005 -2.94263 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13238 D90 0.02164 0.00000 0.00000 0.00000 0.00000 0.02164 D91 0.00881 -0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12036 0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12460 0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-3.720818D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702915 5.253409 7.299994 2 9 0 -1.095081 8.018786 3.886713 3 9 0 3.921151 9.708286 4.018124 4 8 0 3.114597 5.637898 4.848966 5 1 0 3.291244 5.419316 3.912279 6 7 0 5.238977 7.464271 0.932053 7 7 0 4.373483 6.037459 2.444558 8 7 0 4.968078 7.082784 3.068133 9 7 0 2.058804 7.509268 8.470580 10 7 0 -0.511755 9.399519 15.388657 11 6 0 4.559875 6.315718 1.166679 12 6 0 5.473073 7.920344 2.151321 13 6 0 4.956319 7.167505 4.518542 14 6 0 3.554953 6.926142 5.049144 15 6 0 2.442648 8.032172 4.944396 16 6 0 1.083260 7.559967 4.602667 17 6 0 0.139093 8.436392 4.210801 18 6 0 0.379451 9.855992 4.369510 19 6 0 1.668212 10.259578 4.336145 20 6 0 2.682308 9.397537 4.456981 21 6 0 3.103900 7.548825 6.300882 22 6 0 2.323040 6.880674 7.361970 23 6 0 1.047603 5.474323 8.868867 24 6 0 1.335571 6.724867 9.341057 25 6 0 0.939871 7.282832 10.648883 26 6 0 0.403869 6.470879 11.656247 27 6 0 0.026656 7.010273 12.875413 28 6 0 0.187855 8.381333 13.106332 29 6 0 0.728850 9.202116 12.110844 30 6 0 1.100487 8.651704 10.894262 31 6 0 -0.199048 8.944605 14.368617 32 1 0 4.193069 5.666401 0.385205 33 1 0 5.989563 8.831739 2.412191 34 1 0 0.852069 6.506214 4.686108 35 1 0 -0.453312 10.488416 4.671901 36 1 0 3.744907 8.323831 6.708298 37 1 0 0.485892 4.683639 9.344129 38 1 0 0.287495 5.404404 11.498592 39 1 0 -0.386127 6.374522 13.650258 40 1 0 0.854298 10.263551 12.291994 41 1 0 1.519936 9.281011 10.118606 42 1 0 5.344815 8.140567 4.805492 43 1 0 5.602136 6.386926 4.928610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208319 0.000000 3 F 5.961306 5.294739 0.000000 4 O 2.854508 4.931121 4.231890 0.000000 5 H 3.745254 5.098799 4.336272 0.977940 0.000000 6 N 7.611985 7.011262 4.036843 4.815686 4.105758 7 N 5.596599 5.992550 4.019414 2.743286 1.925499 8 N 5.649473 6.189352 2.981913 2.948636 2.508282 9 N 2.566286 5.587346 5.303619 4.211034 5.163808 10 N 9.355290 11.599199 12.207990 11.763728 12.728397 11 C 6.848962 6.502119 4.477525 4.013416 3.154565 12 C 6.916319 6.794257 3.014989 4.248442 3.757192 13 C 4.688803 6.143560 2.788828 2.416778 2.489216 14 C 3.360715 4.916090 2.989554 1.376066 1.905920 15 C 3.717199 3.692479 2.419361 2.488609 2.934690 16 C 3.602742 2.338435 3.607020 2.807373 3.151860 17 C 4.703194 1.342615 3.994847 4.134302 4.373548 18 C 5.614541 2.404717 3.562152 5.050072 5.326509 19 C 5.817846 3.585934 2.341110 4.869800 5.122699 20 C 5.120130 4.061383 1.350515 3.804657 4.061250 21 C 2.868783 4.866263 3.246869 2.399961 3.205516 22 C 1.742523 5.005623 4.661615 2.913115 3.869542 23 C 1.714526 5.990596 7.050775 4.523143 5.441022 24 C 2.542846 6.110006 6.627188 4.952304 5.916144 25 C 3.989467 7.099972 7.664060 6.408922 7.374516 26 C 4.706028 8.062787 9.010716 7.374346 8.331373 27 C 6.081259 9.114391 10.044796 8.708768 9.670908 28 C 6.767043 9.315511 9.914324 9.180214 10.145698 29 C 6.299632 8.506664 8.714305 8.433878 9.385729 30 C 4.982980 7.370676 7.506916 7.048778 7.999741 31 C 8.198038 10.560793 11.166555 10.608408 11.573454 32 H 7.361096 6.764525 5.441404 4.592285 3.648916 33 H 7.420944 7.281984 2.761465 4.940033 4.601719 34 H 3.020904 2.591968 4.485391 2.428895 2.780241 35 H 6.241914 2.669731 4.491320 6.024023 6.347796 36 H 3.734612 5.610693 3.030645 3.326957 4.057061 37 H 2.446277 6.588329 8.087918 5.294071 6.157615 38 H 4.433332 8.166224 9.363987 7.229422 8.159343 39 H 6.778410 9.926381 11.065470 9.500548 10.452929 40 H 7.123324 8.915594 8.841427 9.050099 9.981231 41 H 4.919312 6.875174 6.569953 6.601842 7.521218 42 H 5.274624 6.506247 2.259316 3.352478 3.524229 43 H 4.702366 6.971459 3.832249 2.599083 2.703594 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354656 0.000000 9 N 8.181986 6.620944 6.150788 0.000000 10 N 15.678313 14.237932 13.681782 7.618439 0.000000 11 C 1.354771 1.321040 2.090585 7.811970 15.410903 12 C 1.322655 2.200078 1.340549 7.194390 14.602507 13 C 3.609829 2.432716 1.452929 4.912331 12.370979 14 C 4.480620 2.871170 2.438414 3.779513 11.382497 15 C 4.923501 3.735799 3.286260 3.585350 10.939868 16 C 5.545498 4.219127 4.204083 3.989361 11.057378 17 C 6.140360 5.177311 5.143641 4.763461 11.238135 18 C 6.414938 5.851404 5.517225 5.014590 11.064548 19 C 5.670268 5.359373 4.752788 4.980996 11.298230 20 C 4.764366 4.266151 3.537192 4.479207 11.388749 21 C 5.778410 4.332124 3.760721 2.408605 9.954180 22 C 7.084285 5.394095 5.047188 1.301525 8.877407 23 C 9.193504 7.256056 7.183717 2.306980 7.768296 24 C 9.300249 7.567241 7.257602 1.376982 6.865846 25 C 10.626947 8.980623 8.586865 2.459327 5.390087 26 C 11.805652 10.039965 9.744852 3.737049 4.831788 27 C 13.039104 11.342134 10.982060 4.876595 3.509242 28 C 13.212414 11.691306 11.193846 5.074558 2.595220 29 C 12.178945 10.804419 10.209468 4.229188 3.510289 30 C 10.852774 9.431028 8.869503 2.845658 4.833025 31 C 14.570681 13.097432 12.564495 6.476491 1.159833 32 H 2.150652 2.100278 3.131275 8.562974 16.160913 33 H 2.150385 3.228120 2.128975 7.341926 14.525088 34 H 5.852842 4.200552 4.460023 4.096895 11.170308 35 H 7.452118 6.933255 6.600142 5.442059 10.772092 36 H 6.027942 4.878738 4.035734 2.571399 9.727534 37 H 10.054190 8.034318 8.076758 3.349824 7.731180 38 H 11.849555 9.953471 9.787618 4.091069 5.633148 39 H 13.949268 12.179294 11.880678 5.839041 3.491191 40 H 12.494384 11.279030 10.588678 4.862111 3.493132 41 H 10.075940 8.806496 8.150525 2.479001 5.649359 42 H 3.933459 3.307651 2.068635 4.962789 12.160911 43 H 4.155120 2.793247 2.085096 5.134238 12.484709 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056602 3.614554 1.517768 0.000000 15 C 4.658327 4.122773 2.692126 1.572100 0.000000 16 C 5.043909 5.040777 3.893801 2.590433 1.479085 17 C 5.771244 5.741003 4.991036 3.827764 2.451106 18 C 6.345676 5.883203 5.310169 4.373756 2.813111 19 C 5.827629 4.972167 4.517282 3.896147 2.435376 20 C 4.883539 3.909800 3.185586 2.686999 1.469433 21 C 5.477267 4.792689 2.598768 1.469024 1.584592 22 C 6.610918 6.176932 3.886066 2.620847 2.680470 23 C 8.506921 8.407927 6.088535 4.794253 4.887761 24 C 8.796817 8.380954 6.046685 4.835978 4.718611 25 C 10.195682 9.652197 7.329818 6.190554 5.946513 26 C 11.283949 10.869287 8.494523 7.334194 7.186320 27 C 12.574853 12.062248 9.703793 8.585245 8.353581 28 C 12.881639 12.172030 9.897563 8.852864 8.474856 29 C 11.949175 11.105976 8.924919 7.939428 7.460820 30 C 10.585371 9.802726 7.597375 6.570189 6.130752 31 C 14.277590 13.508679 11.258769 10.247893 9.829905 32 H 1.080213 3.136532 4.463220 4.873035 5.426516 33 H 3.150503 1.079563 2.876453 4.063514 4.430799 34 H 5.115711 5.456976 4.160559 2.759297 2.219280 35 H 7.404731 6.933280 6.349494 5.375714 3.807095 36 H 5.950314 4.890338 2.756745 2.177707 2.211853 37 H 9.280717 9.331920 7.031401 5.735403 5.865085 38 H 11.217493 10.981423 8.580649 7.388325 7.382908 39 H 13.427812 12.997898 10.609373 9.477107 9.302784 40 H 12.372927 11.386702 9.318726 8.419663 7.841499 41 H 9.908138 8.997574 6.901910 5.948626 5.402170 42 H 4.145740 2.666378 1.086333 2.176649 2.907510 43 H 3.904293 3.175117 1.092950 2.120434 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440255 2.729899 2.349677 1.336454 0.000000 21 C 2.639515 3.734473 4.059044 3.642743 2.644891 22 C 3.100362 4.137602 4.645953 4.582730 3.860393 23 C 4.748857 5.594356 6.315827 6.620377 6.126060 24 C 4.818027 5.538989 5.952679 6.136284 5.728094 25 C 6.054262 6.589449 6.809240 7.017276 6.771094 26 C 7.169426 7.705064 8.034683 8.338867 8.098521 27 C 8.358043 8.781910 8.976245 9.282876 9.144480 28 C 8.590035 8.895834 8.862471 9.090404 9.059042 29 C 7.693827 7.958946 7.776753 7.902315 7.901633 30 C 6.385637 6.755686 6.674024 6.776170 6.670609 31 C 9.946624 10.176141 10.057209 10.289136 10.331888 32 H 5.571669 6.224368 6.926113 6.563696 5.725656 33 H 5.521540 6.133457 6.029391 4.941094 3.929279 34 H 1.082038 2.111833 3.397737 3.856981 3.429581 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478725 4.387716 4.375356 3.699579 2.711160 37 H 5.577775 6.368240 7.177145 7.587416 7.136477 38 H 7.268663 7.894736 8.405291 8.762405 8.441832 39 H 9.242471 9.676285 9.941782 10.298867 10.152352 40 H 8.153989 8.315991 7.947160 7.997376 8.091912 41 H 5.794675 6.125542 5.889263 5.866553 5.780890 42 H 4.305703 5.247924 5.271394 4.269415 2.964856 43 H 4.680011 5.878809 6.294716 5.551956 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093609 4.721437 3.029357 2.508523 1.400482 27 C 7.279006 5.973963 4.410656 3.779734 2.421918 28 C 7.450539 6.309412 5.210180 4.270647 2.794868 29 C 6.490754 5.521081 4.950601 3.765181 2.421881 30 C 5.131194 4.136215 3.768391 2.486044 1.399935 31 C 8.828705 7.727474 6.621499 5.706019 4.230254 32 H 6.302780 7.324392 9.050048 9.460070 10.887572 33 H 5.009475 6.461452 8.796810 8.608585 9.784763 34 H 2.960621 3.076396 4.312599 4.685097 6.013779 35 H 4.893724 5.287760 6.708829 6.258228 6.923946 36 H 1.085133 2.128778 4.479197 3.910627 4.947738 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288630 4.840915 2.738267 2.738073 2.162428 39 H 8.220255 6.865737 5.072242 4.653622 3.404636 40 H 6.951538 6.156802 5.889981 4.632703 3.404677 41 H 4.481565 3.742411 4.034330 2.678142 2.147181 42 H 2.758269 4.153797 6.487365 6.216880 7.367799 43 H 3.078039 4.113088 6.091161 6.147151 7.433766 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399684 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454026 1.435387 2.454557 3.720984 32 H 11.918121 13.235191 13.610278 12.727635 11.354135 33 H 11.055597 12.180025 12.174864 11.039753 9.791885 34 H 6.984624 8.246217 8.652018 7.899986 6.573129 35 H 8.102867 8.923309 8.717253 7.641331 6.671250 36 H 6.251253 7.320118 7.320571 6.249439 4.962132 37 H 2.923499 4.253715 5.283554 5.303808 4.304206 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407089 3.871833 40 H 3.871876 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610090 9.730570 9.775282 8.706445 7.439671 43 H 8.502360 9.727600 10.008358 9.124620 7.809166 31 32 33 34 35 31 C 0.000000 32 H 15.019092 0.000000 33 H 13.463573 4.165985 0.000000 34 H 10.040000 5.510475 6.080511 0.000000 35 H 9.822134 7.950877 7.025775 4.190722 0.000000 36 H 8.638324 6.873448 4.873704 3.970075 5.143673 37 H 6.623478 9.745322 9.774911 5.015279 7.510476 38 H 4.583317 11.782594 11.261567 6.924064 8.543985 39 H 2.675138 14.051053 13.152242 9.050219 9.876210 40 H 2.676102 13.192908 11.226378 8.483342 7.734742 41 H 4.596811 10.721480 8.920104 6.136577 5.917612 42 H 11.083062 5.194897 2.573190 4.782272 6.256878 43 H 11.371420 4.811150 3.529812 4.757749 7.318236 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589664 2.280477 0.000000 39 H 8.309997 4.707680 2.454499 0.000000 40 H 6.579955 6.321476 4.956013 4.302101 0.000000 41 H 4.182928 4.775447 4.295504 4.955130 2.476303 42 H 2.492782 7.493911 8.823869 10.686089 8.984405 43 H 3.219968 6.969501 8.507374 10.579536 9.580690 41 42 43 41 H 0.000000 42 H 6.645261 0.000000 43 H 7.209448 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251304 0.0642734 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1516024848 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1174766943 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000012 0.000019 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3033. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1225 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3033. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2253 2162. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001743 -0.000000253 0.000000096 2 9 -0.000000107 -0.000002595 -0.000000224 3 9 -0.000001689 0.000000987 0.000000043 4 8 0.000001427 0.000000394 0.000000225 5 1 0.000001733 0.000000744 0.000000239 6 7 0.000000292 0.000001754 0.000000143 7 7 0.000001421 0.000001453 0.000000270 8 7 0.000000424 0.000001687 0.000000198 9 7 0.000000018 0.000000062 0.000000145 10 7 -0.000001788 -0.000001366 -0.000000160 11 6 0.000001290 0.000001464 0.000000045 12 6 0.000000135 0.000002083 0.000000252 13 6 0.000000458 0.000001829 0.000000173 14 6 0.000001030 0.000001296 0.000000119 15 6 -0.000000288 -0.000000149 0.000000020 16 6 0.000000161 -0.000000986 -0.000000108 17 6 -0.000000652 -0.000001493 -0.000000160 18 6 -0.000001518 -0.000001563 -0.000000340 19 6 -0.000001679 -0.000000781 -0.000000174 20 6 -0.000000918 0.000000598 -0.000000128 21 6 -0.000000192 0.000000664 0.000000061 22 6 0.000000500 0.000000013 -0.000000034 23 6 0.000001352 -0.000000650 0.000000130 24 6 0.000000533 -0.000000490 -0.000000019 25 6 0.000000032 -0.000000653 -0.000000092 26 6 0.000000499 -0.000000966 0.000000083 27 6 0.000000110 -0.000001088 -0.000000088 28 6 -0.000000937 -0.000000963 0.000000015 29 6 -0.000001490 -0.000000839 -0.000000088 30 6 -0.000000956 -0.000000423 -0.000000081 31 6 -0.000001293 -0.000001413 -0.000000609 32 1 0.000001726 0.000001063 0.000000230 33 1 -0.000000641 0.000002514 0.000000092 34 1 0.000000877 -0.000001205 0.000000013 35 1 -0.000002050 -0.000002037 -0.000000313 36 1 -0.000000549 0.000001175 -0.000000004 37 1 0.000002047 -0.000001066 0.000000085 38 1 0.000001362 -0.000001089 0.000000032 39 1 0.000000551 -0.000001419 -0.000000089 40 1 -0.000002229 -0.000000614 -0.000000257 41 1 -0.000001401 -0.000000272 -0.000000128 42 1 -0.000000271 0.000002181 0.000000138 43 1 0.000000931 0.000002416 0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002595 RMS 0.000001013 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 0.000000063 Search for a local minimum. Step number 174 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= 7.73D-12 DEPred=-3.72D-11 R=-2.08D-01 Trust test=-2.08D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-5.95913302D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846740D-03 Quartic linear search produced a step of -0.60300. Iteration 1 RMS(Cart)= 0.00003388 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 -0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 -0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56015 -0.00000 -0.00000 -0.00000 -0.00000 2.56015 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 -0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 -0.00000 0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 0.00000 2.45953 R14 2.60212 -0.00000 -0.00000 0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 0.00000 -0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 -0.00000 -0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 -0.00000 -0.00000 0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 0.00000 0.00000 2.79506 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99445 -0.00000 -0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 0.00000 0.00000 -0.00000 0.00000 2.54456 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 -0.00000 -0.00000 0.00000 -0.00000 2.73732 R29 2.55281 0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 -0.00000 0.00000 2.05702 R31 2.52553 -0.00000 -0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 -0.00000 -0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 -0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 -0.00000 -0.00000 0.00000 -0.00000 2.04106 R36 2.78907 0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 0.00000 -0.00000 0.00000 -0.00000 2.04908 R41 2.64502 -0.00000 -0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 -0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 -0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 -0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 -0.00000 -0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86584 -0.00000 -0.00000 -0.00000 -0.00000 1.86584 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 -0.00000 -0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 -0.00000 0.00000 -0.00000 0.00000 1.94978 A9 2.00075 -0.00000 -0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 0.00000 -0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 0.00000 -0.00000 0.00000 0.00000 1.92659 A13 2.21247 -0.00000 -0.00000 0.00000 -0.00000 2.21247 A14 2.14412 0.00000 0.00000 -0.00000 0.00000 2.14412 A15 1.92537 -0.00000 -0.00000 -0.00000 -0.00000 1.92537 A16 1.88917 -0.00000 -0.00000 0.00000 -0.00000 1.88917 A17 1.90510 0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87637 -0.00000 -0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 -0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 -0.00000 -0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 -0.00000 -0.00000 -0.00000 -0.00000 2.00703 A23 2.00702 -0.00000 -0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.506131D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702885 5.253425 7.299987 2 9 0 -1.095080 8.018744 3.886651 3 9 0 3.921136 9.708289 4.018121 4 8 0 3.114604 5.637900 4.848979 5 1 0 3.291250 5.419318 3.912291 6 7 0 5.239002 7.464277 0.932070 7 7 0 4.373483 6.037475 2.444570 8 7 0 4.968084 7.082795 3.068148 9 7 0 2.058793 7.509275 8.470582 10 7 0 -0.511705 9.399505 15.388688 11 6 0 4.559887 6.315731 1.166692 12 6 0 5.473094 7.920349 2.151338 13 6 0 4.956316 7.167518 4.518556 14 6 0 3.554948 6.926150 5.049151 15 6 0 2.442634 8.032169 4.944385 16 6 0 1.083255 7.559949 4.602641 17 6 0 0.139086 8.436363 4.210754 18 6 0 0.379430 9.855967 4.369453 19 6 0 1.668187 10.259563 4.336104 20 6 0 2.682290 9.397533 4.456962 21 6 0 3.103877 7.548837 6.300880 22 6 0 2.323020 6.880685 7.361968 23 6 0 1.047580 5.474335 8.868863 24 6 0 1.335559 6.724875 9.341059 25 6 0 0.939871 7.282835 10.648891 26 6 0 0.403839 6.470886 11.656242 27 6 0 0.026639 7.010276 12.875414 28 6 0 0.187881 8.381327 13.106351 29 6 0 0.728906 9.202106 12.110876 30 6 0 1.100529 8.651699 10.894289 31 6 0 -0.199009 8.944595 14.368643 32 1 0 4.193079 5.666416 0.385216 33 1 0 5.989591 8.831739 2.412211 34 1 0 0.852071 6.506196 4.686087 35 1 0 -0.453343 10.488386 4.671828 36 1 0 3.744873 8.323854 6.708295 37 1 0 0.485869 4.683650 9.344124 38 1 0 0.287430 5.404416 11.498572 39 1 0 -0.386167 6.374528 13.650249 40 1 0 0.854386 10.263535 12.292041 41 1 0 1.520000 9.281002 10.118642 42 1 0 5.344806 8.140582 4.805507 43 1 0 5.602134 6.386943 4.928630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208306 0.000000 3 F 5.961300 5.294739 0.000000 4 O 2.854507 4.931118 4.231888 0.000000 5 H 3.745251 5.098780 4.336268 0.977940 0.000000 6 N 7.611988 7.011246 4.036839 4.815692 4.105766 7 N 5.596597 5.992512 4.019397 2.743286 1.925500 8 N 5.649476 6.189337 2.981907 2.948638 2.508287 9 N 2.566286 5.587388 5.303621 4.211032 5.163806 10 N 9.355291 11.599297 12.207998 11.763726 12.728395 11 C 6.848961 6.502083 4.477511 4.013419 3.154570 12 C 6.916324 6.794255 3.014993 4.248448 3.757200 13 C 4.688808 6.143556 2.788826 2.416777 2.489218 14 C 3.360716 4.916089 2.989551 1.376066 1.905919 15 C 3.717191 3.692479 2.419361 2.488608 2.934681 16 C 3.602731 2.338435 3.607020 2.807372 3.151845 17 C 4.703182 1.342615 3.994847 4.134300 4.373531 18 C 5.614531 2.404717 3.562152 5.050070 5.326495 19 C 5.817837 3.585934 2.341109 4.869798 5.122687 20 C 5.120122 4.061383 1.350515 3.804656 4.061242 21 C 2.868783 4.866267 3.246864 2.399961 3.205513 22 C 1.742523 5.005638 4.661612 2.913114 3.869539 23 C 1.714526 5.990614 7.050772 4.523142 5.441019 24 C 2.542846 6.110047 6.627189 4.952302 5.916141 25 C 3.989468 7.100034 7.664064 6.408920 7.374514 26 C 4.706028 8.062827 9.010719 7.374344 8.331370 27 C 6.081259 9.114446 10.044800 8.708766 9.670905 28 C 6.767044 9.315597 9.914331 9.180212 10.145696 29 C 6.299633 8.506771 8.714313 8.433876 9.385728 30 C 4.982982 7.370775 7.506923 7.048777 7.999740 31 C 8.198039 10.560886 11.166563 10.608405 11.573451 32 H 7.361093 6.764475 5.441386 4.592287 3.648919 33 H 7.420952 7.281998 2.761484 4.940040 4.601728 34 H 3.020892 2.591967 4.485392 2.428894 2.780226 35 H 6.241904 2.669731 4.491320 6.024022 6.347781 36 H 3.734615 5.610697 3.030638 3.326957 4.057060 37 H 2.446276 6.588343 8.087915 5.294070 6.157612 38 H 4.433332 8.166235 9.363989 7.229421 8.159340 39 H 6.778409 9.926422 11.065474 9.500546 10.452925 40 H 7.123325 8.915722 8.841437 9.050097 9.981230 41 H 4.919314 6.875294 6.569961 6.601841 7.521218 42 H 5.274628 6.506249 2.259318 3.352478 3.524231 43 H 4.702376 6.971454 3.832248 2.599079 2.703595 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181988 6.620937 6.150785 0.000000 10 N 15.678314 14.237924 13.681774 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811968 15.410901 12 C 1.322655 2.200078 1.340549 7.194392 14.602505 13 C 3.609829 2.432717 1.452929 4.912326 12.370965 14 C 4.480622 2.871164 2.438414 3.779512 11.382495 15 C 4.923499 3.735780 3.286255 3.585362 10.939890 16 C 5.545492 4.219100 4.204074 3.989387 11.057425 17 C 6.140347 5.177276 5.143628 4.763497 11.238211 18 C 6.414922 5.851369 5.517212 5.014627 11.064629 19 C 5.670255 5.359343 4.752777 4.981021 11.298285 20 C 4.764359 4.266127 3.537184 4.479220 11.388777 21 C 5.778410 4.332117 3.760720 2.408605 9.954178 22 C 7.084287 5.394090 5.047188 1.301525 8.877407 23 C 9.193507 7.256053 7.183717 2.306980 7.768297 24 C 9.300252 7.567236 7.257600 1.376982 6.865846 25 C 10.626949 8.980617 8.586861 2.459327 5.390087 26 C 11.805656 10.039962 9.744852 3.737052 4.831788 27 C 13.039107 11.342129 10.982058 4.876596 3.509242 28 C 13.212416 11.691300 11.193840 5.074558 2.595220 29 C 12.178946 10.804411 10.209459 4.229186 3.510289 30 C 10.852776 9.431020 8.869494 2.845656 4.833025 31 C 14.570683 13.097425 12.564487 6.476491 1.159833 32 H 2.150652 2.100278 3.131275 8.562970 16.160913 33 H 2.150385 3.228120 2.128975 7.341931 14.525087 34 H 5.852839 4.200529 4.460018 4.096919 11.170353 35 H 7.452101 6.933220 6.600130 5.442102 10.772194 36 H 6.027941 4.878732 4.035733 2.571393 9.727523 37 H 10.054194 8.034316 8.076758 3.349824 7.731183 38 H 11.849560 9.953469 9.787621 4.091073 5.633147 39 H 13.949271 12.179290 11.880678 5.839043 3.491192 40 H 12.494385 11.279021 10.588665 4.862108 3.493132 41 H 10.075940 8.806487 8.150513 2.478995 5.649358 42 H 3.933459 3.307651 2.068636 4.962782 12.160893 43 H 4.155119 2.793254 2.085096 5.134230 12.484685 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056599 3.614558 1.517768 0.000000 15 C 4.658314 4.122778 2.692127 1.572100 0.000000 16 C 5.043887 5.040780 3.893800 2.590433 1.479085 17 C 5.771211 5.741002 4.991033 3.827763 2.451106 18 C 6.345642 5.883202 5.310167 4.373756 2.813112 19 C 5.827599 4.972167 4.517280 3.896146 2.435377 20 C 4.883518 3.909803 3.185585 2.686997 1.469433 21 C 5.477262 4.792692 2.598771 1.469024 1.584592 22 C 6.610915 6.176935 3.886066 2.620847 2.680472 23 C 8.506920 8.407931 6.088535 4.794253 4.887763 24 C 8.796816 8.380957 6.046680 4.835978 4.718620 25 C 10.195681 9.652198 7.329811 6.190553 5.946527 26 C 11.283948 10.869291 8.494522 7.334195 7.186329 27 C 12.574852 12.062251 9.703788 8.585245 8.353593 28 C 12.881638 12.172029 9.897551 8.852862 8.474876 29 C 11.949174 11.105972 8.924901 7.939425 7.460846 30 C 10.585370 9.802723 7.597358 6.570185 6.130777 31 C 14.277588 13.508677 11.258756 10.247890 9.829926 32 H 1.080213 3.136533 4.463221 4.873030 5.426496 33 H 3.150503 1.079563 2.876452 4.063521 4.430815 34 H 5.115694 5.456981 4.160558 2.759298 2.219280 35 H 7.404695 6.933278 6.349494 5.375715 3.807095 36 H 5.950309 4.890339 2.756748 2.177707 2.211852 37 H 9.280717 9.331924 7.031401 5.735403 5.865085 38 H 11.217493 10.981430 8.580656 7.388328 7.382910 39 H 13.427811 12.997901 10.609371 9.477107 9.302793 40 H 12.372926 11.386696 9.318702 8.419658 7.841529 41 H 9.908136 8.997570 6.901887 5.948621 5.402201 42 H 4.145740 2.666378 1.086333 2.176649 2.907515 43 H 3.904297 3.175112 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440255 2.729899 2.349677 1.336453 0.000000 21 C 2.639518 3.734477 4.059048 3.642744 2.644890 22 C 3.100371 4.137614 4.645965 4.582737 3.860396 23 C 4.748864 5.594368 6.315838 6.620383 6.126061 24 C 4.818050 5.539023 5.952713 6.136306 5.728105 25 C 6.054295 6.589498 6.809291 7.017310 6.771111 26 C 7.169446 7.705095 8.034717 8.338890 8.098533 27 C 8.358071 8.781953 8.976290 9.282907 9.144496 28 C 8.590078 8.895902 8.862542 9.090452 9.059066 29 C 7.693883 7.959032 7.776844 7.902377 7.901665 30 C 6.385691 6.755767 6.674109 6.776228 6.670638 31 C 9.946670 10.176214 10.057286 10.289189 10.331914 32 H 5.571638 6.224324 6.926067 6.563657 5.725629 33 H 5.521555 6.133473 6.029407 4.941111 3.929297 34 H 1.082038 2.111832 3.397737 3.856981 3.429581 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478727 4.387718 4.375359 3.699580 2.711157 37 H 5.577780 6.368250 7.177154 7.587421 7.136477 38 H 7.268667 7.894746 8.405302 8.762414 8.441837 39 H 9.242490 9.676318 9.941817 10.298892 10.152365 40 H 8.154056 8.316094 7.947270 7.997451 8.091950 41 H 5.794742 6.125642 5.889369 5.866626 5.780927 42 H 4.305706 5.247927 5.271399 4.269420 2.964861 43 H 4.680009 5.878806 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539837 1.475911 0.000000 26 C 6.093611 4.721439 3.029356 2.508523 1.400482 27 C 7.279007 5.973964 4.410655 3.779734 2.421918 28 C 7.450538 6.309413 5.210181 4.270647 2.794868 29 C 6.490751 5.521080 4.950603 3.765181 2.421881 30 C 5.131191 4.136214 3.768394 2.486044 1.399935 31 C 8.828703 7.727474 6.621500 5.706019 4.230254 32 H 6.302773 7.324386 9.050046 9.460068 10.887571 33 H 5.009483 6.461459 8.796817 8.608590 9.784767 34 H 2.960623 3.076405 4.312607 4.685119 6.013809 35 H 4.893728 5.287774 6.708844 6.258268 6.924008 36 H 1.085133 2.128777 4.479196 3.910623 4.947732 37 H 4.931998 3.482963 1.080081 2.211013 2.943518 38 H 6.288635 4.840919 2.738263 2.738074 2.162428 39 H 8.220258 6.865738 5.072240 4.653622 3.404636 40 H 6.951533 6.156800 5.889983 4.632703 3.404676 41 H 4.481559 3.742408 4.034333 2.678142 2.147181 42 H 2.758271 4.153796 6.487364 6.216874 7.367789 43 H 3.078044 4.113089 6.091162 6.147145 7.433754 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918119 13.235189 13.610277 12.727636 11.354135 33 H 11.055604 12.180030 12.174865 11.039751 9.791884 34 H 6.984642 8.246242 8.652058 7.900038 6.573179 35 H 8.102908 8.923366 8.717342 7.641445 6.671354 36 H 6.251254 7.320116 7.320561 6.249422 4.962115 37 H 2.923497 4.253714 5.283557 5.303812 4.304210 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392692 2.145006 1.083332 42 H 8.610088 9.730564 9.775267 8.706422 7.439650 43 H 8.502357 9.727592 10.008338 9.124591 7.809139 31 32 33 34 35 31 C 0.000000 32 H 15.019092 0.000000 33 H 13.463572 4.165985 0.000000 34 H 10.040042 5.510450 6.080525 0.000000 35 H 9.822230 7.950829 7.025792 4.190722 0.000000 36 H 8.638313 6.873441 4.873709 3.970077 5.143678 37 H 6.623481 9.745321 9.774918 5.015285 7.510488 38 H 4.583317 11.782590 11.261578 6.924066 8.544000 39 H 2.675138 14.051050 13.152249 9.050235 9.876254 40 H 2.676101 13.192909 11.226371 8.483404 7.734880 41 H 4.596811 10.721482 8.920099 6.136639 5.917740 42 H 11.083045 5.194896 2.573191 4.782275 6.256883 43 H 11.371397 4.811154 3.529804 4.757746 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589673 2.280467 0.000000 39 H 8.309999 4.707677 2.454498 0.000000 40 H 6.579932 6.321482 4.956013 4.302101 0.000000 41 H 4.182901 4.775454 4.295504 4.955130 2.476303 42 H 2.492785 7.493911 8.823876 10.686087 8.984375 43 H 3.219976 6.969502 8.507384 10.579533 9.580652 41 42 43 41 H 0.000000 42 H 6.645231 0.000000 43 H 7.209412 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251295 0.0642732 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1510276240 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1169018437 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000003 -0.000001 0.000001 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000010 -0.000013 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2649. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1225 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2649. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2253 2162. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001690 -0.000000383 0.000000180 2 9 -0.000000003 -0.000002544 -0.000000153 3 9 -0.000001535 0.000001008 -0.000000048 4 8 0.000001460 0.000000463 0.000000177 5 1 0.000001735 0.000000699 0.000000238 6 7 0.000000464 0.000001832 0.000000067 7 7 0.000001340 0.000001525 0.000000235 8 7 0.000000540 0.000001654 0.000000097 9 7 -0.000000101 0.000000111 0.000000236 10 7 -0.000001780 -0.000001409 -0.000000281 11 6 0.000001155 0.000001335 0.000000264 12 6 0.000000046 0.000002101 0.000000347 13 6 0.000000454 0.000001873 0.000000105 14 6 0.000000776 0.000001068 -0.000000012 15 6 -0.000000081 -0.000000043 0.000000019 16 6 0.000000091 -0.000000995 -0.000000100 17 6 -0.000000824 -0.000001670 -0.000000239 18 6 -0.000001362 -0.000001341 -0.000000230 19 6 -0.000001774 -0.000000853 -0.000000124 20 6 -0.000001154 0.000000636 -0.000000216 21 6 -0.000000006 0.000000694 0.000000086 22 6 0.000000488 0.000000023 -0.000000019 23 6 0.000001436 -0.000000578 0.000000090 24 6 0.000000509 -0.000000552 -0.000000017 25 6 0.000000026 -0.000000668 -0.000000072 26 6 0.000000667 -0.000000976 -0.000000022 27 6 0.000000144 -0.000001255 -0.000000091 28 6 -0.000000909 -0.000001046 -0.000000165 29 6 -0.000001482 -0.000000680 -0.000000260 30 6 -0.000001068 -0.000000518 -0.000000159 31 6 -0.000001411 -0.000001215 -0.000000133 32 1 0.000001733 0.000001070 0.000000199 33 1 -0.000000616 0.000002518 0.000000100 34 1 0.000000901 -0.000001220 -0.000000011 35 1 -0.000002050 -0.000002056 -0.000000276 36 1 -0.000000479 0.000001169 0.000000049 37 1 0.000002037 -0.000001035 0.000000069 38 1 0.000001435 -0.000001076 0.000000079 39 1 0.000000592 -0.000001442 -0.000000019 40 1 -0.000002310 -0.000000576 -0.000000261 41 1 -0.000001457 -0.000000250 -0.000000148 42 1 -0.000000276 0.000002198 0.000000138 43 1 0.000000957 0.000002408 0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002544 RMS 0.000001014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000101 Search for a local minimum. Step number 175 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= -7.73D-12 DEPred=-2.51D-11 R= 3.08D-01 Trust test= 3.08D-01 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-2.60342794D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.32946 0.67054 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 0.00000 3.29289 R2 3.23998 -0.00000 -0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 -0.00000 0.00000 0.00000 2.60039 R7 2.56015 0.00000 0.00000 -0.00000 -0.00000 2.56015 R8 2.49946 0.00000 -0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 -0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 -0.00000 -0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 -0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 -0.00000 0.00000 2.86817 R19 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 0.00000 -0.00000 0.00000 0.00000 2.77605 R23 2.79506 0.00000 -0.00000 0.00000 0.00000 2.79507 R24 2.77683 0.00000 -0.00000 0.00000 0.00000 2.77683 R25 2.99444 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 0.00000 -0.00000 0.00000 -0.00000 2.54456 R27 2.04476 0.00000 -0.00000 0.00000 0.00000 2.04476 R28 2.73732 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 -0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 -0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.543809D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702908 5.253415 7.299994 2 9 0 -1.095082 8.018769 3.886688 3 9 0 3.921143 9.708282 4.018110 4 8 0 3.114598 5.637899 4.848973 5 1 0 3.291238 5.419320 3.912283 6 7 0 5.239001 7.464271 0.932062 7 7 0 4.373464 6.037479 2.444560 8 7 0 4.968080 7.082788 3.068139 9 7 0 2.058795 7.509273 8.470580 10 7 0 -0.511738 9.399512 15.388670 11 6 0 4.559871 6.315734 1.166682 12 6 0 5.473101 7.920337 2.151331 13 6 0 4.956317 7.167508 4.518548 14 6 0 3.554950 6.926145 5.049147 15 6 0 2.442642 8.032171 4.944391 16 6 0 1.083257 7.559960 4.602657 17 6 0 0.139089 8.436380 4.210782 18 6 0 0.379442 9.855982 4.369484 19 6 0 1.668202 10.259570 4.336123 20 6 0 2.682301 9.397534 4.456968 21 6 0 3.103889 7.548831 6.300881 22 6 0 2.323030 6.880680 7.361969 23 6 0 1.047599 5.474327 8.868868 24 6 0 1.335566 6.724871 9.341059 25 6 0 0.939871 7.282834 10.648887 26 6 0 0.403863 6.470881 11.656248 27 6 0 0.026655 7.010273 12.875416 28 6 0 0.187864 8.381330 13.106340 29 6 0 0.728864 9.202113 12.110856 30 6 0 1.100496 8.651704 10.894272 31 6 0 -0.199034 8.944600 14.368628 32 1 0 4.193053 5.666427 0.385205 33 1 0 5.989612 8.831719 2.412206 34 1 0 0.852068 6.506207 4.686101 35 1 0 -0.453323 10.488405 4.671871 36 1 0 3.744892 8.323842 6.708296 37 1 0 0.485892 4.683640 9.344132 38 1 0 0.287481 5.404407 11.498589 39 1 0 -0.386131 6.374522 13.650259 40 1 0 0.854319 10.263547 12.292010 41 1 0 1.519949 9.281011 10.118618 42 1 0 5.344813 8.140570 4.805500 43 1 0 5.602132 6.386928 4.928618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208320 0.000000 3 F 5.961306 5.294737 0.000000 4 O 2.854506 4.931120 4.231887 0.000000 5 H 3.745251 5.098784 4.336263 0.977940 0.000000 6 N 7.611991 7.011270 4.036834 4.815695 4.105768 7 N 5.596595 5.992515 4.019384 2.743285 1.925499 8 N 5.649473 6.189347 2.981901 2.948639 2.508287 9 N 2.566286 5.587360 5.303628 4.211033 5.163806 10 N 9.355290 11.599238 12.208006 11.763727 12.728394 11 C 6.848962 6.502096 4.477499 4.013420 3.154571 12 C 6.916326 6.794276 3.014993 4.248451 3.757202 13 C 4.688802 6.143559 2.788826 2.416778 2.489219 14 C 3.360714 4.916090 2.989552 1.376066 1.905919 15 C 3.717198 3.692479 2.419362 2.488608 2.934681 16 C 3.602742 2.338435 3.607018 2.807372 3.151847 17 C 4.703194 1.342615 3.994845 4.134301 4.373534 18 C 5.614542 2.404718 3.562151 5.050071 5.326496 19 C 5.817845 3.585933 2.341109 4.869797 5.122686 20 C 5.120130 4.061384 1.350515 3.804656 4.061240 21 C 2.868783 4.866264 3.246871 2.399961 3.205514 22 C 1.742523 5.005629 4.661619 2.913114 3.869539 23 C 1.714526 5.990608 7.050779 4.523141 5.441018 24 C 2.542846 6.110023 6.627196 4.952302 5.916140 25 C 3.989467 7.099998 7.664071 6.408920 7.374513 26 C 4.706027 8.062807 9.010726 7.374344 8.331369 27 C 6.081258 9.114417 10.044808 8.708765 9.670904 28 C 6.767043 9.315546 9.914338 9.180213 10.145695 29 C 6.299632 8.506704 8.714321 8.433877 9.385727 30 C 4.982981 7.370712 7.506931 7.048778 7.999739 31 C 8.198038 10.560830 11.166571 10.608406 11.573450 32 H 7.361094 6.764486 5.441371 4.592287 3.648920 33 H 7.420955 7.282024 2.761495 4.940043 4.601731 34 H 3.020903 2.591968 4.485390 2.428895 2.780228 35 H 6.241914 2.669732 4.491320 6.024022 6.347783 36 H 3.734612 5.610695 3.030651 3.326957 4.057060 37 H 2.446277 6.588342 8.087922 5.294068 6.157610 38 H 4.433332 8.166236 9.363995 7.229419 8.159339 39 H 6.778409 9.926403 11.065481 9.500545 10.452924 40 H 7.123324 8.915640 8.841445 9.050099 9.981229 41 H 4.919313 6.875216 6.569969 6.601843 7.521217 42 H 5.274622 6.506251 2.259323 3.352478 3.524232 43 H 4.702364 6.971456 3.832250 2.599079 2.703597 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181992 6.620936 6.150788 0.000000 10 N 15.678319 14.237923 13.681780 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811968 15.410900 12 C 1.322655 2.200077 1.340549 7.194398 14.602514 13 C 3.609829 2.432717 1.452929 4.912330 12.370975 14 C 4.480625 2.871161 2.438414 3.779513 11.382497 15 C 4.923507 3.735776 3.286257 3.585355 10.939879 16 C 5.545506 4.219099 4.204080 3.989370 11.057398 17 C 6.140367 5.177277 5.143636 4.763473 11.238166 18 C 6.414941 5.851368 5.517218 5.014604 11.064584 19 C 5.670268 5.359338 4.752780 4.981007 11.298258 20 C 4.764366 4.266121 3.537184 4.479215 11.388767 21 C 5.778414 4.332115 3.760721 2.408605 9.954180 22 C 7.084291 5.394088 5.047188 1.301525 8.877407 23 C 9.193511 7.256050 7.183716 2.306980 7.768296 24 C 9.300255 7.567234 7.257601 1.376982 6.865846 25 C 10.626953 8.980616 8.586863 2.459327 5.390087 26 C 11.805658 10.039959 9.744851 3.737050 4.831788 27 C 13.039110 11.342127 10.982059 4.876595 3.509241 28 C 13.212420 11.691298 11.193845 5.074559 2.595220 29 C 12.178952 10.804411 10.209466 4.229188 3.510289 30 C 10.852781 9.431019 8.869501 2.845658 4.833025 31 C 14.570687 13.097424 12.564492 6.476491 1.159833 32 H 2.150652 2.100278 3.131275 8.562968 16.160908 33 H 2.150385 3.228120 2.128975 7.341940 14.525101 34 H 5.852853 4.200529 4.460023 4.096903 11.170325 35 H 7.452122 6.933220 6.600136 5.442073 10.772134 36 H 6.027944 4.878730 4.035733 2.571398 9.727531 37 H 10.054197 8.034313 8.076757 3.349824 7.731181 38 H 11.849561 9.953466 9.787617 4.091070 5.633147 39 H 13.949273 12.179288 11.880677 5.839042 3.491191 40 H 12.494391 11.279021 10.588675 4.862110 3.493132 41 H 10.075947 8.806487 8.150523 2.478999 5.649358 42 H 3.933459 3.307650 2.068635 4.962787 12.160905 43 H 4.155117 2.793258 2.085096 5.134236 12.484700 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056600 3.614562 1.517768 0.000000 15 C 4.658315 4.122787 2.692126 1.572099 0.000000 16 C 5.043894 5.040794 3.893801 2.590433 1.479085 17 C 5.771221 5.741021 4.991036 3.827763 2.451106 18 C 6.345650 5.883221 5.310169 4.373755 2.813112 19 C 5.827602 4.972181 4.517280 3.896144 2.435375 20 C 4.883517 3.909813 3.185585 2.686997 1.469433 21 C 5.477263 4.792697 2.598770 1.469024 1.584592 22 C 6.610916 6.176940 3.886066 2.620847 2.680471 23 C 8.506921 8.407934 6.088532 4.794253 4.887764 24 C 8.796816 8.380962 6.046682 4.835978 4.718616 25 C 10.195680 9.652204 7.329815 6.190554 5.946520 26 C 11.283948 10.869294 8.494521 7.334194 7.186326 27 C 12.574852 12.062255 9.703789 8.585245 8.353588 28 C 12.881637 12.172037 9.897559 8.852864 8.474866 29 C 11.949173 11.105983 8.924915 7.939428 7.460832 30 C 10.585369 9.802734 7.597371 6.570189 6.130764 31 C 14.277588 13.508686 11.258765 10.247892 9.829915 32 H 1.080213 3.136533 4.463221 4.873030 5.426496 33 H 3.150503 1.079563 2.876452 4.063527 4.430828 34 H 5.115701 5.456993 4.160559 2.759298 2.219280 35 H 7.404705 6.933297 6.349494 5.375713 3.807095 36 H 5.950309 4.890343 2.756747 2.177708 2.211853 37 H 9.280718 9.331926 7.031398 5.735402 5.865087 38 H 11.217492 10.981429 8.580648 7.388325 7.382911 39 H 13.427811 12.997904 10.609370 9.477106 9.302790 40 H 12.372925 11.386709 9.318720 8.419663 7.841513 41 H 9.908135 8.997583 6.901905 5.948626 5.402184 42 H 4.145740 2.666378 1.086333 2.176649 2.907514 43 H 3.904298 3.175109 1.092950 2.120433 3.562225 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775085 2.382838 1.350888 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639516 3.734474 4.059045 3.642742 2.644891 22 C 3.100365 4.137606 4.645958 4.582733 3.860396 23 C 4.748863 5.594365 6.315837 6.620383 6.126065 24 C 4.818038 5.539004 5.952695 6.136295 5.728103 25 C 6.054276 6.589470 6.809263 7.017293 6.771106 26 C 7.169437 7.705081 8.034702 8.338882 8.098532 27 C 8.358057 8.781931 8.976269 9.282895 9.144493 28 C 8.590053 8.895863 8.862503 9.090429 9.059058 29 C 7.693849 7.958979 7.776790 7.902344 7.901652 30 C 6.385658 6.755717 6.674058 6.776196 6.670626 31 C 9.946643 10.176171 10.057243 10.289163 10.331905 32 H 5.571642 6.224332 6.926072 6.563656 5.725625 33 H 5.521573 6.133497 6.029432 4.941133 3.929313 34 H 1.082038 2.111833 3.397737 3.856980 3.429581 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478727 4.387717 4.375357 3.699580 2.711161 37 H 5.577781 6.368250 7.177156 7.587424 7.136482 38 H 7.268669 7.894746 8.405303 8.762415 8.441840 39 H 9.242482 9.676304 9.941803 10.298884 10.152364 40 H 8.154014 8.316029 7.947203 7.997409 8.091933 41 H 5.794699 6.125577 5.889302 5.866583 5.780910 42 H 4.305707 5.247929 5.271399 4.269419 2.964861 43 H 4.680009 5.878808 6.294716 5.551955 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093610 4.721438 3.029357 2.508523 1.400482 27 C 7.279006 5.973963 4.410655 3.779734 2.421918 28 C 7.450540 6.309413 5.210180 4.270647 2.794868 29 C 6.490754 5.521081 4.950602 3.765181 2.421881 30 C 5.131194 4.136215 3.768392 2.486044 1.399935 31 C 8.828705 7.727474 6.621499 5.706019 4.230254 32 H 6.302773 7.324386 9.050046 9.460066 10.887568 33 H 5.009490 6.461465 8.796822 8.608598 9.784776 34 H 2.960621 3.076399 4.312604 4.685106 6.013790 35 H 4.893723 5.287764 6.708840 6.258245 6.923972 36 H 1.085133 2.128778 4.479196 3.910626 4.947737 37 H 4.931998 3.482963 1.080081 2.211013 2.943517 38 H 6.288631 4.840916 2.738265 2.738073 2.162428 39 H 8.220256 6.865737 5.072241 4.653622 3.404636 40 H 6.951538 6.156801 5.889981 4.632703 3.404676 41 H 4.481565 3.742411 4.034331 2.678142 2.147181 42 H 2.758270 4.153797 6.487362 6.216876 7.367794 43 H 3.078041 4.113088 6.091156 6.147147 7.433761 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918118 13.235187 13.610273 12.727630 11.354130 33 H 11.055608 12.180037 12.174878 11.039768 9.791900 34 H 6.984632 8.246228 8.652034 7.900004 6.573147 35 H 8.102888 8.923337 8.717291 7.641374 6.671289 36 H 6.251253 7.320117 7.320569 6.249435 4.962128 37 H 2.923498 4.253714 5.283554 5.303809 4.304207 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392692 2.145006 1.083332 42 H 8.610087 9.730566 9.775277 8.706439 7.439666 43 H 8.502356 9.727595 10.008350 9.124611 7.809158 31 32 33 34 35 31 C 0.000000 32 H 15.019087 0.000000 33 H 13.463585 4.165985 0.000000 34 H 10.040015 5.510455 6.080540 0.000000 35 H 9.822174 7.950836 7.025817 4.190722 0.000000 36 H 8.638321 6.873440 4.873715 3.970076 5.143674 37 H 6.623479 9.745321 9.774921 5.015285 7.510489 38 H 4.583317 11.782591 11.261577 6.924068 8.543998 39 H 2.675138 14.051049 13.152253 9.050227 9.876234 40 H 2.676101 13.192902 11.226393 8.483364 7.734792 41 H 4.596811 10.721475 8.920120 6.136598 5.917656 42 H 11.083056 5.194896 2.573191 4.782275 6.256882 43 H 11.371412 4.811157 3.529798 4.757747 7.318235 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589666 2.280473 0.000000 39 H 8.309997 4.707679 2.454498 0.000000 40 H 6.579949 6.321478 4.956013 4.302101 0.000000 41 H 4.182922 4.775449 4.295504 4.955130 2.476303 42 H 2.492783 7.493908 8.823867 10.686085 8.984398 43 H 3.219973 6.969495 8.507372 10.579531 9.580680 41 42 43 41 H 0.000000 42 H 6.645254 0.000000 43 H 7.209440 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251302 0.0642733 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1513587116 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1172329224 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000001 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2355 1846. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2234 212. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001649 -0.000000256 0.000000085 2 9 -0.000000219 -0.000002618 -0.000000216 3 9 -0.000001424 0.000001090 0.000000014 4 8 0.000001501 0.000000447 0.000000281 5 1 0.000001718 0.000000690 0.000000131 6 7 0.000000351 0.000001884 0.000000207 7 7 0.000001389 0.000001227 0.000000261 8 7 0.000000582 0.000001814 0.000000078 9 7 0.000000092 -0.000000032 0.000000025 10 7 -0.000001730 -0.000001417 -0.000000287 11 6 0.000001247 0.000001453 0.000000209 12 6 0.000000025 0.000002093 0.000000187 13 6 0.000000360 0.000001805 0.000000177 14 6 0.000000854 0.000001226 0.000000048 15 6 -0.000000469 -0.000000189 -0.000000053 16 6 0.000000152 -0.000000953 -0.000000011 17 6 -0.000000301 -0.000001579 -0.000000146 18 6 -0.000001598 -0.000001602 -0.000000221 19 6 -0.000001918 -0.000000371 -0.000000237 20 6 -0.000000993 0.000000151 -0.000000093 21 6 -0.000000184 0.000000609 0.000000169 22 6 0.000000625 0.000000111 0.000000053 23 6 0.000001445 -0.000000731 0.000000075 24 6 0.000000517 -0.000000351 -0.000000024 25 6 -0.000000004 -0.000000632 -0.000000034 26 6 0.000000575 -0.000000991 -0.000000008 27 6 0.000000090 -0.000001134 -0.000000086 28 6 -0.000000879 -0.000001037 -0.000000164 29 6 -0.000001437 -0.000000744 -0.000000133 30 6 -0.000001007 -0.000000513 -0.000000151 31 6 -0.000001444 -0.000001239 -0.000000177 32 1 0.000001784 0.000001059 0.000000236 33 1 -0.000000687 0.000002517 0.000000105 34 1 0.000000927 -0.000001038 -0.000000016 35 1 -0.000001988 -0.000002034 -0.000000358 36 1 -0.000000563 0.000001190 -0.000000021 37 1 0.000001977 -0.000001095 0.000000109 38 1 0.000001341 -0.000001089 0.000000021 39 1 0.000000511 -0.000001434 -0.000000059 40 1 -0.000002215 -0.000000606 -0.000000238 41 1 -0.000001375 -0.000000262 -0.000000144 42 1 -0.000000311 0.000002203 0.000000134 43 1 0.000001032 0.000002377 0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002618 RMS 0.000001009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000049 Search for a local minimum. Step number 176 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= 1.18D-11 DEPred=-5.54D-11 R=-2.13D-01 Trust test=-2.13D-01 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-5.50758945D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.66980 0.33020 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 0.00000 -0.00000 3.29289 R2 3.23998 0.00000 -0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 0.00000 0.00000 -0.00000 0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 0.00000 -0.00000 0.00000 0.00000 2.60039 R7 2.56015 -0.00000 0.00000 0.00000 0.00000 2.56015 R8 2.49946 -0.00000 -0.00000 0.00000 0.00000 2.49946 R9 2.55993 0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 -0.00000 0.00000 2.49640 R11 2.53327 -0.00000 -0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 0.00000 -0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 -0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 -0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86817 -0.00000 -0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 -0.00000 0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 -0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 0.00000 -0.00000 0.00000 0.00000 2.77605 R23 2.79507 -0.00000 -0.00000 0.00000 -0.00000 2.79507 R24 2.77683 0.00000 -0.00000 0.00000 0.00000 2.77683 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54456 -0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 -0.00000 0.00000 -0.00000 2.73732 R29 2.55281 0.00000 0.00000 -0.00000 0.00000 2.55281 R30 2.05702 -0.00000 -0.00000 0.00000 0.00000 2.05702 R31 2.52553 0.00000 0.00000 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-0.00183 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.918722D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702896 5.253419 7.299990 2 9 0 -1.095082 8.018759 3.886674 3 9 0 3.921139 9.708283 4.018113 4 8 0 3.114600 5.637899 4.848975 5 1 0 3.291241 5.419319 3.912285 6 7 0 5.239006 7.464274 0.932066 7 7 0 4.373470 6.037480 2.444563 8 7 0 4.968082 7.082791 3.068143 9 7 0 2.058794 7.509273 8.470581 10 7 0 -0.511722 9.399510 15.388678 11 6 0 4.559878 6.315735 1.166685 12 6 0 5.473103 7.920341 2.151336 13 6 0 4.956316 7.167512 4.518552 14 6 0 3.554949 6.926146 5.049148 15 6 0 2.442638 8.032169 4.944387 16 6 0 1.083255 7.559955 4.602650 17 6 0 0.139087 8.436374 4.210771 18 6 0 0.379437 9.855976 4.369474 19 6 0 1.668196 10.259567 4.336117 20 6 0 2.682296 9.397532 4.456965 21 6 0 3.103884 7.548833 6.300880 22 6 0 2.323025 6.880681 7.361968 23 6 0 1.047589 5.474331 8.868866 24 6 0 1.335562 6.724872 9.341058 25 6 0 0.939870 7.282835 10.648888 26 6 0 0.403857 6.470883 11.656247 27 6 0 0.026653 7.010274 12.875417 28 6 0 0.187872 8.381330 13.106345 29 6 0 0.728878 9.202111 12.110862 30 6 0 1.100505 8.651702 10.894277 31 6 0 -0.199022 8.944598 14.368634 32 1 0 4.193063 5.666427 0.385208 33 1 0 5.989611 8.831724 2.412211 34 1 0 0.852068 6.506202 4.686093 35 1 0 -0.453331 10.488397 4.671857 36 1 0 3.744884 8.323846 6.708295 37 1 0 0.485879 4.683645 9.344128 38 1 0 0.287467 5.404410 11.498585 39 1 0 -0.386138 6.374523 13.650258 40 1 0 0.854340 10.263543 12.292020 41 1 0 1.519963 9.281009 10.118624 42 1 0 5.344810 8.140574 4.805504 43 1 0 5.602132 6.386933 4.928624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208313 0.000000 3 F 5.961304 5.294737 0.000000 4 O 2.854507 4.931120 4.231887 0.000000 5 H 3.745251 5.098781 4.336264 0.977940 0.000000 6 N 7.611992 7.011265 4.036835 4.815696 4.105769 7 N 5.596596 5.992513 4.019386 2.743285 1.925500 8 N 5.649476 6.189345 2.981903 2.948639 2.508288 9 N 2.566286 5.587371 5.303626 4.211033 5.163806 10 N 9.355291 11.599262 12.208003 11.763727 12.728394 11 C 6.848963 6.502092 4.477500 4.013421 3.154572 12 C 6.916327 6.794273 3.014994 4.248451 3.757203 13 C 4.688805 6.143559 2.788826 2.416778 2.489219 14 C 3.360716 4.916090 2.989551 1.376066 1.905919 15 C 3.717195 3.692479 2.419362 2.488607 2.934680 16 C 3.602737 2.338435 3.607019 2.807372 3.151845 17 C 4.703188 1.342615 3.994846 4.134300 4.373532 18 C 5.614535 2.404718 3.562152 5.050070 5.326494 19 C 5.817840 3.585934 2.341110 4.869797 5.122685 20 C 5.120127 4.061383 1.350515 3.804656 4.061240 21 C 2.868783 4.866265 3.246869 2.399961 3.205513 22 C 1.742523 5.005632 4.661617 2.913114 3.869539 23 C 1.714526 5.990609 7.050777 4.523142 5.441019 24 C 2.542846 6.110032 6.627194 4.952303 5.916141 25 C 3.989468 7.100011 7.664069 6.408920 7.374513 26 C 4.706027 8.062817 9.010724 7.374344 8.331370 27 C 6.081259 9.114430 10.044805 8.708766 9.670904 28 C 6.767043 9.315566 9.914336 9.180213 10.145695 29 C 6.299632 8.506728 8.714318 8.433877 9.385727 30 C 4.982981 7.370734 7.506928 7.048778 7.999739 31 C 8.198038 10.560852 11.166568 10.608406 11.573451 32 H 7.361095 6.764481 5.441373 4.592288 3.648920 33 H 7.420956 7.282021 2.761494 4.940043 4.601731 34 H 3.020899 2.591968 4.485390 2.428894 2.780225 35 H 6.241907 2.669732 4.491320 6.024022 6.347781 36 H 3.734614 5.610695 3.030646 3.326957 4.057060 37 H 2.446276 6.588340 8.087919 5.294069 6.157612 38 H 4.433332 8.166239 9.363993 7.229420 8.159339 39 H 6.778409 9.926414 11.065479 9.500546 10.452925 40 H 7.123325 8.915668 8.841443 9.050098 9.981229 41 H 4.919313 6.875241 6.569966 6.601843 7.521218 42 H 5.274625 6.506251 2.259322 3.352478 3.524232 43 H 4.702369 6.971456 3.832249 2.599079 2.703597 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181991 6.620936 6.150787 0.000000 10 N 15.678317 14.237923 13.681777 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811968 15.410901 12 C 1.322655 2.200078 1.340549 7.194396 14.602510 13 C 3.609829 2.432717 1.452929 4.912328 12.370970 14 C 4.480624 2.871161 2.438414 3.779513 11.382496 15 C 4.923505 3.735776 3.286256 3.585358 10.939884 16 C 5.545503 4.219097 4.204078 3.989378 11.057410 17 C 6.140363 5.177275 5.143635 4.763483 11.238184 18 C 6.414937 5.851367 5.517217 5.014612 11.064600 19 C 5.670265 5.359338 4.752779 4.981011 11.298267 20 C 4.764364 4.266121 3.537184 4.479217 11.388771 21 C 5.778413 4.332115 3.760721 2.408605 9.954179 22 C 7.084290 5.394088 5.047188 1.301525 8.877407 23 C 9.193511 7.256052 7.183717 2.306980 7.768296 24 C 9.300255 7.567235 7.257601 1.376982 6.865846 25 C 10.626952 8.980616 8.586862 2.459327 5.390087 26 C 11.805658 10.039960 9.744851 3.737050 4.831788 27 C 13.039109 11.342127 10.982058 4.876595 3.509242 28 C 13.212419 11.691298 11.193842 5.074558 2.595220 29 C 12.178950 10.804410 10.209463 4.229188 3.510289 30 C 10.852779 9.431019 8.869498 2.845657 4.833025 31 C 14.570686 13.097424 12.564490 6.476491 1.159833 32 H 2.150652 2.100278 3.131275 8.562969 16.160910 33 H 2.150385 3.228120 2.128975 7.341937 14.525096 34 H 5.852849 4.200527 4.460021 4.096912 11.170339 35 H 7.452118 6.933218 6.600135 5.442082 10.772155 36 H 6.027943 4.878730 4.035733 2.571396 9.727527 37 H 10.054198 8.034315 8.076758 3.349824 7.731182 38 H 11.849561 9.953467 9.787618 4.091071 5.633147 39 H 13.949273 12.179288 11.880676 5.839042 3.491191 40 H 12.494389 11.279020 10.588671 4.862110 3.493132 41 H 10.075945 8.806486 8.150520 2.478998 5.649358 42 H 3.933459 3.307650 2.068635 4.962784 12.160899 43 H 4.155117 2.793257 2.085096 5.134233 12.484693 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056600 3.614561 1.517768 0.000000 15 C 4.658313 4.122786 2.692127 1.572099 0.000000 16 C 5.043891 5.040792 3.893801 2.590433 1.479085 17 C 5.771218 5.741018 4.991035 3.827763 2.451106 18 C 6.345647 5.883218 5.310168 4.373755 2.813111 19 C 5.827600 4.972179 4.517280 3.896144 2.435376 20 C 4.883516 3.909811 3.185585 2.686997 1.469433 21 C 5.477262 4.792696 2.598770 1.469024 1.584592 22 C 6.610916 6.176939 3.886066 2.620847 2.680472 23 C 8.506922 8.407934 6.088533 4.794253 4.887763 24 C 8.796816 8.380961 6.046681 4.835978 4.718618 25 C 10.195681 9.652202 7.329813 6.190553 5.946523 26 C 11.283948 10.869293 8.494520 7.334194 7.186328 27 C 12.574852 12.062253 9.703788 8.585245 8.353591 28 C 12.881638 12.172034 9.897555 8.852863 8.474871 29 C 11.949173 11.105979 8.924909 7.939427 7.460838 30 C 10.585369 9.802730 7.597366 6.570188 6.130769 31 C 14.277588 13.508683 11.258760 10.247891 9.829920 32 H 1.080213 3.136533 4.463221 4.873030 5.426494 33 H 3.150503 1.079563 2.876452 4.063526 4.430826 34 H 5.115697 5.456991 4.160559 2.759298 2.219280 35 H 7.404701 6.933294 6.349494 5.375713 3.807095 36 H 5.950308 4.890342 2.756747 2.177707 2.211852 37 H 9.280719 9.331927 7.031400 5.735403 5.865086 38 H 11.217493 10.981430 8.580649 7.388326 7.382912 39 H 13.427811 12.997903 10.609369 9.477106 9.302792 40 H 12.372925 11.386705 9.318713 8.419661 7.841519 41 H 9.908135 8.997579 6.901899 5.948625 5.402190 42 H 4.145739 2.666378 1.086333 2.176649 2.907515 43 H 3.904298 3.175109 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775085 2.382838 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639517 3.734475 4.059045 3.642742 2.644891 22 C 3.100368 4.137609 4.645959 4.582733 3.860396 23 C 4.748863 5.594365 6.315835 6.620381 6.126063 24 C 4.818043 5.539010 5.952700 6.136298 5.728104 25 C 6.054284 6.589480 6.809272 7.017298 6.771108 26 C 7.169442 7.705087 8.034707 8.338884 8.098533 27 C 8.358064 8.781941 8.976276 9.282899 9.144494 28 C 8.590064 8.895878 8.862516 9.090436 9.059061 29 C 7.693862 7.958998 7.776808 7.902354 7.901656 30 C 6.385670 6.755734 6.674074 6.776206 6.670630 31 C 9.946654 10.176188 10.057258 10.289172 10.331909 32 H 5.571640 6.224328 6.926070 6.563655 5.725624 33 H 5.521571 6.133494 6.029430 4.941131 3.929311 34 H 1.082038 2.111833 3.397737 3.856980 3.429581 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478727 4.387717 4.375356 3.699578 2.711159 37 H 5.577780 6.368248 7.177152 7.587420 7.136479 38 H 7.268671 7.894748 8.405303 8.762415 8.441839 39 H 9.242488 9.676311 9.941809 10.298887 10.152365 40 H 8.154030 8.316051 7.947224 7.997423 8.091939 41 H 5.794715 6.125598 5.889322 5.866596 5.780915 42 H 4.305707 5.247929 5.271400 4.269420 2.964861 43 H 4.680009 5.878808 6.294716 5.551955 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093610 4.721438 3.029357 2.508523 1.400482 27 C 7.279006 5.973963 4.410655 3.779734 2.421918 28 C 7.450539 6.309413 5.210181 4.270647 2.794868 29 C 6.490753 5.521081 4.950602 3.765181 2.421881 30 C 5.131193 4.136215 3.768392 2.486044 1.399935 31 C 8.828704 7.727474 6.621499 5.706019 4.230254 32 H 6.302772 7.324387 9.050047 9.460067 10.887569 33 H 5.009489 6.461464 8.796821 8.608596 9.784773 34 H 2.960623 3.076403 4.312606 4.685113 6.013800 35 H 4.893724 5.287766 6.708838 6.258250 6.923983 36 H 1.085133 2.128777 4.479196 3.910625 4.947734 37 H 4.931998 3.482963 1.080081 2.211013 2.943517 38 H 6.288632 4.840916 2.738265 2.738073 2.162428 39 H 8.220256 6.865737 5.072241 4.653622 3.404636 40 H 6.951536 6.156801 5.889982 4.632703 3.404676 41 H 4.481563 3.742410 4.034332 2.678142 2.147181 42 H 2.758271 4.153796 6.487362 6.216875 7.367791 43 H 3.078042 4.113088 6.091158 6.147146 7.433757 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918119 13.235188 13.610275 12.727632 11.354132 33 H 11.055606 12.180034 12.174873 11.039762 9.791895 34 H 6.984639 8.246236 8.652046 7.900019 6.573160 35 H 8.102895 8.923347 8.717308 7.641397 6.671309 36 H 6.251253 7.320116 7.320565 6.249430 4.962123 37 H 2.923498 4.253715 5.283555 5.303810 4.304208 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610086 9.730564 9.775272 8.706432 7.439659 43 H 8.502354 9.727592 10.008344 9.124603 7.809151 31 32 33 34 35 31 C 0.000000 32 H 15.019089 0.000000 33 H 13.463580 4.165985 0.000000 34 H 10.040029 5.510452 6.080538 0.000000 35 H 9.822193 7.950833 7.025815 4.190722 0.000000 36 H 8.638317 6.873440 4.873714 3.970077 5.143673 37 H 6.623480 9.745323 9.774921 5.015286 7.510484 38 H 4.583317 11.782592 11.261577 6.924071 8.543999 39 H 2.675138 14.051051 13.152251 9.050234 9.876242 40 H 2.676101 13.192904 11.226386 8.483380 7.734820 41 H 4.596811 10.721477 8.920113 6.136614 5.917681 42 H 11.083050 5.194896 2.573190 4.782275 6.256882 43 H 11.371405 4.811157 3.529799 4.757746 7.318236 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589667 2.280472 0.000000 39 H 8.309997 4.707679 2.454498 0.000000 40 H 6.579943 6.321479 4.956013 4.302101 0.000000 41 H 4.182915 4.775450 4.295504 4.955130 2.476303 42 H 2.492783 7.493909 8.823868 10.686083 8.984389 43 H 3.219974 6.969498 8.507374 10.579529 9.580670 41 42 43 41 H 0.000000 42 H 6.645246 0.000000 43 H 7.209430 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251299 0.0642733 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1512297034 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1171039160 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000002 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1698 220. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1313. Iteration 1 A^-1*A deviation from orthogonality is 3.61D-15 for 1955 1832. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001745 -0.000000275 0.000000145 2 9 -0.000000143 -0.000002578 -0.000000189 3 9 -0.000001467 0.000001067 -0.000000039 4 8 0.000001512 0.000000479 0.000000215 5 1 0.000001728 0.000000679 0.000000197 6 7 0.000000359 0.000001843 0.000000207 7 7 0.000001386 0.000001334 0.000000211 8 7 0.000000567 0.000001780 0.000000192 9 7 -0.000000030 0.000000061 0.000000011 10 7 -0.000001811 -0.000001380 -0.000000212 11 6 0.000001234 0.000001386 0.000000145 12 6 0.000000032 0.000002133 0.000000170 13 6 0.000000439 0.000001858 0.000000185 14 6 0.000000749 0.000001042 0.000000086 15 6 -0.000000269 -0.000000014 -0.000000005 16 6 0.000000152 -0.000000964 -0.000000063 17 6 -0.000000516 -0.000001626 -0.000000160 18 6 -0.000001512 -0.000001499 -0.000000261 19 6 -0.000001830 -0.000000536 -0.000000209 20 6 -0.000001104 0.000000278 -0.000000082 21 6 -0.000000065 0.000000642 0.000000052 22 6 0.000000545 0.000000098 0.000000007 23 6 0.000001418 -0.000000712 0.000000100 24 6 0.000000515 -0.000000470 -0.000000002 25 6 0.000000033 -0.000000661 -0.000000042 26 6 0.000000570 -0.000001002 0.000000041 27 6 0.000000131 -0.000001086 -0.000000053 28 6 -0.000000938 -0.000000998 -0.000000067 29 6 -0.000001514 -0.000000776 -0.000000120 30 6 -0.000001004 -0.000000450 -0.000000109 31 6 -0.000001300 -0.000001354 -0.000000445 32 1 0.000001743 0.000001065 0.000000232 33 1 -0.000000665 0.000002505 0.000000114 34 1 0.000000907 -0.000001103 0.000000006 35 1 -0.000002013 -0.000002059 -0.000000324 36 1 -0.000000545 0.000001166 0.000000015 37 1 0.000002008 -0.000001070 0.000000110 38 1 0.000001387 -0.000001087 0.000000038 39 1 0.000000554 -0.000001431 -0.000000072 40 1 -0.000002262 -0.000000614 -0.000000268 41 1 -0.000001417 -0.000000261 -0.000000152 42 1 -0.000000294 0.000002192 0.000000134 43 1 0.000000981 0.000002399 0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002578 RMS 0.000001010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000039 Search for a local minimum. Step number 177 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= 7.28D-12 DEPred=-8.92D-12 R=-8.16D-01 Trust test=-8.16D-01 RLast= 2.38D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-2.61343816D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846784D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56015 -0.00000 0.00000 0.00000 0.00000 2.56015 R8 2.49946 0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 0.00000 0.00000 -0.00000 -0.00000 2.79507 R24 2.77683 0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 0.00000 0.00000 0.00000 0.00000 2.54456 R27 2.04476 -0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 -0.00000 0.00000 -0.00000 -0.00000 2.73732 R29 2.55281 -0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 -0.00000 0.00000 0.00000 0.00000 2.79148 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86583 -0.00000 0.00000 0.00000 0.00000 1.86583 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 -0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94977 -0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 -0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 0.00000 0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87636 0.00000 0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 -0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 -0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00703 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 -0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 0.00000 0.00000 -0.00000 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2.10217 A63 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A64 2.08883 0.00000 0.00000 -0.00000 -0.00000 2.08883 A65 2.09943 -0.00000 0.00000 0.00000 0.00000 2.09943 A66 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A67 2.09649 0.00000 0.00000 0.00000 0.00000 2.09649 A68 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A69 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 0.00000 0.00000 -0.00000 -0.00000 2.08892 A71 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A72 2.09956 -0.00000 0.00000 0.00000 0.00000 2.09956 A73 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A74 2.07937 0.00000 0.00000 -0.00000 -0.00000 2.07937 A75 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A76 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A77 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D1 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D2 3.13355 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D3 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00838 D4 3.12251 -0.00000 0.00000 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0.00000 0.00000 0.00000 2.44759 D42 -0.10265 -0.00000 0.00000 0.00000 0.00000 -0.10265 D43 0.07933 0.00000 0.00000 -0.00000 -0.00000 0.07933 D44 2.67346 0.00000 0.00000 -0.00000 -0.00000 2.67345 D45 -2.39486 0.00000 0.00000 -0.00000 -0.00000 -2.39486 D46 0.19927 0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89190 0.00000 0.00000 0.00000 0.00000 -2.89190 D48 0.26651 0.00000 0.00000 0.00000 0.00000 0.26651 D49 -0.27040 -0.00000 0.00000 0.00000 0.00000 -0.27040 D50 2.88800 0.00000 0.00000 0.00000 0.00000 2.88801 D51 2.28729 -0.00000 0.00000 0.00000 0.00000 2.28729 D52 -0.83749 -0.00000 0.00000 0.00000 0.00000 -0.83749 D53 0.05086 0.00000 0.00000 -0.00000 -0.00000 0.05086 D54 3.08345 0.00000 0.00000 -0.00000 -0.00000 3.08344 D55 -2.52204 0.00000 0.00000 -0.00000 -0.00000 -2.52204 D56 0.51054 -0.00000 0.00000 -0.00000 -0.00000 0.51054 D57 1.21010 0.00000 0.00000 -0.00000 -0.00000 1.21009 D58 -2.04051 0.00000 0.00000 -0.00000 -0.00000 -2.04051 D59 -0.22674 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00002 0.00002 -1.89091 D79 -2.68231 0.00000 0.00000 0.00002 0.00002 -2.68229 D80 0.44308 0.00000 0.00000 0.00002 0.00002 0.44310 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D83 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12163 D84 0.00998 -0.00000 0.00000 0.00000 0.00000 0.00999 D85 -2.95344 0.00000 0.00000 0.00002 0.00002 -2.95342 D86 0.18856 0.00000 0.00000 0.00002 0.00002 0.18857 D87 0.19855 0.00000 0.00000 0.00002 0.00002 0.19857 D88 -2.94264 0.00000 0.00000 0.00002 0.00002 -2.94262 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02164 0.00000 0.00000 0.00000 0.00000 0.02164 D91 0.00882 0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12035 0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-8.469564D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702929 5.253405 7.300002 2 9 0 -1.095080 8.018789 3.886713 3 9 0 3.921156 9.708277 4.018116 4 8 0 3.114594 5.637896 4.848969 5 1 0 3.291228 5.419320 3.912278 6 7 0 5.238987 7.464273 0.932054 7 7 0 4.373451 6.037479 2.444552 8 7 0 4.968074 7.082783 3.068132 9 7 0 2.058803 7.509270 8.470580 10 7 0 -0.511771 9.399519 15.388653 11 6 0 4.559852 6.315738 1.166674 12 6 0 5.473095 7.920333 2.151324 13 6 0 4.956318 7.167499 4.518541 14 6 0 3.554953 6.926140 5.049145 15 6 0 2.442649 8.032172 4.944398 16 6 0 1.083260 7.559968 4.602671 17 6 0 0.139095 8.436394 4.210800 18 6 0 0.379457 9.855994 4.369502 19 6 0 1.668218 10.259576 4.336136 20 6 0 2.682313 9.397534 4.456976 21 6 0 3.103901 7.548825 6.300883 22 6 0 2.323043 6.880674 7.361972 23 6 0 1.047616 5.474319 8.868874 24 6 0 1.335576 6.724867 9.341060 25 6 0 0.939873 7.282832 10.648885 26 6 0 0.403882 6.470877 11.656254 27 6 0 0.026665 7.010271 12.875418 28 6 0 0.187849 8.381333 13.106331 29 6 0 0.728832 9.202118 12.110839 30 6 0 1.100473 8.651707 10.894259 31 6 0 -0.199060 8.944605 14.368615 32 1 0 4.193028 5.666435 0.385196 33 1 0 5.989610 8.831712 2.412199 34 1 0 0.852066 6.506217 4.686117 35 1 0 -0.453305 10.488422 4.671891 36 1 0 3.744910 8.323831 6.708298 37 1 0 0.485912 4.683632 9.344139 38 1 0 0.287521 5.404399 11.498602 39 1 0 -0.386108 6.374518 13.650266 40 1 0 0.854267 10.263556 12.291985 41 1 0 1.519913 9.281016 10.118600 42 1 0 5.344820 8.140557 4.805494 43 1 0 5.602132 6.386914 4.928606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208334 0.000000 3 F 5.961308 5.294738 0.000000 4 O 2.854504 4.931120 4.231886 0.000000 5 H 3.745249 5.098784 4.336262 0.977940 0.000000 6 N 7.611990 7.011269 4.036832 4.815695 4.105768 7 N 5.596593 5.992516 4.019383 2.743285 1.925499 8 N 5.649471 6.189347 2.981900 2.948638 2.508288 9 N 2.566286 5.587345 5.303624 4.211033 5.163805 10 N 9.355289 11.599193 12.208001 11.763727 12.728393 11 C 6.848961 6.502096 4.477497 4.013420 3.154571 12 C 6.916324 6.794276 3.014991 4.248451 3.757202 13 C 4.688797 6.143559 2.788825 2.416778 2.489219 14 C 3.360712 4.916089 2.989551 1.376066 1.905919 15 C 3.717203 3.692479 2.419361 2.488608 2.934681 16 C 3.602751 2.338435 3.607019 2.807373 3.151847 17 C 4.703207 1.342615 3.994846 4.134301 4.373534 18 C 5.614556 2.404717 3.562151 5.050071 5.326495 19 C 5.817856 3.585934 2.341109 4.869797 5.122685 20 C 5.120136 4.061384 1.350515 3.804655 4.061239 21 C 2.868782 4.866264 3.246870 2.399962 3.205514 22 C 1.742523 5.005627 4.661618 2.913114 3.869539 23 C 1.714526 5.990610 7.050779 4.523139 5.441017 24 C 2.542846 6.110010 6.627194 4.952302 5.916139 25 C 3.989467 7.099974 7.664067 6.408920 7.374512 26 C 4.706027 8.062796 9.010722 7.374343 8.331368 27 C 6.081258 9.114397 10.044804 8.708765 9.670903 28 C 6.767042 9.315508 9.914333 9.180213 10.145694 29 C 6.299632 8.506655 8.714315 8.433878 9.385726 30 C 4.982980 7.370667 7.506926 7.048778 7.999737 31 C 8.198037 10.560788 11.166566 10.608406 11.573449 32 H 7.361095 6.764486 5.441370 4.592287 3.648919 33 H 7.420952 7.282023 2.761492 4.940043 4.601731 34 H 3.020910 2.591968 4.485391 2.428896 2.780231 35 H 6.241931 2.669731 4.491320 6.024023 6.347782 36 H 3.734610 5.610694 3.030649 3.326957 4.057061 37 H 2.446277 6.588346 8.087922 5.294067 6.157609 38 H 4.433331 8.166240 9.363992 7.229418 8.159338 39 H 6.778409 9.926391 11.065477 9.500545 10.452924 40 H 7.123324 8.915578 8.841439 9.050099 9.981227 41 H 4.919312 6.875159 6.569963 6.601843 7.521215 42 H 5.274617 6.506251 2.259321 3.352478 3.524232 43 H 4.702355 6.971456 3.832248 2.599079 2.703597 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181991 6.620935 6.150789 0.000000 10 N 15.678318 14.237924 13.681784 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410898 12 C 1.322655 2.200078 1.340549 7.194398 14.602517 13 C 3.609829 2.432717 1.452929 4.912333 12.370984 14 C 4.480625 2.871161 2.438414 3.779513 11.382498 15 C 4.923506 3.735777 3.286257 3.585349 10.939868 16 C 5.545507 4.219100 4.204081 3.989358 11.057373 17 C 6.140366 5.177277 5.143636 4.763461 11.238133 18 C 6.414937 5.851366 5.517216 5.014595 11.064554 19 C 5.670263 5.359336 4.752778 4.981001 11.298238 20 C 4.764363 4.266119 3.537183 4.479210 11.388755 21 C 5.778413 4.332114 3.760720 2.408606 9.954181 22 C 7.084290 5.394087 5.047188 1.301525 8.877407 23 C 9.193509 7.256049 7.183715 2.306981 7.768294 24 C 9.300254 7.567233 7.257602 1.376982 6.865846 25 C 10.626952 8.980615 8.586865 2.459327 5.390087 26 C 11.805656 10.039958 9.744851 3.737049 4.831788 27 C 13.039108 11.342127 10.982060 4.876595 3.509241 28 C 13.212419 11.691298 11.193848 5.074559 2.595220 29 C 12.178950 10.804411 10.209472 4.229189 3.510289 30 C 10.852779 9.431020 8.869506 2.845659 4.833025 31 C 14.570686 13.097424 12.564496 6.476491 1.159833 32 H 2.150652 2.100278 3.131275 8.562966 16.160902 33 H 2.150385 3.228120 2.128975 7.341940 14.525106 34 H 5.852857 4.200533 4.460026 4.096888 11.170297 35 H 7.452117 6.933217 6.600134 5.442064 10.772099 36 H 6.027943 4.878730 4.035733 2.571402 9.727538 37 H 10.054196 8.034312 8.076755 3.349824 7.731178 38 H 11.849558 9.953464 9.787614 4.091068 5.633147 39 H 13.949271 12.179287 11.880677 5.839041 3.491191 40 H 12.494390 11.279022 10.588683 4.862112 3.493132 41 H 10.075945 8.806487 8.150530 2.479002 5.649358 42 H 3.933459 3.307650 2.068635 4.962791 12.160917 43 H 4.155117 2.793258 2.085096 5.134243 12.484718 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056600 3.614562 1.517768 0.000000 15 C 4.658315 4.122787 2.692127 1.572100 0.000000 16 C 5.043895 5.040795 3.893802 2.590433 1.479085 17 C 5.771220 5.741020 4.991036 3.827763 2.451106 18 C 6.345647 5.883217 5.310168 4.373756 2.813112 19 C 5.827598 4.972177 4.517280 3.896145 2.435376 20 C 4.883515 3.909810 3.185584 2.686997 1.469433 21 C 5.477262 4.792696 2.598769 1.469024 1.584591 22 C 6.610915 6.176939 3.886066 2.620847 2.680470 23 C 8.506919 8.407932 6.088531 4.794252 4.887764 24 C 8.796814 8.380961 6.046684 4.835977 4.718612 25 C 10.195678 9.652204 7.329819 6.190554 5.946513 26 C 11.283946 10.869293 8.494522 7.334193 7.186322 27 C 12.574850 12.062255 9.703792 8.585245 8.353582 28 C 12.881635 12.172038 9.897567 8.852865 8.474856 29 C 11.949170 11.105987 8.924926 7.939430 7.460819 30 C 10.585366 9.802736 7.597381 6.570191 6.130751 31 C 14.277585 13.508688 11.258774 10.247893 9.829905 32 H 1.080213 3.136533 4.463221 4.873030 5.426496 33 H 3.150503 1.079563 2.876452 4.063526 4.430827 34 H 5.115705 5.456996 4.160561 2.759298 2.219280 35 H 7.404700 6.933293 6.349494 5.375714 3.807095 36 H 5.950308 4.890342 2.756746 2.177708 2.211852 37 H 9.280717 9.331925 7.031396 5.735401 5.865088 38 H 11.217491 10.981426 8.580644 7.388322 7.382910 39 H 13.427809 12.997902 10.609370 9.477105 9.302786 40 H 12.372922 11.386715 9.318736 8.419666 7.841497 41 H 9.908132 8.997587 6.901919 5.948629 5.402168 42 H 4.145740 2.666378 1.086333 2.176649 2.907514 43 H 3.904299 3.175109 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639515 3.734474 4.059047 3.642745 2.644892 22 C 3.100362 4.137605 4.645959 4.582735 3.860397 23 C 4.748862 5.594368 6.315842 6.620389 6.126067 24 C 4.818028 5.538994 5.952690 6.136293 5.728100 25 C 6.054261 6.589452 6.809250 7.017285 6.771100 26 C 7.169429 7.705073 8.034698 8.338880 8.098529 27 C 8.358044 8.781917 8.976258 9.282888 9.144487 28 C 8.590031 8.895835 8.862478 9.090413 9.059048 29 C 7.693820 7.958941 7.776755 7.902321 7.901638 30 C 6.385630 6.755681 6.674026 6.776176 6.670614 31 C 9.946619 10.176140 10.057215 10.289145 10.331894 32 H 5.571644 6.224330 6.926068 6.563652 5.725623 33 H 5.521573 6.133495 6.029429 4.941129 3.929310 34 H 1.082038 2.111833 3.397737 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478725 4.387717 4.375358 3.699582 2.711162 37 H 5.577782 6.368255 7.177164 7.587430 7.136485 38 H 7.268669 7.894750 8.405310 8.762420 8.441840 39 H 9.242474 9.676295 9.941798 10.298881 10.152360 40 H 8.153980 8.315981 7.947156 7.997379 8.091916 41 H 5.794665 6.125532 5.889259 5.866555 5.780893 42 H 4.305707 5.247928 5.271399 4.269419 2.964860 43 H 4.680010 5.878808 6.294716 5.551955 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864041 3.588689 2.539836 1.475911 0.000000 26 C 6.093609 4.721437 3.029357 2.508522 1.400482 27 C 7.279006 5.973962 4.410655 3.779733 2.421918 28 C 7.450541 6.309413 5.210180 4.270647 2.794868 29 C 6.490757 5.521082 4.950601 3.765181 2.421881 30 C 5.131197 4.136216 3.768391 2.486044 1.399935 31 C 8.828706 7.727474 6.621498 5.706019 4.230254 32 H 6.302772 7.324385 9.050045 9.460064 10.887565 33 H 5.009489 6.461464 8.796820 8.608597 9.784777 34 H 2.960619 3.076393 4.312599 4.685092 6.013771 35 H 4.893726 5.287768 6.708849 6.258241 6.923958 36 H 1.085133 2.128778 4.479196 3.910628 4.947741 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288628 4.840914 2.738267 2.738073 2.162428 39 H 8.220255 6.865736 5.072241 4.653622 3.404636 40 H 6.951541 6.156803 5.889980 4.632703 3.404676 41 H 4.481569 3.742412 4.034330 2.678142 2.147181 42 H 2.758270 4.153796 6.487360 6.216879 7.367799 43 H 3.078041 4.113088 6.091154 6.147151 7.433769 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918116 13.235184 13.610268 12.727624 11.354125 33 H 11.055607 12.180037 12.174881 11.039774 9.791905 34 H 6.984621 8.246212 8.652009 7.899973 6.573117 35 H 8.102885 8.923326 8.717263 7.641333 6.671252 36 H 6.251254 7.320119 7.320575 6.249445 4.962139 37 H 2.923499 4.253714 5.283552 5.303806 4.304205 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610087 9.730569 9.775286 8.706453 7.439678 43 H 8.502358 9.727601 10.008364 9.124632 7.809177 31 32 33 34 35 31 C 0.000000 32 H 15.019082 0.000000 33 H 13.463590 4.165985 0.000000 34 H 10.039989 5.510461 6.080542 0.000000 35 H 9.822141 7.950831 7.025813 4.190722 0.000000 36 H 8.638328 6.873440 4.873714 3.970073 5.143676 37 H 6.623476 9.745320 9.774920 5.015282 7.510500 38 H 4.583317 11.782591 11.261573 6.924065 8.544009 39 H 2.675138 14.051048 13.152252 9.050215 9.876231 40 H 2.676101 13.192895 11.226402 8.483327 7.734736 41 H 4.596811 10.721468 8.920127 6.136563 5.917605 42 H 11.083067 5.194896 2.573190 4.782276 6.256882 43 H 11.371428 4.811157 3.529798 4.757748 7.318236 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589661 2.280477 0.000000 39 H 8.309997 4.707679 2.454499 0.000000 40 H 6.579963 6.321474 4.956013 4.302101 0.000000 41 H 4.182938 4.775446 4.295504 4.955130 2.476303 42 H 2.492782 7.493906 8.823862 10.686085 8.984416 43 H 3.219973 6.969492 8.507366 10.579534 9.580706 41 42 43 41 H 0.000000 42 H 6.645272 0.000000 43 H 7.209464 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251308 0.0642734 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1517980053 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1176722052 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000003 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2426 2271. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2504 1732. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001640 -0.000000217 0.000000048 2 9 -0.000000269 -0.000002639 -0.000000266 3 9 -0.000001409 0.000001126 -0.000000001 4 8 0.000001486 0.000000515 0.000000285 5 1 0.000001751 0.000000687 0.000000147 6 7 0.000000342 0.000001816 0.000000259 7 7 0.000001383 0.000001194 0.000000212 8 7 0.000000560 0.000001852 0.000000192 9 7 0.000000155 -0.000000089 0.000000046 10 7 -0.000001659 -0.000001462 -0.000000352 11 6 0.000001327 0.000001482 0.000000112 12 6 0.000000025 0.000002126 0.000000054 13 6 0.000000329 0.000001808 0.000000252 14 6 0.000000828 0.000001295 0.000000124 15 6 -0.000000490 -0.000000308 -0.000000014 16 6 0.000000169 -0.000000910 -0.000000074 17 6 -0.000000211 -0.000001565 -0.000000105 18 6 -0.000001650 -0.000001583 -0.000000258 19 6 -0.000001956 -0.000000437 -0.000000233 20 6 -0.000000964 0.000000157 -0.000000014 21 6 -0.000000148 0.000000622 0.000000130 22 6 0.000000556 0.000000149 0.000000021 23 6 0.000001366 -0.000000714 0.000000066 24 6 0.000000529 -0.000000329 0.000000024 25 6 -0.000000017 -0.000000649 -0.000000038 26 6 0.000000499 -0.000000958 -0.000000043 27 6 0.000000049 -0.000001364 -0.000000178 28 6 -0.000000829 -0.000001068 -0.000000262 29 6 -0.000001299 -0.000000670 -0.000000290 30 6 -0.000000940 -0.000000526 -0.000000139 31 6 -0.000001582 -0.000001076 0.000000159 32 1 0.000001789 0.000001049 0.000000251 33 1 -0.000000691 0.000002506 0.000000111 34 1 0.000000923 -0.000001060 -0.000000021 35 1 -0.000001973 -0.000002059 -0.000000348 36 1 -0.000000556 0.000001151 -0.000000020 37 1 0.000001982 -0.000001089 0.000000106 38 1 0.000001292 -0.000001059 0.000000022 39 1 0.000000471 -0.000001425 -0.000000040 40 1 -0.000002164 -0.000000588 -0.000000191 41 1 -0.000001358 -0.000000278 -0.000000107 42 1 -0.000000287 0.000002194 0.000000128 43 1 0.000000997 0.000002395 0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002639 RMS 0.000001008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000477 RMS 0.000000128 Search for a local minimum. Step number 178 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 178 DE= 0.00D+00 DEPred=-8.47D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 6.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-4.37787432D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.15476 0.84524 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002224 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 -0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56015 -0.00000 -0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 0.00000 2.49946 R9 2.55993 0.00000 -0.00000 0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 -0.00000 0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 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0.00000 -0.00000 0.02164 D91 0.00882 0.00000 -0.00000 0.00000 -0.00000 0.00882 D92 -3.12035 -0.00000 -0.00000 0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 0.00000 -0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 -0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 -0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 0.00000 0.00000 3.12459 D100 -0.01075 0.00000 0.00000 -0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 -0.00000 0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 -0.00000 0.00000 -0.00419 D105 0.00326 0.00000 -0.00000 0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D108 -0.00183 0.00000 -0.00000 0.00000 -0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 0.00000 -0.00000 0.00155 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 0.000022 0.000004 NO Predicted change in Energy=-6.355887D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702903 5.253417 7.299993 2 9 0 -1.095080 8.018764 3.886676 3 9 0 3.921144 9.708282 4.018116 4 8 0 3.114599 5.637899 4.848975 5 1 0 3.291237 5.419320 3.912285 6 7 0 5.239001 7.464275 0.932064 7 7 0 4.373464 6.037480 2.444561 8 7 0 4.968080 7.082789 3.068141 9 7 0 2.058796 7.509273 8.470581 10 7 0 -0.511732 9.399510 15.388674 11 6 0 4.559870 6.315737 1.166684 12 6 0 5.473101 7.920339 2.151334 13 6 0 4.956317 7.167509 4.518551 14 6 0 3.554950 6.926145 5.049148 15 6 0 2.442640 8.032170 4.944390 16 6 0 1.083256 7.559958 4.602653 17 6 0 0.139090 8.436377 4.210773 18 6 0 0.379442 9.855979 4.369473 19 6 0 1.668201 10.259568 4.336116 20 6 0 2.682300 9.397533 4.456967 21 6 0 3.103886 7.548832 6.300881 22 6 0 2.323029 6.880681 7.361970 23 6 0 1.047595 5.474329 8.868868 24 6 0 1.335566 6.724871 9.341060 25 6 0 0.939872 7.282834 10.648888 26 6 0 0.403862 6.470881 11.656249 27 6 0 0.026655 7.010273 12.875418 28 6 0 0.187867 8.381330 13.106343 29 6 0 0.728869 9.202112 12.110859 30 6 0 1.100500 8.651703 10.894275 31 6 0 -0.199030 8.944599 14.368632 32 1 0 4.193052 5.666431 0.385206 33 1 0 5.989612 8.831721 2.412209 34 1 0 0.852068 6.506205 4.686099 35 1 0 -0.453326 10.488402 4.671854 36 1 0 3.744888 8.323844 6.708296 37 1 0 0.485887 4.683642 9.344131 38 1 0 0.287477 5.404407 11.498588 39 1 0 -0.386133 6.374522 13.650260 40 1 0 0.854327 10.263545 12.292015 41 1 0 1.519955 9.281010 10.118622 42 1 0 5.344812 8.140570 4.805503 43 1 0 5.602132 6.386929 4.928621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208320 0.000000 3 F 5.961304 5.294738 0.000000 4 O 2.854505 4.931119 4.231887 0.000000 5 H 3.745250 5.098779 4.336263 0.977940 0.000000 6 N 7.611991 7.011260 4.036834 4.815696 4.105769 7 N 5.596595 5.992508 4.019384 2.743285 1.925500 8 N 5.649474 6.189342 2.981901 2.948639 2.508288 9 N 2.566286 5.587370 5.303624 4.211032 5.163805 10 N 9.355290 11.599255 12.208003 11.763726 12.728393 11 C 6.848962 6.502086 4.477499 4.013421 3.154571 12 C 6.916326 6.794270 3.014993 4.248451 3.757203 13 C 4.688803 6.143558 2.788825 2.416777 2.489219 14 C 3.360714 4.916089 2.989550 1.376066 1.905918 15 C 3.717197 3.692479 2.419361 2.488608 2.934679 16 C 3.602741 2.338435 3.607019 2.807372 3.151843 17 C 4.703194 1.342615 3.994846 4.134300 4.373529 18 C 5.614542 2.404717 3.562151 5.050070 5.326492 19 C 5.817846 3.585934 2.341109 4.869797 5.122683 20 C 5.120129 4.061383 1.350515 3.804655 4.061239 21 C 2.868783 4.866266 3.246868 2.399961 3.205513 22 C 1.742523 5.005634 4.661616 2.913114 3.869538 23 C 1.714526 5.990614 7.050776 4.523140 5.441018 24 C 2.542846 6.110033 6.627193 4.952302 5.916140 25 C 3.989468 7.100010 7.664068 6.408919 7.374512 26 C 4.706027 8.062818 9.010723 7.374343 8.331368 27 C 6.081258 9.114429 10.044804 8.708765 9.670903 28 C 6.767043 9.315561 9.914335 9.180212 10.145694 29 C 6.299632 8.506721 8.714317 8.433877 9.385727 30 C 4.982981 7.370728 7.506927 7.048777 7.999738 31 C 8.198038 10.560846 11.166568 10.608405 11.573450 32 H 7.361094 6.764474 5.441372 4.592288 3.648920 33 H 7.420954 7.282019 2.761495 4.940043 4.601731 34 H 3.020901 2.591968 4.485391 2.428895 2.780225 35 H 6.241916 2.669731 4.491320 6.024022 6.347779 36 H 3.734613 5.610695 3.030644 3.326957 4.057060 37 H 2.446277 6.588347 8.087919 5.294068 6.157610 38 H 4.433332 8.166244 9.363992 7.229418 8.159338 39 H 6.778409 9.926415 11.065478 9.500544 10.452924 40 H 7.123324 8.915658 8.841442 9.050098 9.981229 41 H 4.919313 6.875232 6.569965 6.601842 7.521217 42 H 5.274623 6.506251 2.259321 3.352478 3.524232 43 H 4.702365 6.971455 3.832248 2.599079 2.703597 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181990 6.620935 6.150787 0.000000 10 N 15.678317 14.237922 13.681778 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410899 12 C 1.322655 2.200078 1.340549 7.194396 14.602512 13 C 3.609829 2.432717 1.452929 4.912329 12.370973 14 C 4.480624 2.871161 2.438414 3.779513 11.382496 15 C 4.923504 3.735774 3.286256 3.585357 10.939882 16 C 5.545501 4.219095 4.204078 3.989375 11.057404 17 C 6.140359 5.177271 5.143632 4.763482 11.238179 18 C 6.414931 5.851361 5.517214 5.014614 11.064599 19 C 5.670260 5.359333 4.752777 4.981013 11.298267 20 C 4.764362 4.266118 3.537183 4.479217 11.388770 21 C 5.778413 4.332114 3.760720 2.408605 9.954180 22 C 7.084289 5.394087 5.047188 1.301525 8.877407 23 C 9.193510 7.256050 7.183716 2.306980 7.768296 24 C 9.300254 7.567233 7.257601 1.376982 6.865846 25 C 10.626952 8.980615 8.586862 2.459327 5.390087 26 C 11.805657 10.039959 9.744850 3.737050 4.831788 27 C 13.039108 11.342126 10.982058 4.876595 3.509241 28 C 13.212419 11.691298 11.193844 5.074559 2.595220 29 C 12.178950 10.804410 10.209465 4.229188 3.510289 30 C 10.852779 9.431019 8.869500 2.845658 4.833025 31 C 14.570686 13.097423 12.564491 6.476491 1.159833 32 H 2.150652 2.100278 3.131275 8.562967 16.160907 33 H 2.150385 3.228120 2.128975 7.341938 14.525099 34 H 5.852850 4.200527 4.460021 4.096907 11.170331 35 H 7.452111 6.933213 6.600132 5.442085 10.772155 36 H 6.027942 4.878730 4.035733 2.571397 9.727530 37 H 10.054197 8.034313 8.076757 3.349824 7.731180 38 H 11.849560 9.953465 9.787617 4.091070 5.633147 39 H 13.949272 12.179287 11.880676 5.839042 3.491191 40 H 12.494389 11.279020 10.588674 4.862110 3.493132 41 H 10.075945 8.806486 8.150522 2.478999 5.649358 42 H 3.933459 3.307650 2.068635 4.962786 12.160903 43 H 4.155117 2.793258 2.085096 5.134235 12.484698 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056599 3.614561 1.517768 0.000000 15 C 4.658312 4.122786 2.692127 1.572100 0.000000 16 C 5.043889 5.040791 3.893801 2.590433 1.479085 17 C 5.771212 5.741016 4.991035 3.827763 2.451106 18 C 6.345641 5.883214 5.310168 4.373755 2.813112 19 C 5.827594 4.972176 4.517280 3.896145 2.435376 20 C 4.883513 3.909810 3.185585 2.686997 1.469433 21 C 5.477262 4.792696 2.598770 1.469024 1.584592 22 C 6.610914 6.176938 3.886066 2.620847 2.680471 23 C 8.506920 8.407933 6.088532 4.794253 4.887764 24 C 8.796815 8.380960 6.046682 4.835978 4.718617 25 C 10.195679 9.652203 7.329814 6.190553 5.946522 26 C 11.283947 10.869293 8.494520 7.334194 7.186327 27 C 12.574851 12.062254 9.703788 8.585245 8.353590 28 C 12.881636 12.172035 9.897558 8.852864 8.474869 29 C 11.949172 11.105981 8.924913 7.939428 7.460835 30 C 10.585368 9.802732 7.597369 6.570188 6.130766 31 C 14.277587 13.508684 11.258763 10.247892 9.829918 32 H 1.080213 3.136533 4.463221 4.873029 5.426492 33 H 3.150503 1.079563 2.876452 4.063526 4.430827 34 H 5.115697 5.456992 4.160559 2.759298 2.219280 35 H 7.404694 6.933290 6.349494 5.375714 3.807095 36 H 5.950308 4.890342 2.756748 2.177707 2.211852 37 H 9.280717 9.331926 7.031398 5.735402 5.865087 38 H 11.217492 10.981428 8.580648 7.388324 7.382912 39 H 13.427810 12.997902 10.609369 9.477106 9.302791 40 H 12.372924 11.386707 9.318718 8.419663 7.841516 41 H 9.908134 8.997581 6.901903 5.948626 5.402187 42 H 4.145739 2.666378 1.086333 2.176649 2.907515 43 H 3.904299 3.175109 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382838 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639517 3.734475 4.059047 3.642744 2.644891 22 C 3.100368 4.137611 4.645963 4.582736 3.860397 23 C 4.748865 5.594369 6.315841 6.620386 6.126065 24 C 4.818042 5.539012 5.952704 6.136301 5.728104 25 C 6.054281 6.589480 6.809274 7.017301 6.771108 26 C 7.169441 7.705089 8.034712 8.338888 8.098533 27 C 8.358062 8.781941 8.976280 9.282902 9.144494 28 C 8.590060 8.895875 8.862516 9.090438 9.059061 29 C 7.693856 7.958992 7.776806 7.902354 7.901655 30 C 6.385665 6.755729 6.674073 6.776206 6.670629 31 C 9.946649 10.176184 10.057257 10.289172 10.331908 32 H 5.571636 6.224321 6.926061 6.563648 5.725620 33 H 5.521571 6.133493 6.029427 4.941129 3.929311 34 H 1.082038 2.111833 3.397737 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478726 4.387718 4.375358 3.699580 2.711159 37 H 5.577782 6.368254 7.177160 7.587426 7.136482 38 H 7.268672 7.894753 8.405310 8.762420 8.441840 39 H 9.242486 9.676312 9.941814 10.298891 10.152365 40 H 8.154023 8.316044 7.947220 7.997421 8.091937 41 H 5.794708 6.125592 5.889318 5.866594 5.780913 42 H 4.305708 5.247929 5.271400 4.269420 2.964862 43 H 4.680009 5.878807 6.294716 5.551956 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093610 4.721438 3.029357 2.508523 1.400482 27 C 7.279006 5.973963 4.410655 3.779734 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490754 5.521081 4.950602 3.765181 2.421881 30 C 5.131194 4.136215 3.768392 2.486044 1.399935 31 C 8.828705 7.727474 6.621499 5.706019 4.230254 32 H 6.302771 7.324385 9.050046 9.460065 10.887567 33 H 5.009489 6.461464 8.796821 8.608596 9.784774 34 H 2.960622 3.076401 4.312605 4.685109 6.013795 35 H 4.893726 5.287771 6.708847 6.258257 6.923988 36 H 1.085133 2.128778 4.479196 3.910625 4.947735 37 H 4.931998 3.482963 1.080081 2.211013 2.943517 38 H 6.288631 4.840916 2.738265 2.738073 2.162428 39 H 8.220256 6.865737 5.072241 4.653622 3.404636 40 H 6.951537 6.156802 5.889981 4.632703 3.404676 41 H 4.481565 3.742411 4.034331 2.678142 2.147181 42 H 2.758271 4.153796 6.487361 6.216875 7.367793 43 H 3.078043 4.113088 6.091157 6.147146 7.433759 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918117 13.235186 13.610272 12.727629 11.354129 33 H 11.055607 12.180035 12.174875 11.039765 9.791897 34 H 6.984636 8.246232 8.652039 7.900010 6.573153 35 H 8.102902 8.923352 8.717310 7.641395 6.671308 36 H 6.251253 7.320117 7.320567 6.249433 4.962126 37 H 2.923498 4.253714 5.283554 5.303809 4.304207 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610086 9.730565 9.775275 8.706436 7.439663 43 H 8.502355 9.727593 10.008348 9.124609 7.809156 31 32 33 34 35 31 C 0.000000 32 H 15.019087 0.000000 33 H 13.463583 4.165985 0.000000 34 H 10.040021 5.510451 6.080539 0.000000 35 H 9.822194 7.950823 7.025812 4.190722 0.000000 36 H 8.638320 6.873439 4.873714 3.970076 5.143676 37 H 6.623478 9.745321 9.774921 5.015285 7.510495 38 H 4.583317 11.782590 11.261576 6.924069 8.544009 39 H 2.675138 14.051049 13.152252 9.050230 9.876249 40 H 2.676101 13.192901 11.226390 8.483371 7.734815 41 H 4.596811 10.721474 8.920117 6.136605 5.917677 42 H 11.083054 5.194896 2.573190 4.782276 6.256883 43 H 11.371410 4.811158 3.529798 4.757747 7.318236 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589666 2.280473 0.000000 39 H 8.309997 4.707678 2.454498 0.000000 40 H 6.579947 6.321478 4.956013 4.302101 0.000000 41 H 4.182919 4.775450 4.295504 4.955130 2.476303 42 H 2.492784 7.493908 8.823867 10.686084 8.984395 43 H 3.219975 6.969496 8.507372 10.579530 9.580677 41 42 43 41 H 0.000000 42 H 6.645252 0.000000 43 H 7.209437 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251301 0.0642733 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1513331370 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1172073472 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000001 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1914 1856. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2608 590. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001677 -0.000000305 0.000000138 2 9 -0.000000098 -0.000002573 -0.000000191 3 9 -0.000001516 0.000001064 0.000000013 4 8 0.000001499 0.000000504 0.000000201 5 1 0.000001740 0.000000667 0.000000204 6 7 0.000000376 0.000001854 0.000000164 7 7 0.000001419 0.000001354 0.000000216 8 7 0.000000564 0.000001754 0.000000160 9 7 -0.000000012 0.000000033 0.000000092 10 7 -0.000001765 -0.000001408 -0.000000275 11 6 0.000001228 0.000001382 0.000000199 12 6 -0.000000003 0.000002131 0.000000196 13 6 0.000000454 0.000001865 0.000000144 14 6 0.000000716 0.000001003 0.000000106 15 6 -0.000000218 0.000000068 -0.000000036 16 6 0.000000134 -0.000000967 -0.000000065 17 6 -0.000000612 -0.000001656 -0.000000184 18 6 -0.000001478 -0.000001486 -0.000000245 19 6 -0.000001715 -0.000000642 -0.000000172 20 6 -0.000001157 0.000000359 -0.000000176 21 6 -0.000000009 0.000000665 0.000000101 22 6 0.000000515 0.000000097 0.000000008 23 6 0.000001439 -0.000000663 0.000000087 24 6 0.000000497 -0.000000473 0.000000003 25 6 0.000000031 -0.000000653 -0.000000063 26 6 0.000000565 -0.000000982 -0.000000013 27 6 0.000000113 -0.000001232 -0.000000094 28 6 -0.000000903 -0.000001045 -0.000000166 29 6 -0.000001438 -0.000000702 -0.000000237 30 6 -0.000000989 -0.000000503 -0.000000125 31 6 -0.000001414 -0.000001221 -0.000000144 32 1 0.000001757 0.000001057 0.000000226 33 1 -0.000000664 0.000002521 0.000000114 34 1 0.000000905 -0.000001159 0.000000006 35 1 -0.000002049 -0.000002042 -0.000000329 36 1 -0.000000531 0.000001154 0.000000020 37 1 0.000002011 -0.000001058 0.000000092 38 1 0.000001374 -0.000001073 0.000000051 39 1 0.000000544 -0.000001433 -0.000000047 40 1 -0.000002252 -0.000000591 -0.000000244 41 1 -0.000001420 -0.000000263 -0.000000137 42 1 -0.000000289 0.000002196 0.000000136 43 1 0.000000970 0.000002404 0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002573 RMS 0.000001009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000022 Search for a local minimum. Step number 179 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -2.23D-11 DEPred=-6.36D-11 R= 3.51D-01 Trust test= 3.51D-01 RLast= 5.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-4.06287243D-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: 0.99458 0.00542 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 -0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 -0.00000 0.00000 0.00000 2.60039 R7 2.56014 -0.00000 0.00000 0.00000 0.00000 2.56015 R8 2.49946 0.00000 -0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 -0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 -0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 -0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 -0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 0.00000 -0.00000 0.00000 0.00000 2.77605 R23 2.79507 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 0.00000 -0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 -0.00000 0.00000 0.00000 2.99444 R26 2.54456 0.00000 0.00000 0.00000 0.00000 2.54456 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 0.00000 -0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.797723D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702898 5.253418 7.299992 2 9 0 -1.095079 8.018765 3.886669 3 9 0 3.921146 9.708283 4.018119 4 8 0 3.114598 5.637899 4.848975 5 1 0 3.291238 5.419320 3.912286 6 7 0 5.239000 7.464275 0.932066 7 7 0 4.373468 6.037477 2.444563 8 7 0 4.968081 7.082788 3.068143 9 7 0 2.058794 7.509274 8.470581 10 7 0 -0.511726 9.399508 15.388677 11 6 0 4.559873 6.315735 1.166685 12 6 0 5.473099 7.920340 2.151335 13 6 0 4.956316 7.167509 4.518552 14 6 0 3.554949 6.926146 5.049149 15 6 0 2.442639 8.032171 4.944389 16 6 0 1.083256 7.559958 4.602650 17 6 0 0.139090 8.436378 4.210768 18 6 0 0.379442 9.855980 4.369468 19 6 0 1.668202 10.259569 4.336114 20 6 0 2.682300 9.397533 4.456966 21 6 0 3.103885 7.548833 6.300881 22 6 0 2.323026 6.880682 7.361969 23 6 0 1.047591 5.474330 8.868867 24 6 0 1.335563 6.724872 9.341059 25 6 0 0.939871 7.282834 10.648889 26 6 0 0.403864 6.470880 11.656251 27 6 0 0.026659 7.010271 12.875420 28 6 0 0.187870 8.381329 13.106345 29 6 0 0.728868 9.202112 12.110860 30 6 0 1.100498 8.651703 10.894275 31 6 0 -0.199026 8.944597 14.368635 32 1 0 4.193057 5.666427 0.385208 33 1 0 5.989606 8.831724 2.412210 34 1 0 0.852068 6.506205 4.686095 35 1 0 -0.453326 10.488403 4.671848 36 1 0 3.744886 8.323845 6.708296 37 1 0 0.485881 4.683645 9.344129 38 1 0 0.287482 5.404406 11.498590 39 1 0 -0.386126 6.374520 13.650263 40 1 0 0.854325 10.263545 12.292015 41 1 0 1.519950 9.281011 10.118621 42 1 0 5.344812 8.140570 4.805504 43 1 0 5.602131 6.386929 4.928623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208319 0.000000 3 F 5.961303 5.294739 0.000000 4 O 2.854506 4.931119 4.231887 0.000000 5 H 3.745250 5.098779 4.336264 0.977940 0.000000 6 N 7.611989 7.011254 4.036835 4.815694 4.105767 7 N 5.596595 5.992510 4.019389 2.743285 1.925500 8 N 5.649474 6.189341 2.981903 2.948638 2.508287 9 N 2.566286 5.587374 5.303623 4.211032 5.163805 10 N 9.355290 11.599265 12.208001 11.763726 12.728394 11 C 6.848961 6.502084 4.477502 4.013420 3.154571 12 C 6.916325 6.794264 3.014993 4.248450 3.757202 13 C 4.688804 6.143557 2.788825 2.416777 2.489218 14 C 3.360715 4.916089 2.989550 1.376066 1.905919 15 C 3.717196 3.692479 2.419361 2.488608 2.934680 16 C 3.602740 2.338435 3.607020 2.807372 3.151844 17 C 4.703193 1.342615 3.994846 4.134300 4.373530 18 C 5.614541 2.404717 3.562151 5.050070 5.326493 19 C 5.817845 3.585934 2.341109 4.869797 5.122684 20 C 5.120128 4.061384 1.350514 3.804655 4.061239 21 C 2.868783 4.866266 3.246866 2.399961 3.205513 22 C 1.742523 5.005635 4.661614 2.913114 3.869538 23 C 1.714526 5.990616 7.050775 4.523141 5.441018 24 C 2.542846 6.110037 6.627192 4.952302 5.916140 25 C 3.989468 7.100016 7.664066 6.408919 7.374513 26 C 4.706027 8.062827 9.010721 7.374343 8.331368 27 C 6.081259 9.114439 10.044803 8.708765 9.670903 28 C 6.767043 9.315570 9.914334 9.180212 10.145695 29 C 6.299632 8.506727 8.714316 8.433877 9.385727 30 C 4.982981 7.370733 7.506926 7.048777 7.999739 31 C 8.198038 10.560856 11.166566 10.608405 11.573450 32 H 7.361094 6.764474 5.441376 4.592288 3.648920 33 H 7.420953 7.282012 2.761490 4.940042 4.601730 34 H 3.020901 2.591968 4.485391 2.428894 2.780226 35 H 6.241915 2.669731 4.491319 6.024022 6.347779 36 H 3.734613 5.610696 3.030642 3.326957 4.057060 37 H 2.446276 6.588348 8.087918 5.294068 6.157610 38 H 4.433332 8.166253 9.363990 7.229418 8.159338 39 H 6.778409 9.926425 11.065476 9.500544 10.452924 40 H 7.123324 8.915664 8.841440 9.050099 9.981229 41 H 4.919313 6.875235 6.569964 6.601843 7.521218 42 H 5.274624 6.506250 2.259320 3.352478 3.524232 43 H 4.702367 6.971454 3.832248 2.599079 2.703596 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181989 6.620936 6.150787 0.000000 10 N 15.678316 14.237924 13.681778 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410900 12 C 1.322655 2.200078 1.340549 7.194395 14.602510 13 C 3.609829 2.432717 1.452929 4.912329 12.370972 14 C 4.480623 2.871162 2.438414 3.779513 11.382496 15 C 4.923502 3.735777 3.286256 3.585358 10.939884 16 C 5.545498 4.219097 4.204077 3.989378 11.057410 17 C 6.140354 5.177273 5.143631 4.763485 11.238187 18 C 6.414927 5.851364 5.517213 5.014617 11.064607 19 C 5.670257 5.359336 4.752777 4.981015 11.298272 20 C 4.764360 4.266121 3.537183 4.479217 11.388771 21 C 5.778412 4.332115 3.760721 2.408605 9.954179 22 C 7.084288 5.394088 5.047188 1.301525 8.877407 23 C 9.193509 7.256051 7.183716 2.306980 7.768296 24 C 9.300253 7.567234 7.257601 1.376982 6.865846 25 C 10.626951 8.980616 8.586862 2.459327 5.390087 26 C 11.805656 10.039959 9.744850 3.737050 4.831788 27 C 13.039107 11.342127 10.982057 4.876595 3.509242 28 C 13.212418 11.691299 11.193843 5.074559 2.595220 29 C 12.178949 10.804412 10.209465 4.229188 3.510289 30 C 10.852778 9.431020 8.869500 2.845658 4.833025 31 C 14.570685 13.097424 12.564491 6.476491 1.159833 32 H 2.150652 2.100278 3.131275 8.562968 16.160909 33 H 2.150385 3.228120 2.128975 7.341935 14.525096 34 H 5.852846 4.200528 4.460020 4.096910 11.170336 35 H 7.452107 6.933216 6.600131 5.442089 10.772165 36 H 6.027941 4.878731 4.035733 2.571396 9.727528 37 H 10.054195 8.034314 8.076757 3.349824 7.731181 38 H 11.849558 9.953465 9.787615 4.091070 5.633147 39 H 13.949270 12.179287 11.880675 5.839041 3.491191 40 H 12.494389 11.279022 10.588674 4.862111 3.493132 41 H 10.075944 8.806488 8.150523 2.479000 5.649358 42 H 3.933459 3.307650 2.068635 4.962786 12.160901 43 H 4.155118 2.793256 2.085096 5.134234 12.484695 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056599 3.614560 1.517768 0.000000 15 C 4.658312 4.122783 2.692127 1.572100 0.000000 16 C 5.043888 5.040787 3.893801 2.590433 1.479085 17 C 5.771212 5.741011 4.991035 3.827763 2.451106 18 C 6.345640 5.883209 5.310168 4.373755 2.813112 19 C 5.827595 4.972172 4.517280 3.896145 2.435376 20 C 4.883514 3.909807 3.185585 2.686997 1.469433 21 C 5.477262 4.792695 2.598770 1.469024 1.584592 22 C 6.610914 6.176937 3.886066 2.620847 2.680472 23 C 8.506920 8.407932 6.088533 4.794253 4.887764 24 C 8.796815 8.380959 6.046681 4.835978 4.718618 25 C 10.195679 9.652201 7.329813 6.190553 5.946523 26 C 11.283947 10.869291 8.494519 7.334193 7.186329 27 C 12.574851 12.062252 9.703787 8.585244 8.353592 28 C 12.881637 12.172033 9.897557 8.852863 8.474870 29 C 11.949173 11.105980 8.924913 7.939428 7.460837 30 C 10.585368 9.802730 7.597369 6.570189 6.130768 31 C 14.277587 13.508682 11.258762 10.247892 9.829920 32 H 1.080213 3.136532 4.463221 4.873029 5.426494 33 H 3.150503 1.079563 2.876452 4.063524 4.430822 34 H 5.115696 5.456988 4.160559 2.759298 2.219280 35 H 7.404694 6.933285 6.349494 5.375714 3.807095 36 H 5.950308 4.890341 2.756748 2.177707 2.211852 37 H 9.280717 9.331925 7.031398 5.735403 5.865087 38 H 11.217491 10.981426 8.580646 7.388324 7.382913 39 H 13.427809 12.997900 10.609367 9.477105 9.302793 40 H 12.372925 11.386706 9.318718 8.419663 7.841517 41 H 9.908135 8.997580 6.901904 5.948626 5.402188 42 H 4.145739 2.666378 1.086333 2.176649 2.907515 43 H 3.904298 3.175110 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639517 3.734476 4.059047 3.642744 2.644891 22 C 3.100369 4.137612 4.645964 4.582737 3.860397 23 C 4.748866 5.594371 6.315842 6.620387 6.126064 24 C 4.818044 5.539015 5.952707 6.136303 5.728105 25 C 6.054285 6.589485 6.809279 7.017303 6.771109 26 C 7.169445 7.705095 8.034718 8.338892 8.098534 27 C 8.358066 8.781948 8.976287 9.282906 9.144496 28 C 8.590064 8.895881 8.862523 9.090442 9.059062 29 C 7.693860 7.958998 7.776811 7.902357 7.901656 30 C 6.385668 6.755733 6.674077 6.776208 6.670630 31 C 9.946654 10.176191 10.057265 10.289177 10.331910 32 H 5.571637 6.224322 6.926062 6.563650 5.725623 33 H 5.521565 6.133485 6.029420 4.941122 3.929305 34 H 1.082038 2.111833 3.397737 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478727 4.387718 4.375359 3.699580 2.711159 37 H 5.577783 6.368255 7.177160 7.587426 7.136481 38 H 7.268676 7.894759 8.405316 8.762423 8.441841 39 H 9.242492 9.676320 9.941821 10.298895 10.152367 40 H 8.154026 8.316048 7.947224 7.997423 8.091938 41 H 5.794709 6.125594 5.889321 5.866595 5.780914 42 H 4.305708 5.247929 5.271400 4.269420 2.964862 43 H 4.680009 5.878807 6.294716 5.551956 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093609 4.721437 3.029357 2.508523 1.400482 27 C 7.279006 5.973963 4.410655 3.779734 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490754 5.521081 4.950602 3.765181 2.421881 30 C 5.131194 4.136215 3.768392 2.486044 1.399935 31 C 8.828704 7.727474 6.621499 5.706019 4.230254 32 H 6.302772 7.324386 9.050046 9.460066 10.887568 33 H 5.009487 6.461462 8.796819 8.608594 9.784772 34 H 2.960622 3.076402 4.312606 4.685112 6.013798 35 H 4.893727 5.287772 6.708848 6.258260 6.923993 36 H 1.085133 2.128778 4.479196 3.910625 4.947735 37 H 4.931998 3.482963 1.080081 2.211013 2.943517 38 H 6.288630 4.840915 2.738266 2.738073 2.162428 39 H 8.220256 6.865737 5.072241 4.653622 3.404636 40 H 6.951538 6.156802 5.889981 4.632703 3.404676 41 H 4.481565 3.742411 4.034331 2.678142 2.147181 42 H 2.758271 4.153797 6.487362 6.216875 7.367792 43 H 3.078043 4.113088 6.091157 6.147146 7.433758 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918117 13.235187 13.610273 12.727631 11.354131 33 H 11.055604 12.180032 12.174872 11.039763 9.791895 34 H 6.984640 8.246237 8.652043 7.900014 6.573156 35 H 8.102910 8.923361 8.717318 7.641402 6.671314 36 H 6.251252 7.320116 7.320566 6.249432 4.962126 37 H 2.923499 4.253715 5.283554 5.303809 4.304207 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610084 9.730563 9.775274 8.706436 7.439663 43 H 8.502352 9.727591 10.008346 9.124608 7.809156 31 32 33 34 35 31 C 0.000000 32 H 15.019088 0.000000 33 H 13.463580 4.165985 0.000000 34 H 10.040026 5.510451 6.080534 0.000000 35 H 9.822203 7.950825 7.025804 4.190722 0.000000 36 H 8.638319 6.873440 4.873712 3.970076 5.143677 37 H 6.623479 9.745321 9.774919 5.015287 7.510496 38 H 4.583317 11.782590 11.261573 6.924074 8.544017 39 H 2.675138 14.051049 13.152248 9.050236 9.876259 40 H 2.676101 13.192903 11.226388 8.483374 7.734821 41 H 4.596811 10.721476 8.920115 6.136607 5.917681 42 H 11.083053 5.194896 2.573190 4.782276 6.256884 43 H 11.371407 4.811157 3.529801 4.757746 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589664 2.280474 0.000000 39 H 8.309995 4.707679 2.454498 0.000000 40 H 6.579947 6.321477 4.956013 4.302101 0.000000 41 H 4.182920 4.775449 4.295504 4.955130 2.476303 42 H 2.492784 7.493908 8.823864 10.686082 8.984395 43 H 3.219976 6.969496 8.507368 10.579526 9.580677 41 42 43 41 H 0.000000 42 H 6.645253 0.000000 43 H 7.209438 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251300 0.0642733 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1512407926 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1171150041 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000006 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3455 2649. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2060 1761. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 2 cycles NFock= 2 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 0.000001707 -0.000000307 0.000000154 2 9 -0.000000089 -0.000002553 -0.000000165 3 9 -0.000001496 0.000001052 -0.000000055 4 8 0.000001527 0.000000493 0.000000202 5 1 0.000001722 0.000000657 0.000000197 6 7 0.000000440 0.000001803 0.000000171 7 7 0.000001322 0.000001463 0.000000210 8 7 0.000000541 0.000001747 0.000000181 9 7 -0.000000026 0.000000057 0.000000077 10 7 -0.000001793 -0.000001419 -0.000000315 11 6 0.000001173 0.000001348 0.000000153 12 6 0.000000072 0.000002132 0.000000255 13 6 0.000000489 0.000001885 0.000000150 14 6 0.000000683 0.000000961 0.000000073 15 6 -0.000000197 0.000000052 0.000000002 16 6 0.000000152 -0.000000992 -0.000000057 17 6 -0.000000630 -0.000001671 -0.000000208 18 6 -0.000001481 -0.000001431 -0.000000234 19 6 -0.000001822 -0.000000625 -0.000000190 20 6 -0.000001099 0.000000350 -0.000000131 21 6 -0.000000011 0.000000676 0.000000051 22 6 0.000000522 0.000000097 0.000000007 23 6 0.000001427 -0.000000671 0.000000115 24 6 0.000000494 -0.000000492 0.000000002 25 6 0.000000037 -0.000000674 -0.000000050 26 6 0.000000568 -0.000000966 -0.000000029 27 6 0.000000067 -0.000001294 -0.000000137 28 6 -0.000000900 -0.000001049 -0.000000201 29 6 -0.000001382 -0.000000675 -0.000000262 30 6 -0.000000972 -0.000000517 -0.000000122 31 6 -0.000001407 -0.000001177 -0.000000049 32 1 0.000001740 0.000001064 0.000000222 33 1 -0.000000645 0.000002502 0.000000108 34 1 0.000000909 -0.000001121 0.000000005 35 1 -0.000002028 -0.000002063 -0.000000313 36 1 -0.000000531 0.000001172 0.000000034 37 1 0.000002012 -0.000001058 0.000000097 38 1 0.000001336 -0.000001062 0.000000038 39 1 0.000000497 -0.000001422 -0.000000050 40 1 -0.000002223 -0.000000594 -0.000000221 41 1 -0.000001385 -0.000000266 -0.000000114 42 1 -0.000000293 0.000002185 0.000000136 43 1 0.000000971 0.000002406 0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002553 RMS 0.000001006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000053 Search for a local minimum. Step number 180 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 Trust test= 0.00D+00 RLast= 1.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-6.02960908D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846782D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56015 0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 0.00000 0.00000 -0.00000 -0.00000 2.97083 R22 2.77605 0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79507 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86583 -0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 -0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 -0.00000 0.00000 0.00000 0.00000 1.94977 A9 2.00075 -0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 -0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88917 -0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 -0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 -0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 -0.00000 0.00000 -0.00000 -0.00000 2.00703 A23 2.00702 -0.00000 0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 0.00000 0.00000 0.00000 0.00000 2.11061 A26 2.02757 -0.00000 0.00000 0.00000 0.00000 2.02757 A27 2.16568 0.00000 0.00000 -0.00000 -0.00000 2.16568 A28 1.94970 0.00000 0.00000 -0.00000 -0.00000 1.94970 A29 2.07594 -0.00000 0.00000 -0.00000 -0.00000 2.07594 A30 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A31 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A32 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A33 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A34 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A35 2.07580 0.00000 0.00000 -0.00000 -0.00000 2.07580 A36 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A37 2.03575 0.00000 0.00000 -0.00000 -0.00000 2.03575 A38 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06335 A39 2.16898 0.00000 0.00000 0.00000 0.00000 2.16898 A40 2.12818 0.00000 0.00000 0.00000 0.00000 2.12818 A41 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 A42 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A43 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A44 2.19278 -0.00000 0.00000 -0.00000 -0.00000 2.19278 A45 2.02782 0.00000 0.00000 0.00000 0.00000 2.02782 A46 2.13211 -0.00000 0.00000 0.00000 0.00000 2.13211 A47 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A48 1.94509 0.00000 0.00000 -0.00000 -0.00000 1.94508 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19564 -0.00000 0.00000 0.00000 0.00000 2.19564 A51 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A52 1.93193 -0.00000 0.00000 -0.00000 -0.00000 1.93193 A53 2.10260 0.00000 0.00000 -0.00000 -0.00000 2.10260 A54 2.24859 -0.00000 0.00000 0.00000 0.00000 2.24860 A55 1.99686 0.00000 0.00000 0.00000 0.00000 1.99686 A56 2.07788 0.00000 0.00000 -0.00000 -0.00000 2.07788 A57 2.20841 -0.00000 0.00000 0.00000 0.00000 2.20841 A58 2.11860 -0.00000 0.00000 0.00000 0.00000 2.11860 A59 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A60 2.07686 0.00000 0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A62 2.10217 -0.00000 0.00000 0.00000 0.00000 2.10217 A63 2.07330 -0.00000 0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A65 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A66 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A67 2.09649 -0.00000 0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A70 2.08892 -0.00000 0.00000 0.00000 0.00000 2.08892 A71 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A72 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09956 A73 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A74 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A75 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A77 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D1 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D2 3.13355 0.00000 0.00000 0.00001 0.00001 3.13356 D3 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D4 3.12251 -0.00000 0.00000 0.00000 0.00000 3.12251 D5 -0.85005 -0.00000 0.00000 -0.00002 -0.00002 -0.85008 D6 1.68446 0.00000 0.00000 -0.00002 -0.00002 1.68444 D7 2.90724 -0.00000 0.00000 -0.00002 -0.00002 2.90722 D8 -0.00806 -0.00000 0.00000 0.00000 0.00000 -0.00806 D9 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D10 0.00716 0.00000 0.00000 -0.00000 -0.00000 0.00716 D11 -3.13134 -0.00000 0.00000 0.00000 0.00000 -3.13134 D12 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D13 3.11911 -0.00000 0.00000 0.00000 0.00000 3.11911 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13676 0.00000 0.00000 0.00000 0.00000 -3.13676 D16 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D17 3.13432 0.00000 0.00000 -0.00000 -0.00000 3.13432 D18 -3.12111 -0.00000 0.00000 -0.00001 -0.00001 -3.12112 D19 0.01754 0.00000 0.00000 -0.00001 -0.00001 0.01753 D20 -0.84123 0.00000 0.00000 0.00003 0.00003 -0.84120 D21 -2.99319 0.00000 0.00000 0.00003 0.00003 -2.99316 D22 1.21680 0.00000 0.00000 0.00003 0.00003 1.21683 D23 2.27333 0.00000 0.00000 0.00003 0.00003 2.27337 D24 0.12137 0.00000 0.00000 0.00004 0.00004 0.12141 D25 -1.95182 0.00000 0.00000 0.00003 0.00003 -1.95179 D26 -0.00409 -0.00000 0.00000 -0.00000 -0.00000 -0.00409 D27 -3.13128 -0.00000 0.00000 -0.00001 -0.00001 -3.13129 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D30 1.17320 0.00000 0.00000 0.00001 0.00001 1.17321 D31 -1.31925 0.00000 0.00000 0.00001 0.00001 -1.31925 D32 -2.62473 -0.00000 0.00000 0.00001 0.00001 -2.62472 D33 -3.00036 0.00000 0.00000 0.00001 0.00001 -3.00035 D34 0.79037 0.00000 0.00000 0.00001 0.00001 0.79038 D35 -0.51510 -0.00000 0.00000 0.00001 0.00001 -0.51510 D36 -0.90243 0.00000 0.00000 0.00001 0.00001 -0.90242 D37 2.88830 0.00000 0.00000 0.00001 0.00001 2.88831 D38 1.58283 -0.00000 0.00000 0.00001 0.00001 1.58284 D39 -0.03395 0.00000 0.00000 0.00000 0.00000 -0.03395 D40 -2.58419 0.00000 0.00000 0.00000 0.00000 -2.58419 D41 2.44759 0.00000 0.00000 0.00000 0.00000 2.44759 D42 -0.10265 0.00000 0.00000 0.00000 0.00000 -0.10265 D43 0.07933 -0.00000 0.00000 0.00000 0.00000 0.07933 D44 2.67346 0.00000 0.00000 0.00000 0.00000 2.67346 D45 -2.39486 -0.00000 0.00000 0.00000 0.00000 -2.39485 D46 0.19927 0.00000 0.00000 0.00000 0.00000 0.19927 D47 -2.89190 -0.00000 0.00000 -0.00001 -0.00001 -2.89190 D48 0.26651 -0.00000 0.00000 -0.00000 -0.00000 0.26651 D49 -0.27040 -0.00000 0.00000 -0.00001 -0.00001 -0.27041 D50 2.88801 -0.00000 0.00000 -0.00000 -0.00000 2.88800 D51 2.28729 -0.00000 0.00000 -0.00001 -0.00001 2.28728 D52 -0.83749 0.00000 0.00000 -0.00001 -0.00001 -0.83749 D53 0.05086 0.00000 0.00000 0.00001 0.00001 0.05087 D54 3.08344 -0.00000 0.00000 0.00001 0.00001 3.08345 D55 -2.52204 0.00000 0.00000 0.00001 0.00001 -2.52203 D56 0.51054 0.00000 0.00000 0.00001 0.00001 0.51054 D57 1.21009 0.00000 0.00000 0.00001 0.00001 1.21010 D58 -2.04051 0.00000 0.00000 0.00001 0.00001 -2.04051 D59 -0.22674 -0.00000 0.00000 0.00001 0.00001 -0.22673 D60 -2.56738 -0.00000 0.00000 0.00000 0.00000 -2.56738 D61 2.28238 -0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 -0.00000 0.00000 0.00000 0.00000 -0.05827 D63 3.13135 0.00000 0.00000 0.00000 0.00000 3.13135 D64 -0.20465 0.00000 0.00000 0.00000 0.00000 -0.20465 D65 -0.02725 0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 -0.00000 0.00000 0.00000 0.00000 -2.84012 D68 0.47926 -0.00000 0.00000 0.00000 0.00000 0.47927 D69 0.49219 0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47161 0.00000 0.00000 0.00000 0.00000 -2.47161 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 0.00000 -0.00000 -0.00000 2.69418 D73 2.77576 -0.00000 0.00000 -0.00001 -0.00001 2.77575 D74 -0.25339 0.00000 0.00000 -0.00000 -0.00000 -0.25340 D75 -0.06645 0.00000 0.00000 -0.00002 -0.00002 -0.06646 D76 3.05894 0.00000 0.00000 -0.00001 -0.00001 3.05893 D77 1.26686 -0.00000 0.00000 -0.00002 -0.00002 1.26685 D78 -1.89093 0.00000 0.00000 -0.00001 -0.00001 -1.89094 D79 -2.68231 -0.00000 0.00000 -0.00001 -0.00001 -2.68232 D80 0.44308 0.00000 0.00000 -0.00001 -0.00001 0.44307 D81 0.00812 0.00000 0.00000 0.00000 0.00000 0.00812 D82 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D83 -3.12163 0.00000 0.00000 -0.00000 -0.00000 -3.12163 D84 0.00999 -0.00000 0.00000 -0.00000 -0.00000 0.00998 D85 -2.95343 -0.00000 0.00000 -0.00003 -0.00003 -2.95347 D86 0.18856 -0.00000 0.00000 -0.00003 -0.00003 0.18853 D87 0.19856 -0.00000 0.00000 -0.00003 -0.00003 0.19852 D88 -2.94263 -0.00000 0.00000 -0.00003 -0.00003 -2.94266 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02164 0.00000 0.00000 -0.00000 -0.00000 0.02164 D91 0.00882 0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12035 -0.00000 0.00000 -0.00000 -0.00000 -3.12036 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 0.00000 0.00000 0.00000 0.00000 3.12460 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000136 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.353366D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702897 5.253423 7.299992 2 9 0 -1.095087 8.018730 3.886671 3 9 0 3.921124 9.708278 4.018090 4 8 0 3.114610 5.637897 4.848984 5 1 0 3.291237 5.419323 3.912290 6 7 0 5.239024 7.464281 0.932070 7 7 0 4.373447 6.037505 2.444560 8 7 0 4.968082 7.082800 3.068145 9 7 0 2.058799 7.509276 8.470584 10 7 0 -0.511726 9.399512 15.388678 11 6 0 4.559867 6.315758 1.166684 12 6 0 5.473128 7.920339 2.151341 13 6 0 4.956318 7.167519 4.518554 14 6 0 3.554951 6.926149 5.049150 15 6 0 2.442634 8.032162 4.944383 16 6 0 1.083253 7.559940 4.602646 17 6 0 0.139080 8.436352 4.210766 18 6 0 0.379423 9.855956 4.369463 19 6 0 1.668179 10.259552 4.336102 20 6 0 2.682285 9.397525 4.456952 21 6 0 3.103880 7.548839 6.300879 22 6 0 2.323027 6.880685 7.361970 23 6 0 1.047592 5.474334 8.868868 24 6 0 1.335567 6.724874 9.341062 25 6 0 0.939876 7.282836 10.648892 26 6 0 0.403832 6.470889 11.656240 27 6 0 0.026627 7.010280 12.875408 28 6 0 0.187875 8.381331 13.106348 29 6 0 0.728912 9.202107 12.110878 30 6 0 1.100540 8.651699 10.894292 31 6 0 -0.199022 8.944600 14.368637 32 1 0 4.193039 5.666460 0.385204 33 1 0 5.989657 8.831709 2.412220 34 1 0 0.852072 6.506185 4.686094 35 1 0 -0.453348 10.488375 4.671847 36 1 0 3.744874 8.323858 6.708292 37 1 0 0.485883 4.683648 9.344130 38 1 0 0.287418 5.404421 11.498568 39 1 0 -0.386189 6.374534 13.650240 40 1 0 0.854397 10.263535 12.292044 41 1 0 1.520020 9.281001 10.118649 42 1 0 5.344809 8.140582 4.805507 43 1 0 5.602135 6.386941 4.928626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208302 0.000000 3 F 5.961303 5.294734 0.000000 4 O 2.854504 4.931122 4.231885 0.000000 5 H 3.745246 5.098766 4.336252 0.977940 0.000000 6 N 7.611999 7.011280 4.036819 4.815707 4.105782 7 N 5.596592 5.992479 4.019349 2.743284 1.925503 8 N 5.649477 6.189344 2.981887 2.948642 2.508296 9 N 2.566286 5.587379 5.303637 4.211031 5.163802 10 N 9.355290 11.599269 12.208021 11.763725 12.728390 11 C 6.848964 6.502073 4.477466 4.013427 3.154580 12 C 6.916335 6.794299 3.014995 4.248461 3.757216 13 C 4.688806 6.143561 2.788825 2.416777 2.489224 14 C 3.360715 4.916091 2.989550 1.376067 1.905917 15 C 3.717189 3.692480 2.419362 2.488606 2.934667 16 C 3.602728 2.338435 3.607017 2.807373 3.151829 17 C 4.703177 1.342615 3.994843 4.134302 4.373516 18 C 5.614526 2.404718 3.562151 5.050071 5.326480 19 C 5.817832 3.585932 2.341109 4.869795 5.122670 20 C 5.120123 4.061384 1.350514 3.804654 4.061227 21 C 2.868783 4.866264 3.246873 2.399961 3.205510 22 C 1.742523 5.005633 4.661622 2.913113 3.869535 23 C 1.714526 5.990603 7.050781 4.523139 5.441014 24 C 2.542846 6.110035 6.627203 4.952300 5.916136 25 C 3.989467 7.100018 7.664081 6.408918 7.374509 26 C 4.706027 8.062802 9.010735 7.374342 8.331365 27 C 6.081258 9.114418 10.044818 8.708764 9.670900 28 C 6.767043 9.315574 9.914351 9.180211 10.145691 29 C 6.299633 8.506758 8.714335 8.433875 9.385723 30 C 4.982982 7.370766 7.506944 7.048775 7.999735 31 C 8.198038 10.560861 11.166585 10.608404 11.573447 32 H 7.361094 6.764445 5.441331 4.592293 3.648926 33 H 7.420968 7.282070 2.761525 4.940056 4.601746 34 H 3.020890 2.591968 4.485388 2.428896 2.780210 35 H 6.241896 2.669733 4.491320 6.024022 6.347765 36 H 3.734615 5.610693 3.030654 3.326958 4.057060 37 H 2.446276 6.588331 8.087922 5.294066 6.157606 38 H 4.433330 8.166205 9.364003 7.229419 8.159335 39 H 6.778408 9.926389 11.065491 9.500544 10.452920 40 H 7.123325 8.915713 8.841461 9.050096 9.981225 41 H 4.919315 6.875295 6.569983 6.601841 7.521214 42 H 5.274625 6.506256 2.259330 3.352478 3.524236 43 H 4.702372 6.971456 3.832251 2.599076 2.703604 6 7 8 9 10 6 N 0.000000 7 N 2.252230 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181996 6.620927 6.150785 0.000000 10 N 15.678322 14.237914 13.681776 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811964 15.410896 12 C 1.322655 2.200077 1.340549 7.194404 14.602518 13 C 3.609828 2.432719 1.452929 4.912327 12.370970 14 C 4.480629 2.871152 2.438414 3.779513 11.382497 15 C 4.923510 3.735748 3.286251 3.585364 10.939890 16 C 5.545513 4.219066 4.204076 3.989386 11.057417 17 C 6.140375 5.177240 5.143632 4.763491 11.238192 18 C 6.414945 5.851329 5.517212 5.014619 11.064610 19 C 5.670266 5.359299 4.752770 4.981018 11.298278 20 C 4.764362 4.266085 3.537174 4.479226 11.388782 21 C 5.778417 4.332104 3.760720 2.408605 9.954180 22 C 7.084295 5.394080 5.047188 1.301525 8.877407 23 C 9.193518 7.256046 7.183718 2.306980 7.768296 24 C 9.300261 7.567227 7.257600 1.376982 6.865846 25 C 10.626958 8.980608 8.586861 2.459327 5.390087 26 C 11.805665 10.039955 9.744854 3.737052 4.831788 27 C 13.039116 11.342122 10.982061 4.876597 3.509242 28 C 13.212424 11.691290 11.193842 5.074559 2.595220 29 C 12.178953 10.804399 10.209459 4.229186 3.510289 30 C 10.852783 9.431008 8.869493 2.845655 4.833025 31 C 14.570691 13.097415 12.564489 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562962 16.160901 33 H 2.150385 3.228120 2.128975 7.341952 14.525111 34 H 5.852863 4.200503 4.460021 4.096919 11.170344 35 H 7.452126 6.933181 6.600129 5.442088 10.772164 36 H 6.027943 4.878721 4.035732 2.571394 9.727527 37 H 10.054205 8.034311 8.076759 3.349824 7.731181 38 H 11.849570 9.953466 9.787625 4.091075 5.633147 39 H 13.949280 12.179285 11.880682 5.839044 3.491192 40 H 12.494391 11.279007 10.588664 4.862107 3.493132 41 H 10.075947 8.806472 8.150511 2.478994 5.649358 42 H 3.933457 3.307649 2.068635 4.962782 12.160898 43 H 4.155114 2.793271 2.085098 5.134232 12.484694 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537229 0.000000 14 C 4.056597 3.614570 1.517768 0.000000 15 C 4.658297 4.122800 2.692127 1.572098 0.000000 16 C 5.043875 5.040812 3.893802 2.590434 1.479086 17 C 5.771197 5.741043 4.991037 3.827764 2.451107 18 C 6.345622 5.883240 5.310169 4.373754 2.813112 19 C 5.827570 4.972196 4.517279 3.896142 2.435374 20 C 4.883489 3.909824 3.185584 2.686995 1.469434 21 C 5.477257 4.792704 2.598771 1.469025 1.584591 22 C 6.610913 6.176947 3.886066 2.620847 2.680472 23 C 8.506922 8.407942 6.088534 4.794253 4.887762 24 C 8.796814 8.380968 6.046681 4.835978 4.718621 25 C 10.195678 9.652210 7.329812 6.190553 5.946528 26 C 11.283947 10.869303 8.494526 7.334197 7.186327 27 C 12.574850 12.062263 9.703792 8.585247 8.353592 28 C 12.881634 12.172041 9.897555 8.852864 8.474876 29 C 11.949168 11.105984 8.924903 7.939426 7.460848 30 C 10.585364 9.802735 7.597358 6.570186 6.130780 31 C 14.277584 13.508690 11.258760 10.247892 9.829926 32 H 1.080213 3.136533 4.463223 4.873024 5.426470 33 H 3.150503 1.079563 2.876450 4.063540 4.430858 34 H 5.115688 5.457011 4.160561 2.759300 2.219281 35 H 7.404676 6.933316 6.349493 5.375711 3.807094 36 H 5.950303 4.890347 2.756750 2.177708 2.211852 37 H 9.280720 9.331934 7.031400 5.735402 5.865083 38 H 11.217495 10.981443 8.580660 7.388330 7.382907 39 H 13.427810 12.997914 10.609377 9.477109 9.302790 40 H 12.372918 11.386707 9.318703 8.419659 7.841533 41 H 9.908129 8.997581 6.901885 5.948621 5.402207 42 H 4.145738 2.666377 1.086333 2.176649 2.907518 43 H 3.904305 3.175100 1.092950 2.120432 3.562225 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448526 0.000000 19 C 2.775084 2.382837 1.350887 0.000000 20 C 2.440256 2.729900 2.349679 1.336453 0.000000 21 C 2.639517 3.734473 4.059042 3.642739 2.644891 22 C 3.100370 4.137609 4.645959 4.582733 3.860399 23 C 4.748860 5.594360 6.315830 6.620378 6.126063 24 C 4.818047 5.539014 5.952704 6.136301 5.728109 25 C 6.054290 6.589487 6.809279 7.017305 6.771116 26 C 7.169436 7.705077 8.034699 8.338881 8.098536 27 C 8.358060 8.781933 8.976271 9.282899 9.144499 28 C 8.590072 8.895886 8.862526 9.090447 9.059072 29 C 7.693881 7.959023 7.776835 7.902376 7.901673 30 C 6.385691 6.755761 6.674103 6.776228 6.670647 31 C 9.946662 10.176196 10.057268 10.289183 10.331920 32 H 5.571611 6.224292 6.926028 6.563612 5.725587 33 H 5.521609 6.133541 6.029479 4.941177 3.929349 34 H 1.082038 2.111833 3.397737 3.856979 3.429582 35 H 3.307819 2.185032 1.088529 2.160084 3.326910 36 H 3.478727 4.387715 4.375352 3.699575 2.711159 37 H 5.577775 6.368240 7.177146 7.587415 7.136479 38 H 7.268655 7.894724 8.405282 8.762403 8.441838 39 H 9.242477 9.676294 9.941794 10.298881 10.152367 40 H 8.154057 8.316089 7.947264 7.997454 8.091960 41 H 5.794748 6.125644 5.889370 5.866631 5.780939 42 H 4.305712 5.247934 5.271404 4.269424 2.964866 43 H 4.680009 5.878808 6.294716 5.551955 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093613 4.721440 3.029354 2.508523 1.400482 27 C 7.279009 5.973964 4.410654 3.779734 2.421918 28 C 7.450539 6.309413 5.210181 4.270647 2.794868 29 C 6.490751 5.521080 4.950603 3.765181 2.421881 30 C 5.131191 4.136214 3.768394 2.486044 1.399935 31 C 8.828705 7.727474 6.621499 5.706019 4.230254 32 H 6.302764 7.324381 9.050045 9.460062 10.887563 33 H 5.009505 6.461478 8.796834 8.608609 9.784787 34 H 2.960624 3.076405 4.312603 4.685116 6.013805 35 H 4.893719 5.287764 6.708831 6.258252 6.923989 36 H 1.085133 2.128777 4.479198 3.910625 4.947734 37 H 4.931998 3.482963 1.080081 2.211013 2.943518 38 H 6.288637 4.840920 2.738261 2.738074 2.162428 39 H 8.220260 6.865739 5.072238 4.653622 3.404636 40 H 6.951533 6.156799 5.889984 4.632703 3.404676 41 H 4.481558 3.742408 4.034335 2.678143 2.147181 42 H 2.758271 4.153795 6.487362 6.216873 7.367789 43 H 3.078046 4.113089 6.091160 6.147145 7.433756 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399684 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918114 13.235182 13.610267 12.727624 11.354124 33 H 11.055623 12.180051 12.174888 11.039774 9.791906 34 H 6.984632 8.246231 8.652052 7.900036 6.573179 35 H 8.102882 8.923337 8.717317 7.641427 6.671340 36 H 6.251259 7.320121 7.320565 6.249423 4.962115 37 H 2.923494 4.253712 5.283555 5.303813 4.304211 38 H 1.084329 2.131311 3.384799 3.871984 3.401637 39 H 2.146964 1.083953 2.156989 3.407089 3.871833 40 H 3.871875 3.407225 2.156394 1.084066 2.147630 41 H 3.392165 3.871191 3.392692 2.145006 1.083332 42 H 8.610091 9.730568 9.775270 8.706422 7.439649 43 H 8.502364 9.727600 10.008344 9.124594 7.809140 31 32 33 34 35 31 C 0.000000 32 H 15.019081 0.000000 33 H 13.463595 4.165985 0.000000 34 H 10.040035 5.510432 6.080572 0.000000 35 H 9.822203 7.950791 7.025864 4.190723 0.000000 36 H 8.638317 6.873431 4.873725 3.970078 5.143667 37 H 6.623479 9.745321 9.774933 5.015280 7.510475 38 H 4.583317 11.782589 11.261597 6.924053 8.543971 39 H 2.675138 14.051045 13.152270 9.050222 9.876221 40 H 2.676101 13.192895 11.226395 8.483405 7.734867 41 H 4.596811 10.721469 8.920122 6.136645 5.917736 42 H 11.083049 5.194894 2.573190 4.782280 6.256886 43 H 11.371405 4.811167 3.529782 4.757746 7.318235 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589678 2.280461 0.000000 39 H 8.310005 4.707673 2.454498 0.000000 40 H 6.579931 6.321483 4.956013 4.302102 0.000000 41 H 4.182898 4.775456 4.295505 4.955130 2.476302 42 H 2.492784 7.493908 8.823880 10.686092 8.984374 43 H 3.219981 6.969500 8.507391 10.579543 9.580654 41 42 43 41 H 0.000000 42 H 6.645228 0.000000 43 H 7.209410 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251303 0.0642732 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1515365118 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1174107132 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000038 -0.000032 0.000020 Rot= 1.000000 0.000001 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 1225 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1654. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2359 1842. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001596 -0.000000385 0.000000066 2 9 -0.000000253 -0.000002644 -0.000000227 3 9 -0.000001219 0.000001145 -0.000000052 4 8 0.000001612 0.000000652 0.000000130 5 1 0.000001772 0.000000608 0.000000203 6 7 0.000000422 0.000002043 0.000000061 7 7 0.000001358 0.000001121 0.000000270 8 7 0.000000745 0.000001810 0.000000142 9 7 -0.000000048 -0.000000052 -0.000000116 10 7 -0.000001718 -0.000001402 -0.000000188 11 6 0.000001314 0.000001449 0.000000461 12 6 -0.000000139 0.000002031 -0.000000003 13 6 0.000000211 0.000001909 0.000000117 14 6 0.000000441 0.000000855 0.000000151 15 6 -0.000000358 0.000000085 -0.000000100 16 6 0.000000107 -0.000000832 -0.000000032 17 6 -0.000000187 -0.000001652 -0.000000108 18 6 -0.000001639 -0.000001592 -0.000000213 19 6 -0.000001954 -0.000000196 -0.000000283 20 6 -0.000001255 -0.000000099 0.000000065 21 6 0.000000256 0.000000533 0.000000148 22 6 0.000000409 0.000000237 0.000000141 23 6 0.000001553 -0.000000716 -0.000000048 24 6 0.000000531 -0.000000271 0.000000035 25 6 0.000000005 -0.000000581 -0.000000022 26 6 0.000000565 -0.000000959 -0.000000080 27 6 0.000000136 -0.000000945 0.000000057 28 6 -0.000000869 -0.000001107 -0.000000176 29 6 -0.000001556 -0.000000738 -0.000000017 30 6 -0.000000990 -0.000000644 -0.000000140 31 6 -0.000001438 -0.000001286 -0.000000371 32 1 0.000001788 0.000001072 0.000000246 33 1 -0.000000698 0.000002521 0.000000141 34 1 0.000000931 -0.000001043 -0.000000020 35 1 -0.000001936 -0.000002088 -0.000000352 36 1 -0.000000511 0.000001124 0.000000031 37 1 0.000001995 -0.000001112 0.000000119 38 1 0.000001379 -0.000001096 0.000000056 39 1 0.000000565 -0.000001421 -0.000000057 40 1 -0.000002245 -0.000000647 -0.000000248 41 1 -0.000001411 -0.000000257 -0.000000194 42 1 -0.000000300 0.000002228 0.000000138 43 1 0.000001033 0.000002343 0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002644 RMS 0.000001013 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 0.000000075 Search for a local minimum. Step number 181 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -1.27D-11 DEPred=-2.35D-11 R= 5.41D-01 Trust test= 5.41D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-7.50241616D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846823D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56015 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 -0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97083 -0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 -0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99445 R26 2.54456 -0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 0.00000 -0.00000 -0.00000 2.73732 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 -0.00000 1.55394 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86583 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 -0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94977 0.00000 0.00000 0.00000 0.00000 1.94977 A9 2.00075 0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 -0.00000 0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 -0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 -0.00000 0.00000 -0.00000 -0.00000 1.90511 A18 1.96091 -0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00703 0.00000 0.00000 -0.00000 -0.00000 2.00703 A23 2.00702 0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 -0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 -0.00000 0.00000 0.00000 0.00000 2.11061 A26 2.02757 0.00000 0.00000 -0.00000 -0.00000 2.02757 A27 2.16568 -0.00000 0.00000 0.00000 0.00000 2.16568 A28 1.94970 0.00000 0.00000 0.00000 0.00000 1.94971 A29 2.07594 0.00000 0.00000 0.00000 0.00000 2.07594 A30 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A31 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A32 2.08227 -0.00000 0.00000 0.00000 0.00000 2.08227 A33 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A34 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07580 A36 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A37 2.03575 0.00000 0.00000 0.00000 0.00000 2.03576 A38 2.06335 0.00000 0.00000 -0.00000 -0.00000 2.06335 A39 2.16898 -0.00000 0.00000 -0.00000 -0.00000 2.16897 A40 2.12818 -0.00000 0.00000 -0.00000 -0.00000 2.12817 A41 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 A42 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11561 A43 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A44 2.19278 0.00000 0.00000 0.00000 0.00000 2.19279 A45 2.02782 -0.00000 0.00000 -0.00000 -0.00000 2.02782 A46 2.13211 0.00000 0.00000 -0.00000 -0.00000 2.13211 A47 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A48 1.94508 -0.00000 0.00000 0.00000 0.00000 1.94508 A49 1.99223 0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19564 0.00000 0.00000 0.00000 0.00000 2.19564 A51 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A52 1.93193 0.00000 0.00000 0.00000 0.00000 1.93193 A53 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A54 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24860 A55 1.99686 -0.00000 0.00000 -0.00000 -0.00000 1.99686 A56 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A57 2.20841 0.00000 0.00000 0.00000 0.00000 2.20841 A58 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A59 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 -0.00000 0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A62 2.10217 0.00000 0.00000 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-2.04052 D59 -0.22673 -0.00000 0.00000 -0.00001 -0.00001 -0.22674 D60 -2.56738 -0.00000 0.00000 -0.00000 -0.00000 -2.56738 D61 2.28238 -0.00000 0.00000 -0.00000 -0.00000 2.28237 D62 -0.05827 -0.00000 0.00000 -0.00000 -0.00000 -0.05827 D63 3.13135 -0.00000 0.00000 -0.00000 -0.00000 3.13135 D64 -0.20465 -0.00000 0.00000 -0.00000 -0.00000 -0.20466 D65 -0.02725 0.00000 0.00000 0.00000 0.00000 -0.02725 D66 2.91993 0.00000 0.00000 0.00000 0.00000 2.91993 D67 -2.84012 0.00000 0.00000 -0.00000 -0.00000 -2.84012 D68 0.47927 0.00000 0.00000 -0.00000 -0.00000 0.47926 D69 0.49219 0.00000 0.00000 -0.00000 -0.00000 0.49219 D70 -2.47161 0.00000 0.00000 -0.00000 -0.00000 -2.47161 D71 -0.25770 0.00000 0.00000 0.00000 0.00000 -0.25770 D72 2.69418 0.00000 0.00000 0.00000 0.00000 2.69418 D73 2.77575 0.00000 0.00000 0.00001 0.00001 2.77576 D74 -0.25340 0.00000 0.00000 0.00000 0.00000 -0.25339 D75 -0.06646 -0.00000 0.00000 0.00000 0.00000 -0.06646 D76 3.05893 -0.00000 0.00000 -0.00000 -0.00000 3.05893 D77 1.26685 0.00000 0.00000 0.00000 0.00000 1.26685 D78 -1.89094 -0.00000 0.00000 0.00000 0.00000 -1.89094 D79 -2.68232 -0.00000 0.00000 -0.00000 -0.00000 -2.68232 D80 0.44307 -0.00000 0.00000 -0.00000 -0.00000 0.44307 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D83 -3.12163 -0.00000 0.00000 0.00000 0.00000 -3.12163 D84 0.00998 0.00000 0.00000 0.00000 0.00000 0.00998 D85 -2.95347 0.00000 0.00000 0.00002 0.00002 -2.95344 D86 0.18853 0.00000 0.00000 0.00002 0.00002 0.18855 D87 0.19852 0.00000 0.00000 0.00002 0.00002 0.19854 D88 -2.94266 -0.00000 0.00000 0.00002 0.00002 -2.94265 D89 -3.13237 -0.00000 0.00000 -0.00000 -0.00000 -3.13238 D90 0.02164 -0.00000 0.00000 -0.00000 -0.00000 0.02164 D91 0.00882 -0.00000 0.00000 -0.00000 -0.00000 0.00882 D92 -3.12036 0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12460 -0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.272406D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702880 5.253424 7.299986 2 9 0 -1.095078 8.018745 3.886644 3 9 0 3.921139 9.708287 4.018126 4 8 0 3.114602 5.637899 4.848978 5 1 0 3.291246 5.419320 3.912289 6 7 0 5.239004 7.464281 0.932072 7 7 0 4.373479 6.037479 2.444569 8 7 0 4.968085 7.082794 3.068149 9 7 0 2.058791 7.509273 8.470582 10 7 0 -0.511700 9.399507 15.388689 11 6 0 4.559884 6.315737 1.166691 12 6 0 5.473099 7.920348 2.151342 13 6 0 4.956316 7.167515 4.518558 14 6 0 3.554948 6.926148 5.049151 15 6 0 2.442634 8.032168 4.944384 16 6 0 1.083255 7.559949 4.602638 17 6 0 0.139088 8.436364 4.210750 18 6 0 0.379432 9.855967 4.369450 19 6 0 1.668190 10.259563 4.336103 20 6 0 2.682291 9.397532 4.456964 21 6 0 3.103876 7.548835 6.300880 22 6 0 2.323017 6.880683 7.361968 23 6 0 1.047577 5.474335 8.868863 24 6 0 1.335557 6.724874 9.341059 25 6 0 0.939870 7.282835 10.648891 26 6 0 0.403847 6.470885 11.656247 27 6 0 0.026648 7.010275 12.875418 28 6 0 0.187882 8.381328 13.106352 29 6 0 0.728897 9.202108 12.110873 30 6 0 1.100520 8.651700 10.894285 31 6 0 -0.199006 8.944596 14.368644 32 1 0 4.193074 5.666427 0.385213 33 1 0 5.989600 8.831735 2.412217 34 1 0 0.852070 6.506195 4.686083 35 1 0 -0.453341 10.488387 4.671823 36 1 0 3.744872 8.323851 6.708296 37 1 0 0.485865 4.683650 9.344124 38 1 0 0.287446 5.404414 11.498580 39 1 0 -0.386150 6.374526 13.650256 40 1 0 0.854372 10.263538 12.292035 41 1 0 1.519985 9.281005 10.118636 42 1 0 5.344807 8.140578 4.805510 43 1 0 5.602132 6.386938 4.928631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208308 0.000000 3 F 5.961299 5.294740 0.000000 4 O 2.854510 4.931117 4.231887 0.000000 5 H 3.745253 5.098775 4.336266 0.977940 0.000000 6 N 7.611990 7.011242 4.036838 4.815694 4.105767 7 N 5.596599 5.992505 4.019394 2.743286 1.925500 8 N 5.649478 6.189336 2.981907 2.948638 2.508287 9 N 2.566286 5.587391 5.303618 4.211033 5.163806 10 N 9.355291 11.599304 12.207993 11.763727 12.728395 11 C 6.848963 6.502074 4.477507 4.013420 3.154570 12 C 6.916327 6.794255 3.014994 4.248449 3.757201 13 C 4.688810 6.143555 2.788825 2.416777 2.489218 14 C 3.360718 4.916089 2.989549 1.376066 1.905918 15 C 3.717192 3.692478 2.419361 2.488607 2.934679 16 C 3.602732 2.338434 3.607020 2.807371 3.151841 17 C 4.703184 1.342615 3.994847 4.134299 4.373527 18 C 5.614531 2.404717 3.562152 5.050069 5.326490 19 C 5.817838 3.585935 2.341110 4.869798 5.122684 20 C 5.120123 4.061383 1.350515 3.804655 4.061240 21 C 2.868783 4.866268 3.246862 2.399961 3.205512 22 C 1.742523 5.005640 4.661610 2.913115 3.869539 23 C 1.714526 5.990618 7.050770 4.523144 5.441021 24 C 2.542847 6.110051 6.627186 4.952304 5.916142 25 C 3.989468 7.100039 7.664060 6.408921 7.374514 26 C 4.706028 8.062839 9.010715 7.374345 8.331371 27 C 6.081259 9.114458 10.044797 8.708767 9.670906 28 C 6.767044 9.315603 9.914326 9.180213 10.145696 29 C 6.299633 8.506772 8.714308 8.433878 9.385728 30 C 4.982981 7.370775 7.506919 7.048778 7.999740 31 C 8.198039 10.560893 11.166558 10.608406 11.573452 32 H 7.361095 6.764463 5.441382 4.592288 3.648920 33 H 7.420955 7.282002 2.761489 4.940041 4.601729 34 H 3.020895 2.591967 4.485392 2.428893 2.780222 35 H 6.241905 2.669731 4.491319 6.024022 6.347777 36 H 3.734616 5.610697 3.030634 3.326957 4.057060 37 H 2.446276 6.588348 8.087913 5.294072 6.157614 38 H 4.433333 8.166252 9.363986 7.229422 8.159341 39 H 6.778410 9.926437 11.065470 9.500547 10.452926 40 H 7.123325 8.915719 8.841432 9.050098 9.981230 41 H 4.919313 6.875287 6.569956 6.601842 7.521218 42 H 5.274629 6.506249 2.259318 3.352478 3.524231 43 H 4.702377 6.971453 3.832247 2.599078 2.703596 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181987 6.620936 6.150785 0.000000 10 N 15.678312 14.237923 13.681773 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410899 12 C 1.322655 2.200078 1.340549 7.194392 14.602503 13 C 3.609829 2.432717 1.452929 4.912326 12.370964 14 C 4.480622 2.871162 2.438414 3.779512 11.382494 15 C 4.923498 3.735777 3.286255 3.585363 10.939890 16 C 5.545490 4.219094 4.204074 3.989389 11.057429 17 C 6.140343 5.177269 5.143627 4.763500 11.238216 18 C 6.414918 5.851362 5.517210 5.014629 11.064633 19 C 5.670251 5.359337 4.752776 4.981022 11.298286 20 C 4.764357 4.266123 3.537184 4.479219 11.388775 21 C 5.778410 4.332116 3.760721 2.408604 9.954177 22 C 7.084287 5.394089 5.047188 1.301525 8.877407 23 C 9.193509 7.256054 7.183718 2.306980 7.768297 24 C 9.300252 7.567236 7.257601 1.376982 6.865846 25 C 10.626949 8.980617 8.586861 2.459327 5.390087 26 C 11.805655 10.039962 9.744851 3.737051 4.831788 27 C 13.039106 11.342129 10.982057 4.876595 3.509242 28 C 13.212415 11.691299 11.193840 5.074558 2.595220 29 C 12.178945 10.804411 10.209459 4.229187 3.510289 30 C 10.852774 9.431019 8.869495 2.845656 4.833025 31 C 14.570681 13.097424 12.564487 6.476491 1.159833 32 H 2.150652 2.100278 3.131274 8.562969 16.160911 33 H 2.150385 3.228120 2.128975 7.341931 14.525085 34 H 5.852838 4.200524 4.460017 4.096923 11.170358 35 H 7.452097 6.933213 6.600128 5.442104 10.772200 36 H 6.027939 4.878731 4.035733 2.571392 9.727521 37 H 10.054196 8.034318 8.076760 3.349824 7.731183 38 H 11.849560 9.953470 9.787620 4.091072 5.633147 39 H 13.949270 12.179290 11.880676 5.839042 3.491192 40 H 12.494383 11.279020 10.588666 4.862109 3.493132 41 H 10.075939 8.806486 8.150515 2.478997 5.649358 42 H 3.933459 3.307650 2.068635 4.962782 12.160890 43 H 4.155119 2.793255 2.085096 5.134230 12.484684 11 12 13 14 15 11 C 0.000000 12 C 2.092432 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056598 3.614558 1.517768 0.000000 15 C 4.658310 4.122779 2.692128 1.572100 0.000000 16 C 5.043882 5.040781 3.893800 2.590433 1.479085 17 C 5.771204 5.741002 4.991033 3.827763 2.451106 18 C 6.345634 5.883202 5.310167 4.373755 2.813111 19 C 5.827592 4.972167 4.517281 3.896146 2.435377 20 C 4.883513 3.909804 3.185585 2.686997 1.469433 21 C 5.477261 4.792693 2.598771 1.469024 1.584592 22 C 6.610914 6.176936 3.886067 2.620848 2.680473 23 C 8.506922 8.407932 6.088535 4.794254 4.887763 24 C 8.796816 8.380957 6.046681 4.835978 4.718621 25 C 10.195680 9.652198 7.329810 6.190553 5.946528 26 C 11.283948 10.869290 8.494520 7.334195 7.186331 27 C 12.574852 12.062250 9.703786 8.585245 8.353595 28 C 12.881637 12.172028 9.897551 8.852862 8.474877 29 C 11.949172 11.105972 8.924902 7.939425 7.460845 30 C 10.585368 9.802723 7.597359 6.570186 6.130776 31 C 14.277587 13.508676 11.258755 10.247890 9.829926 32 H 1.080213 3.136532 4.463221 4.873029 5.426491 33 H 3.150503 1.079563 2.876452 4.063522 4.430818 34 H 5.115689 5.456981 4.160558 2.759298 2.219280 35 H 7.404686 6.933278 6.349494 5.375714 3.807095 36 H 5.950307 4.890339 2.756748 2.177707 2.211852 37 H 9.280720 9.331925 7.031402 5.735404 5.865085 38 H 11.217494 10.981429 8.580652 7.388327 7.382913 39 H 13.427811 12.997900 10.609368 9.477107 9.302795 40 H 12.372923 11.386695 9.318704 8.419659 7.841528 41 H 9.908134 8.997570 6.901890 5.948622 5.402199 42 H 4.145739 2.666378 1.086333 2.176649 2.907516 43 H 3.904298 3.175112 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448525 0.000000 19 C 2.775087 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639518 3.734477 4.059049 3.642745 2.644890 22 C 3.100372 4.137616 4.645966 4.582738 3.860395 23 C 4.748867 5.594371 6.315840 6.620384 6.126061 24 C 4.818053 5.539026 5.952715 6.136306 5.728104 25 C 6.054298 6.589502 6.809293 7.017311 6.771110 26 C 7.169452 7.705104 8.034724 8.338894 8.098534 27 C 8.358076 8.781962 8.976297 9.282911 9.144496 28 C 8.590081 8.895906 8.862545 9.090453 9.059065 29 C 7.693883 7.959032 7.776843 7.902375 7.901662 30 C 6.385690 6.755766 6.674107 6.776225 6.670636 31 C 9.946673 10.176218 10.057289 10.289190 10.331913 32 H 5.571631 6.224314 6.926056 6.563648 5.725623 33 H 5.521558 6.133476 6.029411 4.941115 3.929301 34 H 1.082038 2.111833 3.397737 3.856982 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478727 4.387719 4.375359 3.699580 2.711156 37 H 5.577783 6.368253 7.177157 7.587422 7.136477 38 H 7.268676 7.894758 8.405313 8.762420 8.441838 39 H 9.242498 9.676329 9.941827 10.298897 10.152366 40 H 8.154054 8.316091 7.947266 7.997447 8.091947 41 H 5.794738 6.125636 5.889362 5.866620 5.780923 42 H 4.305708 5.247928 5.271400 4.269422 2.964862 43 H 4.680008 5.878806 6.294716 5.551957 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889274 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093610 4.721438 3.029357 2.508523 1.400482 27 C 7.279006 5.973964 4.410656 3.779734 2.421918 28 C 7.450538 6.309413 5.210182 4.270647 2.794868 29 C 6.490751 5.521081 4.950603 3.765181 2.421881 30 C 5.131191 4.136214 3.768393 2.486044 1.399935 31 C 8.828703 7.727474 6.621500 5.706019 4.230254 32 H 6.302771 7.324386 9.050048 9.460068 10.887570 33 H 5.009484 6.461460 8.796818 8.608590 9.784767 34 H 2.960624 3.076408 4.312611 4.685123 6.013814 35 H 4.893730 5.287776 6.708847 6.258271 6.924012 36 H 1.085133 2.128777 4.479196 3.910622 4.947731 37 H 4.931998 3.482962 1.080081 2.211013 2.943518 38 H 6.288633 4.840918 2.738265 2.738074 2.162428 39 H 8.220256 6.865738 5.072242 4.653622 3.404637 40 H 6.951534 6.156800 5.889983 4.632703 3.404676 41 H 4.481560 3.742409 4.034332 2.678142 2.147181 42 H 2.758272 4.153797 6.487363 6.216873 7.367788 43 H 3.078044 4.113090 6.091161 6.147144 7.433753 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918120 13.235189 13.610276 12.727633 11.354133 33 H 11.055602 12.180028 12.174864 11.039751 9.791884 34 H 6.984650 8.246249 8.652063 7.900039 6.573180 35 H 8.102918 8.923376 8.717348 7.641445 6.671353 36 H 6.251252 7.320114 7.320560 6.249422 4.962116 37 H 2.923499 4.253716 5.283557 5.303812 4.304209 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871190 3.392693 2.145006 1.083332 42 H 8.610084 9.730561 9.775265 8.706423 7.439651 43 H 8.502354 9.727589 10.008337 9.124593 7.809141 31 32 33 34 35 31 C 0.000000 32 H 15.019091 0.000000 33 H 13.463570 4.165984 0.000000 34 H 10.040047 5.510444 6.080527 0.000000 35 H 9.822236 7.950817 7.025796 4.190722 0.000000 36 H 8.638312 6.873439 4.873709 3.970078 5.143679 37 H 6.623481 9.745324 9.774919 5.015289 7.510492 38 H 4.583317 11.782593 11.261575 6.924077 8.544013 39 H 2.675138 14.051052 13.152247 9.050245 9.876267 40 H 2.676101 13.192906 11.226372 8.483403 7.734876 41 H 4.596811 10.721478 8.920100 6.136637 5.917733 42 H 11.083043 5.194895 2.573190 4.782275 6.256885 43 H 11.371397 4.811156 3.529802 4.757745 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589668 2.280471 0.000000 39 H 8.309996 4.707679 2.454498 0.000000 40 H 6.579933 6.321481 4.956013 4.302101 0.000000 41 H 4.182904 4.775452 4.295504 4.955130 2.476303 42 H 2.492785 7.493910 8.823870 10.686082 8.984377 43 H 3.219977 6.969502 8.507377 10.579528 9.580656 41 42 43 41 H 0.000000 42 H 6.645235 0.000000 43 H 7.209417 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251295 0.0642732 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1510163137 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1168905295 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000037 0.000027 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2635 647. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1955 1832. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001761 -0.000000245 0.000000206 2 9 -0.000000009 -0.000002510 -0.000000175 3 9 -0.000001218 0.000001135 -0.000000177 4 8 0.000001511 0.000000510 0.000000194 5 1 0.000001728 0.000000615 0.000000211 6 7 0.000000475 0.000001656 0.000000541 7 7 0.000001137 0.000001341 0.000000089 8 7 0.000000607 0.000001973 0.000000325 9 7 0.000000031 0.000000110 0.000000001 10 7 -0.000001860 -0.000001374 -0.000000218 11 6 0.000001227 0.000001395 -0.000000123 12 6 0.000000116 0.000002257 -0.000000077 13 6 0.000000591 0.000001905 0.000000346 14 6 0.000000481 0.000000764 0.000000157 15 6 0.000000091 0.000000090 0.000000227 16 6 0.000000160 -0.000001077 -0.000000078 17 6 -0.000000874 -0.000001740 -0.000000259 18 6 -0.000001167 -0.000001046 -0.000000282 19 6 -0.000001902 -0.000001104 -0.000000121 20 6 -0.000001621 0.000000616 -0.000000170 21 6 0.000000016 0.000000777 -0.000000144 22 6 0.000000550 0.000000155 0.000000005 23 6 0.000001328 -0.000000707 0.000000192 24 6 0.000000476 -0.000000677 -0.000000041 25 6 0.000000042 -0.000000771 -0.000000044 26 6 0.000000519 -0.000001041 0.000000078 27 6 0.000000091 -0.000001254 -0.000000174 28 6 -0.000000990 -0.000000891 0.000000030 29 6 -0.000001407 -0.000000749 -0.000000191 30 6 -0.000000961 -0.000000310 -0.000000070 31 6 -0.000001197 -0.000001375 -0.000000460 32 1 0.000001694 0.000001055 0.000000259 33 1 -0.000000641 0.000002418 0.000000137 34 1 0.000000897 -0.000001176 0.000000018 35 1 -0.000002055 -0.000002102 -0.000000284 36 1 -0.000000545 0.000001142 0.000000060 37 1 0.000002008 -0.000001013 0.000000086 38 1 0.000001314 -0.000001037 0.000000015 39 1 0.000000493 -0.000001431 -0.000000097 40 1 -0.000002207 -0.000000618 -0.000000256 41 1 -0.000001380 -0.000000275 -0.000000112 42 1 -0.000000262 0.000002196 0.000000118 43 1 0.000000955 0.000002412 0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002510 RMS 0.000001011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000100 Search for a local minimum. Step number 182 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= -1.59D-11 DEPred=-2.27D-11 R= 7.00D-01 Trust test= 7.00D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.55739769D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.35363 0.64637 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 0.00000 -0.00000 2.53717 R4 2.55210 0.00000 -0.00000 0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60039 0.00000 0.00000 -0.00000 0.00000 2.60039 R7 2.56015 -0.00000 -0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 -0.00000 0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 -0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 0.00000 2.45953 R14 2.60212 0.00000 0.00000 -0.00000 0.00000 2.60212 R15 2.19177 0.00000 -0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86817 0.00000 -0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 0.00000 -0.00000 2.06538 R21 2.97084 0.00000 -0.00000 0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 0.00000 -0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 -0.00000 0.00000 2.79507 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99445 -0.00000 -0.00000 0.00000 -0.00000 2.99444 R26 2.54456 0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 0.00000 0.00000 -0.00000 0.00000 2.04476 R28 2.73732 0.00000 0.00000 -0.00000 0.00000 2.73732 R29 2.55281 -0.00000 -0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 -0.00000 0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 -0.00000 0.00000 2.79147 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 -0.00000 -0.00000 0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 -0.00000 0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 -0.00000 0.00000 0.00000 2.78907 R37 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 -0.00000 0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 -0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 -0.00000 0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 0.00000 0.00000 -0.00000 0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 -0.00000 0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 0.00000 2.04859 R47 2.04720 -0.00000 -0.00000 0.00000 -0.00000 2.04720 A1 1.55394 0.00000 0.00000 -0.00000 0.00000 1.55395 A2 1.86583 0.00000 -0.00000 0.00000 -0.00000 1.86583 A3 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-0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.628777D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702876 5.253429 7.299985 2 9 0 -1.095084 8.018726 3.886639 3 9 0 3.921125 9.708284 4.018106 4 8 0 3.114607 5.637899 4.848983 5 1 0 3.291245 5.419322 3.912293 6 7 0 5.239024 7.464281 0.932076 7 7 0 4.373469 6.037494 2.444569 8 7 0 4.968087 7.082800 3.068152 9 7 0 2.058790 7.509277 8.470583 10 7 0 -0.511692 9.399504 15.388694 11 6 0 4.559885 6.315748 1.166692 12 6 0 5.473120 7.920345 2.151347 13 6 0 4.956315 7.167522 4.518561 14 6 0 3.554947 6.926151 5.049152 15 6 0 2.442629 8.032164 4.944379 16 6 0 1.083251 7.559940 4.602633 17 6 0 0.139080 8.436350 4.210744 18 6 0 0.379419 9.855955 4.369442 19 6 0 1.668175 10.259554 4.336092 20 6 0 2.682281 9.397527 4.456952 21 6 0 3.103870 7.548841 6.300878 22 6 0 2.323014 6.880688 7.361967 23 6 0 1.047574 5.474339 8.868863 24 6 0 1.335556 6.724877 9.341060 25 6 0 0.939872 7.282837 10.648893 26 6 0 0.403831 6.470889 11.656241 27 6 0 0.026634 7.010278 12.875414 28 6 0 0.187889 8.381328 13.106356 29 6 0 0.728922 9.202104 12.110885 30 6 0 1.100542 8.651698 10.894296 31 6 0 -0.198999 8.944594 14.368649 32 1 0 4.193068 5.666443 0.385213 33 1 0 5.989634 8.831724 2.412225 34 1 0 0.852071 6.506185 4.686080 35 1 0 -0.453355 10.488372 4.671817 36 1 0 3.744862 8.323861 6.708293 37 1 0 0.485863 4.683653 9.344124 38 1 0 0.287412 5.404421 11.498568 39 1 0 -0.386179 6.374531 13.650246 40 1 0 0.854412 10.263531 12.292054 41 1 0 1.520021 9.281000 10.118653 42 1 0 5.344804 8.140586 4.805513 43 1 0 5.602133 6.386946 4.928637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208299 0.000000 3 F 5.961300 5.294736 0.000000 4 O 2.854508 4.931119 4.231886 0.000000 5 H 3.745250 5.098768 4.336259 0.977940 0.000000 6 N 7.611996 7.011260 4.036829 4.815701 4.105775 7 N 5.596596 5.992488 4.019370 2.743285 1.925502 8 N 5.649479 6.189339 2.981897 2.948641 2.508292 9 N 2.566286 5.587396 5.303629 4.211032 5.163803 10 N 9.355291 11.599318 12.208010 11.763725 12.728393 11 C 6.848964 6.502070 4.477485 4.013424 3.154576 12 C 6.916333 6.794278 3.014996 4.248456 3.757210 13 C 4.688810 6.143558 2.788825 2.416777 2.489222 14 C 3.360717 4.916090 2.989549 1.376067 1.905918 15 C 3.717188 3.692479 2.419361 2.488606 2.934672 16 C 3.602726 2.338435 3.607018 2.807371 3.151833 17 C 4.703175 1.342615 3.994845 4.134300 4.373520 18 C 5.614523 2.404718 3.562151 5.050070 5.326484 19 C 5.817830 3.585933 2.341110 4.869796 5.122676 20 C 5.120120 4.061383 1.350514 3.804655 4.061233 21 C 2.868783 4.866267 3.246868 2.399961 3.205511 22 C 1.742523 5.005639 4.661616 2.913114 3.869537 23 C 1.714526 5.990613 7.050775 4.523142 5.441018 24 C 2.542846 6.110054 6.627196 4.952302 5.916139 25 C 3.989468 7.100046 7.664072 6.408919 7.374512 26 C 4.706028 8.062832 9.010727 7.374344 8.331368 27 C 6.081259 9.114455 10.044810 8.708765 9.670903 28 C 6.767044 9.315615 9.914341 9.180212 10.145694 29 C 6.299633 8.506797 8.714325 8.433876 9.385726 30 C 4.982982 7.370799 7.506934 7.048777 7.999738 31 C 8.198039 10.560906 11.166574 10.608405 11.573449 32 H 7.361094 6.764449 5.441355 4.592291 3.648924 33 H 7.420963 7.282039 2.761511 4.940049 4.601739 34 H 3.020889 2.591968 4.485389 2.428894 2.780213 35 H 6.241893 2.669732 4.491320 6.024021 6.347769 36 H 3.734616 5.610696 3.030644 3.326957 4.057060 37 H 2.446276 6.588341 8.087917 5.294069 6.157610 38 H 4.433332 8.166231 9.363996 7.229420 8.159338 39 H 6.778409 9.926426 11.065482 9.500545 10.452923 40 H 7.123325 8.915754 8.841450 9.050097 9.981228 41 H 4.919315 6.875325 6.569973 6.601841 7.521217 42 H 5.274629 6.506253 2.259325 3.352478 3.524234 43 H 4.702378 6.971454 3.832250 2.599077 2.703600 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181992 6.620931 6.150784 0.000000 10 N 15.678317 14.237917 13.681771 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410899 12 C 1.322655 2.200077 1.340549 7.194398 14.602508 13 C 3.609829 2.432718 1.452929 4.912324 12.370960 14 C 4.480626 2.871157 2.438414 3.779512 11.382494 15 C 4.923504 3.735760 3.286253 3.585367 10.939897 16 C 5.545502 4.219077 4.204074 3.989395 11.057439 17 C 6.140359 5.177251 5.143629 4.763505 11.238227 18 C 6.414932 5.851343 5.517211 5.014632 11.064644 19 C 5.670259 5.359315 4.752773 4.981025 11.298297 20 C 4.764360 4.266102 3.537179 4.479226 11.388787 21 C 5.778414 4.332109 3.760720 2.408605 9.954178 22 C 7.084292 5.394084 5.047188 1.301525 8.877407 23 C 9.193514 7.256051 7.183719 2.306980 7.768297 24 C 9.300257 7.567231 7.257600 1.376982 6.865846 25 C 10.626954 8.980612 8.586860 2.459327 5.390087 26 C 11.805661 10.039958 9.744852 3.737052 4.831788 27 C 13.039112 11.342125 10.982058 4.876596 3.509242 28 C 13.212420 11.691294 11.193838 5.074558 2.595220 29 C 12.178950 10.804404 10.209456 4.229186 3.510288 30 C 10.852779 9.431013 8.869491 2.845655 4.833025 31 C 14.570686 13.097418 12.564485 6.476491 1.159833 32 H 2.150652 2.100278 3.131275 8.562966 16.160909 33 H 2.150385 3.228120 2.128975 7.341942 14.525095 34 H 5.852849 4.200510 4.460018 4.096929 11.170368 35 H 7.452112 6.933194 6.600129 5.442104 10.772209 36 H 6.027941 4.878725 4.035733 2.571391 9.727519 37 H 10.054202 8.034315 8.076760 3.349824 7.731184 38 H 11.849567 9.953468 9.787624 4.091074 5.633147 39 H 13.949276 12.179287 11.880678 5.839044 3.491192 40 H 12.494387 11.279012 10.588661 4.862107 3.493132 41 H 10.075944 8.806478 8.150509 2.478994 5.649358 42 H 3.933458 3.307650 2.068635 4.962779 12.160886 43 H 4.155116 2.793264 2.085097 5.134227 12.484677 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537229 0.000000 14 C 4.056598 3.614565 1.517768 0.000000 15 C 4.658302 4.122791 2.692127 1.572099 0.000000 16 C 5.043876 5.040798 3.893801 2.590433 1.479085 17 C 5.771197 5.741024 4.991035 3.827763 2.451106 18 C 6.345626 5.883223 5.310168 4.373755 2.813112 19 C 5.827580 4.972184 4.517280 3.896143 2.435375 20 C 4.883500 3.909816 3.185585 2.686996 1.469434 21 C 5.477259 4.792699 2.598771 1.469024 1.584592 22 C 6.610914 6.176942 3.886066 2.620847 2.680473 23 C 8.506923 8.407938 6.088535 4.794254 4.887762 24 C 8.796816 8.380963 6.046679 4.835978 4.718624 25 C 10.195680 9.652204 7.329808 6.190553 5.946532 26 C 11.283949 10.869298 8.494521 7.334196 7.186332 27 C 12.574852 12.062257 9.703786 8.585246 8.353597 28 C 12.881636 12.172034 9.897548 8.852862 8.474883 29 C 11.949171 11.105976 8.924896 7.939424 7.460855 30 C 10.585367 9.802728 7.597353 6.570185 6.130785 31 C 14.277586 13.508682 11.258751 10.247890 9.829933 32 H 1.080213 3.136532 4.463222 4.873026 5.426479 33 H 3.150503 1.079563 2.876451 4.063532 4.430841 34 H 5.115685 5.456996 4.160559 2.759299 2.219281 35 H 7.404679 6.933299 6.349494 5.375712 3.807095 36 H 5.950304 4.890343 2.756749 2.177707 2.211852 37 H 9.280721 9.331931 7.031401 5.735404 5.865084 38 H 11.217495 10.981438 8.580657 7.388330 7.382911 39 H 13.427811 12.997907 10.609371 9.477108 9.302796 40 H 12.372922 11.386699 9.318695 8.419657 7.841540 41 H 9.908133 8.997574 6.901879 5.948620 5.402213 42 H 4.145739 2.666377 1.086333 2.176649 2.907518 43 H 3.904302 3.175105 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775085 2.382838 1.350887 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639518 3.734476 4.059046 3.642741 2.644890 22 C 3.100373 4.137615 4.645964 4.582735 3.860397 23 C 4.748865 5.594367 6.315835 6.620380 6.126062 24 C 4.818057 5.539028 5.952716 6.136308 5.728110 25 C 6.054304 6.589508 6.809298 7.017316 6.771118 26 C 7.169451 7.705099 8.034719 8.338892 8.098538 27 C 8.358078 8.781960 8.976295 9.282912 9.144502 28 C 8.590091 8.895916 8.862555 9.090463 9.059076 29 C 7.693900 7.959053 7.776864 7.902392 7.901677 30 C 6.385707 6.755787 6.674127 6.776241 6.670649 31 C 9.946682 10.176229 10.057300 10.289200 10.331924 32 H 5.571618 6.224298 6.926039 6.563627 5.725603 33 H 5.521586 6.133512 6.029449 4.941151 3.929329 34 H 1.082038 2.111833 3.397737 3.856980 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478728 4.387717 4.375355 3.699577 2.711157 37 H 5.577780 6.368248 7.177150 7.587417 7.136477 38 H 7.268668 7.894743 8.405298 8.762412 8.441839 39 H 9.242495 9.676321 9.941819 10.298894 10.152370 40 H 8.154076 8.316120 7.947296 7.997471 8.091964 41 H 5.794764 6.125668 5.889394 5.866644 5.780941 42 H 4.305710 5.247931 5.271403 4.269423 2.964865 43 H 4.680008 5.878806 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093612 4.721440 3.029356 2.508523 1.400482 27 C 7.279007 5.973964 4.410655 3.779734 2.421918 28 C 7.450538 6.309413 5.210182 4.270647 2.794868 29 C 6.490750 5.521080 4.950604 3.765182 2.421881 30 C 5.131190 4.136214 3.768394 2.486044 1.399935 31 C 8.828703 7.727474 6.621500 5.706019 4.230254 32 H 6.302767 7.324383 9.050047 9.460066 10.887568 33 H 5.009496 6.461470 8.796827 8.608600 9.784777 34 H 2.960626 3.076410 4.312610 4.685128 6.013821 35 H 4.893724 5.287770 6.708838 6.258268 6.924014 36 H 1.085133 2.128777 4.479196 3.910622 4.947730 37 H 4.931998 3.482963 1.080081 2.211013 2.943518 38 H 6.288636 4.840920 2.738262 2.738074 2.162428 39 H 8.220259 6.865739 5.072240 4.653622 3.404636 40 H 6.951531 6.156799 5.889984 4.632703 3.404676 41 H 4.481557 3.742408 4.034334 2.678142 2.147181 42 H 2.758272 4.153795 6.487362 6.216871 7.367784 43 H 3.078045 4.113089 6.091161 6.147142 7.433749 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918118 13.235187 13.610274 12.727631 11.354131 33 H 11.055613 12.180039 12.174874 11.039759 9.791893 34 H 6.984649 8.246251 8.652073 7.900056 6.573197 35 H 8.102908 8.923369 8.717355 7.641465 6.671373 36 H 6.251255 7.320116 7.320559 6.249416 4.962109 37 H 2.923496 4.253714 5.283557 5.303814 4.304212 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871190 3.392692 2.145006 1.083332 42 H 8.610086 9.730561 9.775261 8.706414 7.439642 43 H 8.502356 9.727589 10.008331 9.124581 7.809130 31 32 33 34 35 31 C 0.000000 32 H 15.019088 0.000000 33 H 13.463580 4.165985 0.000000 34 H 10.040057 5.510434 6.080551 0.000000 35 H 9.822244 7.950800 7.025835 4.190722 0.000000 36 H 8.638310 6.873434 4.873718 3.970079 5.143672 37 H 6.623481 9.745323 9.774928 5.015287 7.510482 38 H 4.583316 11.782591 11.261588 6.924068 8.543992 39 H 2.675138 14.051049 13.152259 9.050242 9.876253 40 H 2.676101 13.192903 11.226379 8.483425 7.734909 41 H 4.596810 10.721476 8.920108 6.136661 5.917768 42 H 11.083038 5.194895 2.573190 4.782278 6.256886 43 H 11.371390 4.811162 3.529791 4.757745 7.318236 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589675 2.280464 0.000000 39 H 8.310000 4.707676 2.454498 0.000000 40 H 6.579924 6.321484 4.956013 4.302101 0.000000 41 H 4.182892 4.775456 4.295504 4.955130 2.476302 42 H 2.492785 7.493909 8.823876 10.686085 8.984364 43 H 3.219980 6.969501 8.507386 10.579532 9.580640 41 42 43 41 H 0.000000 42 H 6.645221 0.000000 43 H 7.209400 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251295 0.0642731 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1509859171 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1168601324 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000017 -0.000016 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1806. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2758 1289. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1806. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2060 657. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001701 -0.000000291 0.000000113 2 9 -0.000000204 -0.000002598 -0.000000222 3 9 -0.000001438 0.000001122 -0.000000002 4 8 0.000001557 0.000000601 0.000000154 5 1 0.000001758 0.000000590 0.000000207 6 7 0.000000379 0.000001873 0.000000104 7 7 0.000001470 0.000001341 0.000000192 8 7 0.000000567 0.000001787 0.000000247 9 7 -0.000000021 0.000000009 -0.000000037 10 7 -0.000001775 -0.000001398 -0.000000232 11 6 0.000001221 0.000001330 0.000000245 12 6 -0.000000066 0.000002140 0.000000198 13 6 0.000000468 0.000001928 0.000000153 14 6 0.000000484 0.000000788 0.000000100 15 6 -0.000000243 0.000000204 -0.000000070 16 6 0.000000124 -0.000000891 -0.000000040 17 6 -0.000000348 -0.000001679 -0.000000111 18 6 -0.000001680 -0.000001597 -0.000000251 19 6 -0.000001723 -0.000000355 -0.000000207 20 6 -0.000001129 0.000000034 -0.000000095 21 6 0.000000124 0.000000644 0.000000039 22 6 0.000000484 0.000000158 0.000000091 23 6 0.000001450 -0.000000708 0.000000076 24 6 0.000000500 -0.000000424 0.000000040 25 6 0.000000036 -0.000000642 -0.000000055 26 6 0.000000585 -0.000000996 -0.000000021 27 6 0.000000122 -0.000001123 -0.000000038 28 6 -0.000000923 -0.000001047 -0.000000135 29 6 -0.000001473 -0.000000725 -0.000000162 30 6 -0.000001008 -0.000000520 -0.000000136 31 6 -0.000001356 -0.000001273 -0.000000278 32 1 0.000001765 0.000001052 0.000000226 33 1 -0.000000685 0.000002544 0.000000132 34 1 0.000000915 -0.000001075 0.000000005 35 1 -0.000002003 -0.000002049 -0.000000343 36 1 -0.000000522 0.000001139 0.000000048 37 1 0.000001979 -0.000001078 0.000000111 38 1 0.000001361 -0.000001090 0.000000040 39 1 0.000000549 -0.000001437 -0.000000064 40 1 -0.000002250 -0.000000608 -0.000000257 41 1 -0.000001423 -0.000000259 -0.000000151 42 1 -0.000000306 0.000002179 0.000000123 43 1 0.000000978 0.000002399 0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002598 RMS 0.000001010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000037 Search for a local minimum. Step number 183 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -2.73D-12 DEPred=-3.63D-11 R= 7.52D-02 Trust test= 7.52D-02 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.38961659D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846815D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56015 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 -0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 -0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99445 R26 2.54456 -0.00000 0.00000 0.00000 0.00000 2.54456 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 -0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 -0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86583 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 -0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94978 0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 -0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 -0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 -0.00000 0.00000 -0.00000 -0.00000 1.90511 A18 1.96091 -0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 -0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00703 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 -0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 -0.00000 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2.19278 0.00000 0.00000 0.00000 0.00000 2.19279 A45 2.02782 -0.00000 0.00000 -0.00000 -0.00000 2.02782 A46 2.13211 0.00000 0.00000 -0.00000 -0.00000 2.13211 A47 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A48 1.94508 -0.00000 0.00000 0.00000 0.00000 1.94508 A49 1.99223 0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19564 0.00000 0.00000 -0.00000 -0.00000 2.19564 A51 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A52 1.93193 -0.00000 0.00000 0.00000 0.00000 1.93193 A53 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A54 2.24860 0.00000 0.00000 -0.00000 -0.00000 2.24860 A55 1.99686 -0.00000 0.00000 0.00000 0.00000 1.99686 A56 2.07788 -0.00000 0.00000 0.00000 0.00000 2.07788 A57 2.20841 0.00000 0.00000 -0.00000 -0.00000 2.20841 A58 2.11860 0.00000 0.00000 -0.00000 -0.00000 2.11860 A59 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 0.00000 0.00000 0.00000 0.00000 2.07686 A61 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A62 2.10217 0.00000 0.00000 -0.00000 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-2.04052 D59 -0.22674 0.00000 0.00000 -0.00000 -0.00000 -0.22674 D60 -2.56738 0.00000 0.00000 -0.00000 -0.00000 -2.56738 D61 2.28238 0.00000 0.00000 -0.00000 -0.00000 2.28238 D62 -0.05827 0.00000 0.00000 -0.00000 -0.00000 -0.05827 D63 3.13135 -0.00000 0.00000 -0.00000 -0.00000 3.13135 D64 -0.20465 -0.00000 0.00000 -0.00000 -0.00000 -0.20466 D65 -0.02725 -0.00000 0.00000 0.00000 0.00000 -0.02725 D66 2.91993 0.00000 0.00000 0.00000 0.00000 2.91993 D67 -2.84012 -0.00000 0.00000 -0.00000 -0.00000 -2.84012 D68 0.47926 0.00000 0.00000 -0.00000 -0.00000 0.47926 D69 0.49219 -0.00000 0.00000 -0.00000 -0.00000 0.49219 D70 -2.47161 -0.00000 0.00000 -0.00000 -0.00000 -2.47161 D71 -0.25770 0.00000 0.00000 0.00000 0.00000 -0.25770 D72 2.69418 0.00000 0.00000 0.00000 0.00000 2.69418 D73 2.77575 0.00000 0.00000 0.00001 0.00001 2.77576 D74 -0.25340 -0.00000 0.00000 0.00000 0.00000 -0.25339 D75 -0.06647 -0.00000 0.00000 0.00001 0.00001 -0.06646 D76 3.05892 -0.00000 0.00000 0.00001 0.00001 3.05893 D77 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-0.00000 -0.00685 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12460 -0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.023639D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702876 5.253427 7.299985 2 9 0 -1.095076 8.018744 3.886636 3 9 0 3.921140 9.708289 4.018129 4 8 0 3.114602 5.637900 4.848979 5 1 0 3.291249 5.419319 3.912292 6 7 0 5.239001 7.464279 0.932073 7 7 0 4.373484 6.037475 2.444572 8 7 0 4.968085 7.082793 3.068151 9 7 0 2.058790 7.509275 8.470583 10 7 0 -0.511694 9.399502 15.388693 11 6 0 4.559887 6.315733 1.166694 12 6 0 5.473094 7.920349 2.151342 13 6 0 4.956316 7.167517 4.518559 14 6 0 3.554947 6.926149 5.049152 15 6 0 2.442633 8.032169 4.944384 16 6 0 1.083255 7.559950 4.602636 17 6 0 0.139088 8.436364 4.210744 18 6 0 0.379432 9.855967 4.369442 19 6 0 1.668189 10.259564 4.336098 20 6 0 2.682291 9.397533 4.456962 21 6 0 3.103874 7.548837 6.300880 22 6 0 2.323015 6.880685 7.361967 23 6 0 1.047573 5.474337 8.868862 24 6 0 1.335555 6.724875 9.341059 25 6 0 0.939870 7.282835 10.648891 26 6 0 0.403846 6.470884 11.656246 27 6 0 0.026649 7.010274 12.875419 28 6 0 0.187885 8.381326 13.106355 29 6 0 0.728901 9.202106 12.110876 30 6 0 1.100522 8.651700 10.894288 31 6 0 -0.199002 8.944593 14.368647 32 1 0 4.193079 5.666419 0.385217 33 1 0 5.989591 8.831739 2.412216 34 1 0 0.852070 6.506196 4.686082 35 1 0 -0.453343 10.488387 4.671811 36 1 0 3.744870 8.323854 6.708296 37 1 0 0.485860 4.683653 9.344122 38 1 0 0.287443 5.404414 11.498578 39 1 0 -0.386150 6.374524 13.650256 40 1 0 0.854377 10.263536 12.292040 41 1 0 1.519987 9.281005 10.118639 42 1 0 5.344807 8.140580 4.805511 43 1 0 5.602132 6.386940 4.928634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208308 0.000000 3 F 5.961297 5.294740 0.000000 4 O 2.854508 4.931117 4.231888 0.000000 5 H 3.745252 5.098776 4.336269 0.977940 0.000000 6 N 7.611987 7.011234 4.036840 4.815692 4.105765 7 N 5.596598 5.992506 4.019399 2.743286 1.925500 8 N 5.649477 6.189333 2.981909 2.948638 2.508287 9 N 2.566286 5.587397 5.303617 4.211032 5.163805 10 N 9.355291 11.599317 12.207993 11.763726 12.728395 11 C 6.848961 6.502072 4.477513 4.013419 3.154569 12 C 6.916324 6.794247 3.014994 4.248447 3.757199 13 C 4.688810 6.143554 2.788825 2.416777 2.489218 14 C 3.360717 4.916088 2.989549 1.376066 1.905919 15 C 3.717191 3.692478 2.419361 2.488608 2.934681 16 C 3.602731 2.338434 3.607021 2.807371 3.151843 17 C 4.703183 1.342615 3.994847 4.134298 4.373528 18 C 5.614532 2.404717 3.562152 5.050069 5.326492 19 C 5.817838 3.585935 2.341109 4.869798 5.122686 20 C 5.120122 4.061383 1.350515 3.804656 4.061241 21 C 2.868783 4.866269 3.246861 2.399960 3.205513 22 C 1.742523 5.005643 4.661609 2.913114 3.869539 23 C 1.714526 5.990620 7.050769 4.523142 5.441020 24 C 2.542847 6.110057 6.627185 4.952302 5.916141 25 C 3.989468 7.100047 7.664059 6.408920 7.374514 26 C 4.706028 8.062846 9.010714 7.374344 8.331370 27 C 6.081259 9.114466 10.044796 8.708765 9.670905 28 C 6.767044 9.315614 9.914326 9.180212 10.145696 29 C 6.299633 8.506784 8.714308 8.433877 9.385728 30 C 4.982981 7.370785 7.506918 7.048777 7.999740 31 C 8.198038 10.560905 11.166558 10.608405 11.573451 32 H 7.361092 6.764462 5.441388 4.592287 3.648919 33 H 7.420952 7.281991 2.761483 4.940039 4.601727 34 H 3.020892 2.591967 4.485392 2.428893 2.780224 35 H 6.241906 2.669731 4.491319 6.024022 6.347778 36 H 3.734616 5.610698 3.030632 3.326957 4.057060 37 H 2.446276 6.588350 8.087911 5.294070 6.157612 38 H 4.433332 8.166256 9.363985 7.229420 8.159339 39 H 6.778410 9.926446 11.065469 9.500545 10.452925 40 H 7.123325 8.915732 8.841432 9.050098 9.981230 41 H 4.919314 6.875298 6.569956 6.601842 7.521219 42 H 5.274629 6.506248 2.259316 3.352478 3.524231 43 H 4.702377 6.971452 3.832246 2.599079 2.703595 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181986 6.620937 6.150785 0.000000 10 N 15.678311 14.237924 13.681772 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410900 12 C 1.322655 2.200078 1.340549 7.194390 14.602502 13 C 3.609829 2.432717 1.452929 4.912325 12.370962 14 C 4.480620 2.871163 2.438413 3.779512 11.382494 15 C 4.923496 3.735780 3.286255 3.585364 10.939893 16 C 5.545486 4.219097 4.204073 3.989392 11.057434 17 C 6.140337 5.177271 5.143625 4.763505 11.238225 18 C 6.414911 5.851364 5.517209 5.014635 11.064645 19 C 5.670247 5.359340 4.752775 4.981026 11.298294 20 C 4.764355 4.266127 3.537184 4.479221 11.388779 21 C 5.778408 4.332117 3.760720 2.408604 9.954177 22 C 7.084285 5.394090 5.047188 1.301525 8.877406 23 C 9.193506 7.256053 7.183717 2.306980 7.768297 24 C 9.300250 7.567236 7.257600 1.376982 6.865846 25 C 10.626947 8.980617 8.586860 2.459327 5.390087 26 C 11.805653 10.039961 9.744850 3.737051 4.831788 27 C 13.039104 11.342128 10.982056 4.876595 3.509241 28 C 13.212414 11.691299 11.193839 5.074558 2.595220 29 C 12.178944 10.804412 10.209459 4.229187 3.510288 30 C 10.852774 9.431021 8.869495 2.845656 4.833025 31 C 14.570680 13.097424 12.564486 6.476490 1.159833 32 H 2.150652 2.100278 3.131274 8.562969 16.160912 33 H 2.150385 3.228120 2.128975 7.341929 14.525083 34 H 5.852834 4.200526 4.460016 4.096924 11.170361 35 H 7.452090 6.933215 6.600127 5.442112 10.772216 36 H 6.027939 4.878732 4.035733 2.571392 9.727520 37 H 10.054193 8.034317 8.076759 3.349824 7.731183 38 H 11.849557 9.953468 9.787619 4.091072 5.633147 39 H 13.949268 12.179289 11.880675 5.839042 3.491191 40 H 12.494383 11.279021 10.588666 4.862109 3.493132 41 H 10.075939 8.806488 8.150515 2.478997 5.649358 42 H 3.933459 3.307650 2.068635 4.962782 12.160890 43 H 4.155120 2.793254 2.085096 5.134229 12.484680 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056598 3.614557 1.517768 0.000000 15 C 4.658311 4.122776 2.692128 1.572100 0.000000 16 C 5.043882 5.040776 3.893799 2.590433 1.479084 17 C 5.771202 5.740995 4.991032 3.827763 2.451106 18 C 6.345633 5.883195 5.310167 4.373755 2.813111 19 C 5.827593 4.972161 4.517281 3.896146 2.435377 20 C 4.883516 3.909800 3.185585 2.686997 1.469433 21 C 5.477261 4.792691 2.598771 1.469024 1.584592 22 C 6.610914 6.176934 3.886066 2.620847 2.680473 23 C 8.506920 8.407930 6.088535 4.794254 4.887763 24 C 8.796815 8.380955 6.046680 4.835978 4.718622 25 C 10.195679 9.652196 7.329810 6.190553 5.946529 26 C 11.283947 10.869288 8.494519 7.334194 7.186332 27 C 12.574851 12.062248 9.703785 8.585245 8.353596 28 C 12.881637 12.172027 9.897550 8.852862 8.474878 29 C 11.949173 11.105971 8.924902 7.939425 7.460847 30 C 10.585369 9.802722 7.597359 6.570186 6.130778 31 C 14.277587 13.508675 11.258753 10.247890 9.829928 32 H 1.080213 3.136532 4.463221 4.873029 5.426494 33 H 3.150503 1.079563 2.876452 4.063520 4.430813 34 H 5.115689 5.456977 4.160557 2.759298 2.219280 35 H 7.404685 6.933271 6.349494 5.375715 3.807096 36 H 5.950307 4.890338 2.756749 2.177707 2.211852 37 H 9.280717 9.331923 7.031402 5.735404 5.865085 38 H 11.217491 10.981427 8.580651 7.388327 7.382913 39 H 13.427809 12.997898 10.609367 9.477106 9.302796 40 H 12.372925 11.386695 9.318703 8.419659 7.841530 41 H 9.908135 8.997570 6.901889 5.948622 5.402202 42 H 4.145740 2.666378 1.086333 2.176649 2.907516 43 H 3.904297 3.175113 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448525 0.000000 19 C 2.775087 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639519 3.734479 4.059050 3.642746 2.644889 22 C 3.100373 4.137618 4.645969 4.582740 3.860396 23 C 4.748867 5.594373 6.315843 6.620386 6.126061 24 C 4.818055 5.539030 5.952721 6.136310 5.728106 25 C 6.054300 6.589509 6.809301 7.017316 6.771112 26 C 7.169454 7.705110 8.034731 8.338899 8.098535 27 C 8.358079 8.781968 8.976306 9.282917 9.144498 28 C 8.590086 8.895915 8.862556 9.090461 9.059068 29 C 7.693888 7.959041 7.776855 7.902383 7.901666 30 C 6.385694 6.755774 6.674117 6.776232 6.670639 31 C 9.946677 10.176227 10.057301 10.289198 10.331916 32 H 5.571632 6.224314 6.926057 6.563650 5.725626 33 H 5.521551 6.133467 6.029401 4.941106 3.929293 34 H 1.082038 2.111833 3.397737 3.856982 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478728 4.387720 4.375361 3.699581 2.711156 37 H 5.577782 6.368255 7.177159 7.587424 7.136477 38 H 7.268677 7.894761 8.405318 8.762424 8.441839 39 H 9.242500 9.676335 9.941835 10.298902 10.152368 40 H 8.154059 8.316101 7.947279 7.997457 8.091951 41 H 5.794743 6.125645 5.889373 5.866628 5.780926 42 H 4.305707 5.247927 5.271400 4.269421 2.964862 43 H 4.680008 5.878805 6.294716 5.551957 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093610 4.721438 3.029357 2.508523 1.400482 27 C 7.279006 5.973963 4.410656 3.779734 2.421918 28 C 7.450538 6.309413 5.210181 4.270647 2.794868 29 C 6.490751 5.521081 4.950603 3.765181 2.421881 30 C 5.131191 4.136214 3.768393 2.486044 1.399935 31 C 8.828703 7.727473 6.621500 5.706019 4.230254 32 H 6.302771 7.324385 9.050046 9.460067 10.887570 33 H 5.009482 6.461457 8.796816 8.608588 9.784764 34 H 2.960624 3.076408 4.312610 4.685124 6.013815 35 H 4.893732 5.287780 6.708851 6.258279 6.924023 36 H 1.085133 2.128777 4.479196 3.910623 4.947731 37 H 4.931998 3.482963 1.080081 2.211013 2.943518 38 H 6.288633 4.840917 2.738265 2.738074 2.162428 39 H 8.220256 6.865738 5.072241 4.653622 3.404636 40 H 6.951534 6.156800 5.889983 4.632703 3.404676 41 H 4.481561 3.742409 4.034332 2.678142 2.147181 42 H 2.758272 4.153797 6.487364 6.216873 7.367787 43 H 3.078044 4.113089 6.091161 6.147143 7.433752 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918118 13.235189 13.610276 12.727635 11.354134 33 H 11.055600 12.180026 12.174862 11.039749 9.791882 34 H 6.984651 8.246251 8.652066 7.900043 6.573183 35 H 8.102928 8.923387 8.717362 7.641460 6.671366 36 H 6.251252 7.320114 7.320560 6.249422 4.962115 37 H 2.923498 4.253715 5.283556 5.303812 4.304209 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871190 3.392692 2.145006 1.083332 42 H 8.610084 9.730561 9.775265 8.706422 7.439651 43 H 8.502352 9.727587 10.008334 9.124590 7.809139 31 32 33 34 35 31 C 0.000000 32 H 15.019091 0.000000 33 H 13.463568 4.165985 0.000000 34 H 10.040050 5.510445 6.080521 0.000000 35 H 9.822251 7.950817 7.025785 4.190722 0.000000 36 H 8.638311 6.873440 4.873708 3.970078 5.143682 37 H 6.623481 9.745321 9.774917 5.015288 7.510495 38 H 4.583317 11.782590 11.261573 6.924076 8.544021 39 H 2.675138 14.051050 13.152244 9.050246 9.876278 40 H 2.676101 13.192908 11.226370 8.483407 7.734893 41 H 4.596810 10.721480 8.920098 6.136640 5.917747 42 H 11.083042 5.194896 2.573190 4.782275 6.256885 43 H 11.371393 4.811155 3.529805 4.757745 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589669 2.280471 0.000000 39 H 8.309996 4.707679 2.454498 0.000000 40 H 6.579932 6.321481 4.956013 4.302101 0.000000 41 H 4.182903 4.775452 4.295504 4.955130 2.476303 42 H 2.492785 7.493911 8.823870 10.686082 8.984376 43 H 3.219977 6.969502 8.507376 10.579526 9.580653 41 42 43 41 H 0.000000 42 H 6.645235 0.000000 43 H 7.209415 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251294 0.0642732 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1509544237 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1168286426 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000021 0.000018 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1806 1313. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3236 3111. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001740 -0.000000245 0.000000163 2 9 -0.000000119 -0.000002549 -0.000000199 3 9 -0.000001294 0.000001143 -0.000000149 4 8 0.000001523 0.000000565 0.000000210 5 1 0.000001740 0.000000629 0.000000178 6 7 0.000000500 0.000001688 0.000000413 7 7 0.000001136 0.000001385 0.000000141 8 7 0.000000563 0.000001897 0.000000239 9 7 0.000000040 0.000000042 -0.000000037 10 7 -0.000001770 -0.000001451 -0.000000370 11 6 0.000001228 0.000001415 -0.000000033 12 6 0.000000155 0.000002197 0.000000007 13 6 0.000000529 0.000001872 0.000000316 14 6 0.000000544 0.000000893 0.000000184 15 6 -0.000000124 -0.000000034 0.000000148 16 6 0.000000198 -0.000001014 -0.000000088 17 6 -0.000000604 -0.000001708 -0.000000216 18 6 -0.000001357 -0.000001214 -0.000000237 19 6 -0.000001946 -0.000000845 -0.000000169 20 6 -0.000001373 0.000000400 -0.000000107 21 6 -0.000000000 0.000000738 -0.000000043 22 6 0.000000515 0.000000180 0.000000000 23 6 0.000001341 -0.000000722 0.000000150 24 6 0.000000502 -0.000000550 0.000000017 25 6 0.000000021 -0.000000726 -0.000000025 26 6 0.000000515 -0.000000989 0.000000005 27 6 0.000000061 -0.000001468 -0.000000229 28 6 -0.000000896 -0.000001024 -0.000000228 29 6 -0.000001301 -0.000000635 -0.000000366 30 6 -0.000000936 -0.000000425 -0.000000097 31 6 -0.000001437 -0.000001093 0.000000145 32 1 0.000001711 0.000001065 0.000000256 33 1 -0.000000643 0.000002431 0.000000118 34 1 0.000000905 -0.000001121 0.000000009 35 1 -0.000002019 -0.000002091 -0.000000304 36 1 -0.000000548 0.000001128 0.000000043 37 1 0.000002004 -0.000001043 0.000000099 38 1 0.000001303 -0.000001030 0.000000029 39 1 0.000000468 -0.000001425 -0.000000043 40 1 -0.000002197 -0.000000585 -0.000000205 41 1 -0.000001375 -0.000000277 -0.000000095 42 1 -0.000000270 0.000002183 0.000000123 43 1 0.000000966 0.000002409 0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002549 RMS 0.000001005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000099 Search for a local minimum. Step number 184 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= 3.55D-11 DEPred=-1.02D-11 R=-3.47D+00 Trust test=-3.47D+00 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-1.93397504D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.23132 0.76868 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 0.00000 -0.00000 2.53717 R4 2.55210 0.00000 -0.00000 0.00000 -0.00000 2.55210 R5 1.84804 0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 0.00000 2.60039 R7 2.56015 -0.00000 -0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 0.00000 -0.00000 2.49946 R9 2.55993 0.00000 -0.00000 0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 -0.00000 0.00000 2.49640 R11 2.53327 0.00000 -0.00000 0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 -0.00000 0.00000 2.74564 R13 2.45953 -0.00000 0.00000 -0.00000 0.00000 2.45953 R14 2.60212 0.00000 0.00000 -0.00000 0.00000 2.60212 R15 2.19177 -0.00000 -0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 -0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 0.00000 -0.00000 0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 0.00000 -0.00000 0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 0.00000 -0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 -0.00000 0.00000 2.79507 R24 2.77683 0.00000 0.00000 -0.00000 0.00000 2.77683 R25 2.99445 -0.00000 -0.00000 0.00000 -0.00000 2.99444 R26 2.54456 0.00000 -0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73731 0.00000 0.00000 -0.00000 0.00000 2.73732 R29 2.55281 -0.00000 -0.00000 0.00000 -0.00000 2.55281 R30 2.05702 0.00000 -0.00000 0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 -0.00000 0.00000 -0.00000 2.52553 R32 2.79147 -0.00000 -0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 -0.00000 0.00000 -0.00000 2.05060 R34 2.58399 -0.00000 -0.00000 0.00000 0.00000 2.58399 R35 2.04106 -0.00000 -0.00000 0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 0.00000 -0.00000 0.00000 2.78907 R37 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 -0.00000 0.00000 2.64549 R39 2.61821 -0.00000 -0.00000 0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 -0.00000 0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 -0.00000 0.00000 0.00000 2.71249 R45 2.61926 -0.00000 -0.00000 0.00000 -0.00000 2.61926 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 -0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86583 -0.00000 -0.00000 0.00000 -0.00000 1.86583 A3 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0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 -0.00000 -0.00000 0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.051058D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702866 5.253433 7.299982 2 9 0 -1.095080 8.018722 3.886620 3 9 0 3.921127 9.708288 4.018116 4 8 0 3.114607 5.637901 4.848984 5 1 0 3.291250 5.419321 3.912296 6 7 0 5.239020 7.464281 0.932079 7 7 0 4.373480 6.037487 2.444575 8 7 0 4.968088 7.082800 3.068156 9 7 0 2.058787 7.509278 8.470583 10 7 0 -0.511676 9.399499 15.388704 11 6 0 4.559892 6.315741 1.166697 12 6 0 5.473112 7.920349 2.151349 13 6 0 4.956315 7.167524 4.518565 14 6 0 3.554946 6.926153 5.049153 15 6 0 2.442627 8.032166 4.944378 16 6 0 1.083251 7.559940 4.602627 17 6 0 0.139082 8.436348 4.210731 18 6 0 0.379418 9.855953 4.369427 19 6 0 1.668174 10.259555 4.336085 20 6 0 2.682280 9.397529 4.456952 21 6 0 3.103866 7.548843 6.300878 22 6 0 2.323008 6.880690 7.361966 23 6 0 1.047565 5.474342 8.868860 24 6 0 1.335551 6.724878 9.341059 25 6 0 0.939870 7.282837 10.648894 26 6 0 0.403829 6.470889 11.656242 27 6 0 0.026636 7.010277 12.875416 28 6 0 0.187895 8.381325 13.106361 29 6 0 0.728929 9.202102 12.110890 30 6 0 1.100545 8.651697 10.894300 31 6 0 -0.198987 8.944590 14.368656 32 1 0 4.193082 5.666431 0.385219 33 1 0 5.989617 8.831734 2.412225 34 1 0 0.852071 6.506185 4.686074 35 1 0 -0.453359 10.488370 4.671795 36 1 0 3.744856 8.323864 6.708294 37 1 0 0.485852 4.683658 9.344120 38 1 0 0.287406 5.404422 11.498566 39 1 0 -0.386177 6.374529 13.650248 40 1 0 0.854423 10.263529 12.292061 41 1 0 1.520024 9.281000 10.118656 42 1 0 5.344802 8.140589 4.805516 43 1 0 5.602132 6.386950 4.928642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208298 0.000000 3 F 5.961297 5.294738 0.000000 4 O 2.854508 4.931117 4.231887 0.000000 5 H 3.745251 5.098769 4.336264 0.977940 0.000000 6 N 7.611992 7.011244 4.036835 4.815697 4.105772 7 N 5.596597 5.992490 4.019383 2.743286 1.925501 8 N 5.649479 6.189333 2.981902 2.948640 2.508290 9 N 2.566286 5.587408 5.303623 4.211031 5.163804 10 N 9.355291 11.599346 12.208004 11.763725 12.728394 11 C 6.848962 6.502064 4.477497 4.013422 3.154574 12 C 6.916330 6.794261 3.014996 4.248453 3.757206 13 C 4.688812 6.143555 2.788825 2.416777 2.489220 14 C 3.360718 4.916089 2.989549 1.376067 1.905918 15 C 3.717186 3.692479 2.419361 2.488607 2.934675 16 C 3.602724 2.338434 3.607019 2.807371 3.151835 17 C 4.703174 1.342615 3.994846 4.134299 4.373521 18 C 5.614522 2.404717 3.562151 5.050069 5.326485 19 C 5.817830 3.585934 2.341109 4.869797 5.122679 20 C 5.120118 4.061383 1.350514 3.804655 4.061236 21 C 2.868783 4.866269 3.246863 2.399960 3.205512 22 C 1.742523 5.005644 4.661612 2.913114 3.869537 23 C 1.714526 5.990619 7.050771 4.523142 5.441019 24 C 2.542847 6.110066 6.627191 4.952302 5.916140 25 C 3.989468 7.100063 7.664067 6.408919 7.374513 26 C 4.706028 8.062849 9.010721 7.374343 8.331368 27 C 6.081259 9.114475 10.044804 8.708765 9.670903 28 C 6.767044 9.315639 9.914336 9.180212 10.145695 29 C 6.299633 8.506822 8.714319 8.433876 9.385727 30 C 4.982982 7.370821 7.506928 7.048776 7.999739 31 C 8.198039 10.560932 11.166568 10.608404 11.573450 32 H 7.361093 6.764447 5.441370 4.592289 3.648922 33 H 7.420959 7.282016 2.761501 4.940045 4.601734 34 H 3.020886 2.591967 4.485391 2.428893 2.780216 35 H 6.241894 2.669732 4.491320 6.024021 6.347772 36 H 3.734617 5.610698 3.030636 3.326957 4.057060 37 H 2.446276 6.588346 8.087913 5.294070 6.157611 38 H 4.433332 8.166245 9.363991 7.229420 8.159338 39 H 6.778409 9.926446 11.065477 9.500544 10.452923 40 H 7.123325 8.915781 8.841444 9.050097 9.981230 41 H 4.919315 6.875346 6.569967 6.601842 7.521218 42 H 5.274631 6.506251 2.259321 3.352478 3.524233 43 H 4.702381 6.971452 3.832248 2.599077 2.703598 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181989 6.620933 6.150784 0.000000 10 N 15.678315 14.237919 13.681769 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410900 12 C 1.322655 2.200078 1.340549 7.194394 14.602504 13 C 3.609829 2.432717 1.452929 4.912323 12.370956 14 C 4.480623 2.871159 2.438414 3.779512 11.382493 15 C 4.923500 3.735767 3.286253 3.585369 10.939901 16 C 5.545492 4.219082 4.204072 3.989401 11.057451 17 C 6.140346 5.177255 5.143625 4.763514 11.238248 18 C 6.414919 5.851348 5.517208 5.014643 11.064667 19 C 5.670251 5.359323 4.752773 4.981032 11.298311 20 C 4.764357 4.266111 3.537181 4.479227 11.388791 21 C 5.778411 4.332112 3.760720 2.408604 9.954177 22 C 7.084289 5.394086 5.047188 1.301525 8.877406 23 C 9.193511 7.256052 7.183718 2.306980 7.768297 24 C 9.300254 7.567233 7.257599 1.376982 6.865846 25 C 10.626951 8.980614 8.586859 2.459327 5.390087 26 C 11.805658 10.039959 9.744851 3.737052 4.831788 27 C 13.039109 11.342126 10.982056 4.876596 3.509242 28 C 13.212417 11.691295 11.193837 5.074558 2.595220 29 C 12.178947 10.804406 10.209455 4.229186 3.510288 30 C 10.852777 9.431015 8.869490 2.845655 4.833025 31 C 14.570684 13.097420 12.564483 6.476490 1.159833 32 H 2.150652 2.100278 3.131275 8.562967 16.160912 33 H 2.150385 3.228120 2.128975 7.341935 14.525087 34 H 5.852840 4.200513 4.460015 4.096934 11.170378 35 H 7.452099 6.933199 6.600126 5.442119 10.772240 36 H 6.027940 4.878728 4.035733 2.571390 9.727516 37 H 10.054198 8.034316 8.076760 3.349824 7.731184 38 H 11.849563 9.953468 9.787622 4.091074 5.633147 39 H 13.949273 12.179287 11.880677 5.839043 3.491192 40 H 12.494385 11.279015 10.588659 4.862107 3.493132 41 H 10.075942 8.806482 8.150509 2.478994 5.649358 42 H 3.933458 3.307650 2.068635 4.962778 12.160882 43 H 4.155118 2.793260 2.085097 5.134225 12.484670 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056597 3.614561 1.517768 0.000000 15 C 4.658304 4.122784 2.692128 1.572099 0.000000 16 C 5.043875 5.040787 3.893799 2.590433 1.479085 17 C 5.771194 5.741009 4.991033 3.827763 2.451106 18 C 6.345624 5.883209 5.310167 4.373755 2.813112 19 C 5.827582 4.972173 4.517280 3.896144 2.435376 20 C 4.883505 3.909809 3.185585 2.686996 1.469433 21 C 5.477259 4.792696 2.598771 1.469024 1.584592 22 C 6.610913 6.176938 3.886066 2.620847 2.680474 23 C 8.506921 8.407935 6.088535 4.794254 4.887763 24 C 8.796815 8.380960 6.046678 4.835978 4.718625 25 C 10.195680 9.652200 7.329806 6.190552 5.946535 26 C 11.283948 10.869294 8.494520 7.334195 7.186334 27 C 12.574851 12.062252 9.703784 8.585245 8.353600 28 C 12.881637 12.172029 9.897545 8.852862 8.474886 29 C 11.949172 11.105972 8.924893 7.939424 7.460859 30 C 10.585368 9.802724 7.597350 6.570185 6.130789 31 C 14.277587 13.508677 11.258748 10.247889 9.829937 32 H 1.080213 3.136532 4.463221 4.873027 5.426483 33 H 3.150503 1.079563 2.876451 4.063527 4.430829 34 H 5.115683 5.456986 4.160558 2.759298 2.219280 35 H 7.404677 6.933285 6.349494 5.375714 3.807095 36 H 5.950305 4.890341 2.756749 2.177707 2.211852 37 H 9.280719 9.331928 7.031402 5.735404 5.865084 38 H 11.217493 10.981434 8.580656 7.388329 7.382913 39 H 13.427810 12.997903 10.609368 9.477107 9.302799 40 H 12.372924 11.386694 9.318691 8.419656 7.841544 41 H 9.908135 8.997570 6.901877 5.948620 5.402216 42 H 4.145739 2.666378 1.086333 2.176649 2.907518 43 H 3.904300 3.175109 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639519 3.734478 4.059049 3.642744 2.644889 22 C 3.100376 4.137619 4.645969 4.582739 3.860397 23 C 4.748867 5.594372 6.315840 6.620383 6.126061 24 C 4.818062 5.539038 5.952726 6.136314 5.728110 25 C 6.054311 6.589522 6.809312 7.017324 6.771120 26 C 7.169458 7.705112 8.034732 8.338900 8.098539 27 C 8.358086 8.781975 8.976312 9.282922 9.144504 28 C 8.590101 8.895934 8.862574 9.090474 9.059079 29 C 7.693911 7.959071 7.776884 7.902404 7.901680 30 C 6.385717 6.755803 6.674145 6.776252 6.670652 31 C 9.946694 10.176249 10.057321 10.289213 10.331928 32 H 5.571620 6.224299 6.926041 6.563633 5.725611 33 H 5.521571 6.133491 6.029428 4.941131 3.929314 34 H 1.082038 2.111832 3.397737 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478728 4.387719 4.375359 3.699579 2.711156 37 H 5.577781 6.368251 7.177154 7.587420 7.136476 38 H 7.268673 7.894753 8.405309 8.762418 8.441840 39 H 9.242503 9.676336 9.941835 10.298904 10.152371 40 H 8.154088 8.316141 7.947318 7.997485 8.091968 41 H 5.794773 6.125685 5.889413 5.866656 5.780944 42 H 4.305709 5.247930 5.271403 4.269423 2.964864 43 H 4.680008 5.878805 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093612 4.721439 3.029356 2.508523 1.400482 27 C 7.279007 5.973964 4.410655 3.779734 2.421918 28 C 7.450538 6.309413 5.210182 4.270647 2.794868 29 C 6.490750 5.521080 4.950604 3.765181 2.421881 30 C 5.131189 4.136214 3.768394 2.486044 1.399935 31 C 8.828702 7.727473 6.621500 5.706019 4.230254 32 H 6.302768 7.324384 9.050046 9.460066 10.887569 33 H 5.009490 6.461465 8.796823 8.608595 9.784771 34 H 2.960626 3.076412 4.312612 4.685133 6.013827 35 H 4.893729 5.287778 6.708845 6.258282 6.924033 36 H 1.085133 2.128776 4.479196 3.910621 4.947728 37 H 4.931998 3.482963 1.080081 2.211014 2.943518 38 H 6.288636 4.840920 2.738263 2.738074 2.162428 39 H 8.220258 6.865739 5.072240 4.653622 3.404636 40 H 6.951531 6.156799 5.889984 4.632703 3.404676 41 H 4.481557 3.742408 4.034334 2.678142 2.147181 42 H 2.758272 4.153796 6.487363 6.216870 7.367783 43 H 3.078045 4.113089 6.091162 6.147140 7.433746 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918118 13.235188 13.610276 12.727635 11.354134 33 H 11.055608 12.180033 12.174867 11.039752 9.791886 34 H 6.984655 8.246258 8.652082 7.900065 6.573205 35 H 8.102926 8.923392 8.717382 7.641494 6.671398 36 H 6.251254 7.320114 7.320556 6.249414 4.962107 37 H 2.923496 4.253714 5.283558 5.303814 4.304212 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871190 3.392692 2.145006 1.083332 42 H 8.610085 9.730559 9.775258 8.706411 7.439640 43 H 8.502353 9.727585 10.008326 9.124576 7.809125 31 32 33 34 35 31 C 0.000000 32 H 15.019091 0.000000 33 H 13.463573 4.165985 0.000000 34 H 10.040067 5.510434 6.080538 0.000000 35 H 9.822274 7.950801 7.025813 4.190722 0.000000 36 H 8.638307 6.873436 4.873714 3.970079 5.143678 37 H 6.623482 9.745322 9.774923 5.015288 7.510488 38 H 4.583316 11.782590 11.261584 6.924072 8.544007 39 H 2.675138 14.051049 13.152253 9.050249 9.876275 40 H 2.676101 13.192908 11.226371 8.483435 7.734940 41 H 4.596810 10.721480 8.920100 6.136670 5.917793 42 H 11.083035 5.194895 2.573190 4.782277 6.256887 43 H 11.371384 4.811160 3.529797 4.757744 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589675 2.280464 0.000000 39 H 8.309998 4.707676 2.454498 0.000000 40 H 6.579921 6.321484 4.956013 4.302101 0.000000 41 H 4.182889 4.775456 4.295504 4.955130 2.476302 42 H 2.492785 7.493910 8.823876 10.686083 8.984360 43 H 3.219980 6.969503 8.507383 10.579528 9.580634 41 42 43 41 H 0.000000 42 H 6.645218 0.000000 43 H 7.209396 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251291 0.0642731 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1507737692 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1166479907 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000012 -0.000012 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1914 1856. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2504 1732. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001698 -0.000000314 0.000000139 2 9 -0.000000145 -0.000002576 -0.000000201 3 9 -0.000001461 0.000001104 -0.000000013 4 8 0.000001550 0.000000600 0.000000154 5 1 0.000001754 0.000000603 0.000000207 6 7 0.000000402 0.000001872 0.000000146 7 7 0.000001450 0.000001371 0.000000211 8 7 0.000000540 0.000001784 0.000000178 9 7 -0.000000040 0.000000034 0.000000001 10 7 -0.000001776 -0.000001416 -0.000000276 11 6 0.000001211 0.000001327 0.000000215 12 6 -0.000000019 0.000002144 0.000000210 13 6 0.000000499 0.000001915 0.000000150 14 6 0.000000497 0.000000778 0.000000141 15 6 -0.000000185 0.000000204 -0.000000021 16 6 0.000000158 -0.000000951 -0.000000043 17 6 -0.000000513 -0.000001679 -0.000000168 18 6 -0.000001556 -0.000001494 -0.000000240 19 6 -0.000001746 -0.000000516 -0.000000187 20 6 -0.000001175 0.000000177 -0.000000139 21 6 0.000000119 0.000000677 0.000000024 22 6 0.000000482 0.000000155 0.000000048 23 6 0.000001438 -0.000000682 0.000000095 24 6 0.000000499 -0.000000483 0.000000028 25 6 0.000000035 -0.000000667 -0.000000046 26 6 0.000000583 -0.000000980 -0.000000030 27 6 0.000000117 -0.000001238 -0.000000088 28 6 -0.000000911 -0.000001051 -0.000000179 29 6 -0.000001438 -0.000000682 -0.000000239 30 6 -0.000000997 -0.000000516 -0.000000123 31 6 -0.000001389 -0.000001208 -0.000000133 32 1 0.000001754 0.000001054 0.000000224 33 1 -0.000000687 0.000002525 0.000000118 34 1 0.000000907 -0.000001113 0.000000012 35 1 -0.000002021 -0.000002053 -0.000000338 36 1 -0.000000529 0.000001133 0.000000050 37 1 0.000001997 -0.000001059 0.000000099 38 1 0.000001365 -0.000001067 0.000000050 39 1 0.000000539 -0.000001431 -0.000000044 40 1 -0.000002256 -0.000000600 -0.000000241 41 1 -0.000001424 -0.000000260 -0.000000140 42 1 -0.000000299 0.000002181 0.000000129 43 1 0.000000972 0.000002400 0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002576 RMS 0.000001009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000021 Search for a local minimum. Step number 185 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= -1.00D-11 DEPred=-4.05D-11 R= 2.47D-01 Trust test= 2.47D-01 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-7.98003046D-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: 0.83962 0.16038 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 0.00000 -0.00000 0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 0.00000 2.55210 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 -0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 -0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 -0.00000 0.00000 0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 -0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 0.00000 -0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 0.00000 -0.00000 0.00000 -0.00000 2.79507 R24 2.77683 -0.00000 -0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 0.00000 0.00000 0.00000 0.00000 2.54456 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 0.00000 -0.00000 0.00000 -0.00000 2.73732 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 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-0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 -0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.356880D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702865 5.253433 7.299982 2 9 0 -1.095079 8.018724 3.886618 3 9 0 3.921128 9.708289 4.018118 4 8 0 3.114606 5.637901 4.848984 5 1 0 3.291250 5.419320 3.912296 6 7 0 5.239018 7.464280 0.932079 7 7 0 4.373482 6.037485 2.444575 8 7 0 4.968088 7.082799 3.068156 9 7 0 2.058786 7.509278 8.470583 10 7 0 -0.511675 9.399498 15.388705 11 6 0 4.559893 6.315739 1.166698 12 6 0 5.473109 7.920349 2.151349 13 6 0 4.956314 7.167523 4.518565 14 6 0 3.554945 6.926153 5.049153 15 6 0 2.442627 8.032167 4.944378 16 6 0 1.083252 7.559941 4.602627 17 6 0 0.139083 8.436350 4.210730 18 6 0 0.379420 9.855955 4.369425 19 6 0 1.668176 10.259556 4.336084 20 6 0 2.682281 9.397530 4.456952 21 6 0 3.103866 7.548843 6.300878 22 6 0 2.323008 6.880690 7.361966 23 6 0 1.047564 5.474342 8.868860 24 6 0 1.335551 6.724879 9.341059 25 6 0 0.939870 7.282837 10.648894 26 6 0 0.403831 6.470888 11.656243 27 6 0 0.026638 7.010276 12.875417 28 6 0 0.187896 8.381324 13.106362 29 6 0 0.728927 9.202102 12.110890 30 6 0 1.100542 8.651697 10.894299 31 6 0 -0.198986 8.944589 14.368657 32 1 0 4.193084 5.666428 0.385220 33 1 0 5.989612 8.831735 2.412225 34 1 0 0.852071 6.506187 4.686074 35 1 0 -0.453358 10.488372 4.671792 36 1 0 3.744856 8.323863 6.708294 37 1 0 0.485851 4.683658 9.344120 38 1 0 0.287410 5.404421 11.498567 39 1 0 -0.386173 6.374528 13.650249 40 1 0 0.854419 10.263529 12.292060 41 1 0 1.520019 9.281001 10.118655 42 1 0 5.344802 8.140588 4.805516 43 1 0 5.602131 6.386949 4.928642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208299 0.000000 3 F 5.961297 5.294739 0.000000 4 O 2.854508 4.931117 4.231887 0.000000 5 H 3.745251 5.098769 4.336265 0.977940 0.000000 6 N 7.611991 7.011240 4.036836 4.815696 4.105770 7 N 5.596597 5.992492 4.019386 2.743286 1.925501 8 N 5.649479 6.189332 2.981904 2.948639 2.508290 9 N 2.566286 5.587409 5.303622 4.211031 5.163804 10 N 9.355291 11.599349 12.208003 11.763725 12.728394 11 C 6.848962 6.502064 4.477500 4.013422 3.154573 12 C 6.916328 6.794257 3.014995 4.248452 3.757205 13 C 4.688812 6.143555 2.788825 2.416777 2.489220 14 C 3.360717 4.916089 2.989549 1.376066 1.905918 15 C 3.717187 3.692479 2.419361 2.488607 2.934676 16 C 3.602724 2.338434 3.607020 2.807370 3.151836 17 C 4.703175 1.342615 3.994846 4.134298 4.373522 18 C 5.614524 2.404717 3.562151 5.050069 5.326486 19 C 5.817831 3.585934 2.341109 4.869797 5.122680 20 C 5.120118 4.061383 1.350514 3.804655 4.061237 21 C 2.868783 4.866269 3.246863 2.399961 3.205512 22 C 1.742523 5.005645 4.661611 2.913114 3.869538 23 C 1.714526 5.990621 7.050771 4.523142 5.441019 24 C 2.542846 6.110067 6.627190 4.952302 5.916140 25 C 3.989468 7.100065 7.664066 6.408919 7.374513 26 C 4.706027 8.062852 9.010721 7.374343 8.331368 27 C 6.081259 9.114479 10.044803 8.708764 9.670903 28 C 6.767044 9.315641 9.914335 9.180212 10.145695 29 C 6.299633 8.506822 8.714318 8.433876 9.385728 30 C 4.982982 7.370821 7.506927 7.048777 7.999740 31 C 8.198039 10.560935 11.166568 10.608404 11.573451 32 H 7.361092 6.764448 5.441373 4.592289 3.648922 33 H 7.420958 7.282010 2.761497 4.940044 4.601733 34 H 3.020886 2.591967 4.485391 2.428893 2.780217 35 H 6.241896 2.669731 4.491319 6.024021 6.347772 36 H 3.734617 5.610699 3.030635 3.326957 4.057060 37 H 2.446276 6.588348 8.087913 5.294070 6.157611 38 H 4.433332 8.166249 9.363990 7.229419 8.159338 39 H 6.778409 9.926451 11.065476 9.500544 10.452923 40 H 7.123325 8.915781 8.841443 9.050097 9.981230 41 H 4.919314 6.875345 6.569966 6.601842 7.521219 42 H 5.274631 6.506250 2.259320 3.352478 3.524233 43 H 4.702381 6.971451 3.832248 2.599077 2.703597 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181989 6.620934 6.150784 0.000000 10 N 15.678315 14.237920 13.681770 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410900 12 C 1.322655 2.200078 1.340549 7.194393 14.602503 13 C 3.609829 2.432717 1.452929 4.912323 12.370956 14 C 4.480623 2.871160 2.438414 3.779512 11.382494 15 C 4.923499 3.735769 3.286254 3.585369 10.939902 16 C 5.545490 4.219085 4.204072 3.989401 11.057451 17 C 6.140342 5.177257 5.143624 4.763515 11.238250 18 C 6.414916 5.851350 5.517207 5.014645 11.064670 19 C 5.670249 5.359326 4.752772 4.981033 11.298313 20 C 4.764356 4.266114 3.537181 4.479227 11.388792 21 C 5.778410 4.332113 3.760720 2.408605 9.954177 22 C 7.084288 5.394087 5.047188 1.301525 8.877407 23 C 9.193510 7.256052 7.183718 2.306980 7.768297 24 C 9.300253 7.567234 7.257599 1.376982 6.865846 25 C 10.626951 8.980615 8.586859 2.459327 5.390087 26 C 11.805657 10.039959 9.744850 3.737052 4.831788 27 C 13.039108 11.342126 10.982056 4.876596 3.509242 28 C 13.212417 11.691296 11.193837 5.074558 2.595220 29 C 12.178947 10.804408 10.209455 4.229186 3.510289 30 C 10.852777 9.431017 8.869491 2.845655 4.833025 31 C 14.570684 13.097421 12.564483 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562968 16.160913 33 H 2.150385 3.228120 2.128975 7.341934 14.525086 34 H 5.852839 4.200516 4.460015 4.096933 11.170378 35 H 7.452095 6.933201 6.600125 5.442122 10.772246 36 H 6.027940 4.878729 4.035733 2.571390 9.727517 37 H 10.054197 8.034316 8.076760 3.349824 7.731184 38 H 11.849561 9.953468 9.787621 4.091074 5.633147 39 H 13.949272 12.179287 11.880676 5.839043 3.491192 40 H 12.494385 11.279016 10.588660 4.862107 3.493132 41 H 10.075942 8.806483 8.150510 2.478995 5.649358 42 H 3.933458 3.307650 2.068635 4.962778 12.160882 43 H 4.155118 2.793258 2.085097 5.134225 12.484670 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056598 3.614560 1.517768 0.000000 15 C 4.658305 4.122782 2.692128 1.572100 0.000000 16 C 5.043876 5.040784 3.893799 2.590433 1.479085 17 C 5.771194 5.741005 4.991033 3.827763 2.451106 18 C 6.345624 5.883205 5.310167 4.373755 2.813112 19 C 5.827583 4.972169 4.517280 3.896145 2.435376 20 C 4.883506 3.909807 3.185585 2.686996 1.469433 21 C 5.477259 4.792695 2.598771 1.469024 1.584592 22 C 6.610913 6.176937 3.886066 2.620847 2.680474 23 C 8.506921 8.407934 6.088535 4.794254 4.887763 24 C 8.796815 8.380959 6.046678 4.835978 4.718625 25 C 10.195680 9.652199 7.329806 6.190552 5.946535 26 C 11.283948 10.869292 8.494519 7.334195 7.186334 27 C 12.574851 12.062251 9.703784 8.585245 8.353600 28 C 12.881637 12.172029 9.897545 8.852862 8.474886 29 C 11.949173 11.105972 8.924893 7.939424 7.460858 30 C 10.585369 9.802723 7.597351 6.570185 6.130789 31 C 14.277588 13.508676 11.258748 10.247889 9.829937 32 H 1.080213 3.136533 4.463221 4.873028 5.426485 33 H 3.150503 1.079563 2.876452 4.063526 4.430826 34 H 5.115684 5.456984 4.160557 2.759298 2.219280 35 H 7.404677 6.933281 6.349494 5.375714 3.807095 36 H 5.950305 4.890340 2.756749 2.177707 2.211852 37 H 9.280719 9.331927 7.031402 5.735404 5.865084 38 H 11.217492 10.981432 8.580655 7.388328 7.382913 39 H 13.427810 12.997902 10.609368 9.477107 9.302799 40 H 12.372925 11.386694 9.318693 8.419657 7.841544 41 H 9.908136 8.997570 6.901879 5.948620 5.402216 42 H 4.145739 2.666378 1.086333 2.176649 2.907518 43 H 3.904300 3.175110 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639519 3.734478 4.059050 3.642745 2.644889 22 C 3.100376 4.137620 4.645970 4.582740 3.860397 23 C 4.748867 5.594373 6.315842 6.620385 6.126062 24 C 4.818062 5.539039 5.952728 6.136315 5.728110 25 C 6.054312 6.589523 6.809315 7.017326 6.771120 26 C 7.169459 7.705115 8.034736 8.338903 8.098540 27 C 8.358087 8.781978 8.976316 9.282924 9.144505 28 C 8.590101 8.895936 8.862578 9.090477 9.059079 29 C 7.693910 7.959072 7.776886 7.902406 7.901680 30 C 6.385716 6.755804 6.674147 6.776253 6.670652 31 C 9.946694 10.176251 10.057325 10.289216 10.331929 32 H 5.571621 6.224300 6.926042 6.563635 5.725613 33 H 5.521566 6.133486 6.029421 4.941125 3.929310 34 H 1.082038 2.111832 3.397737 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478728 4.387720 4.375360 3.699580 2.711156 37 H 5.577782 6.368253 7.177156 7.587421 7.136477 38 H 7.268674 7.894756 8.405313 8.762421 8.441840 39 H 9.242504 9.676339 9.941839 10.298907 10.152372 40 H 8.154087 8.316141 7.947320 7.997486 8.091968 41 H 5.794772 6.125684 5.889413 5.866656 5.780944 42 H 4.305709 5.247929 5.271402 4.269423 2.964864 43 H 4.680008 5.878805 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093611 4.721439 3.029356 2.508523 1.400482 27 C 7.279007 5.973964 4.410655 3.779734 2.421918 28 C 7.450538 6.309413 5.210182 4.270647 2.794868 29 C 6.490750 5.521080 4.950604 3.765181 2.421881 30 C 5.131190 4.136214 3.768394 2.486044 1.399935 31 C 8.828703 7.727474 6.621500 5.706019 4.230254 32 H 6.302769 7.324384 9.050046 9.460067 10.887570 33 H 5.009488 6.461463 8.796821 8.608593 9.784769 34 H 2.960625 3.076411 4.312611 4.685132 6.013827 35 H 4.893730 5.287780 6.708849 6.258286 6.924037 36 H 1.085133 2.128776 4.479196 3.910621 4.947728 37 H 4.931998 3.482963 1.080081 2.211013 2.943518 38 H 6.288636 4.840919 2.738263 2.738074 2.162428 39 H 8.220258 6.865739 5.072240 4.653622 3.404636 40 H 6.951532 6.156799 5.889984 4.632703 3.404676 41 H 4.481558 3.742408 4.034334 2.678142 2.147181 42 H 2.758272 4.153796 6.487363 6.216871 7.367783 43 H 3.078045 4.113089 6.091162 6.147140 7.433746 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918118 13.235188 13.610277 12.727636 11.354135 33 H 11.055606 12.180032 12.174866 11.039751 9.791885 34 H 6.984655 8.246258 8.652081 7.900064 6.573204 35 H 8.102932 8.923398 8.717387 7.641497 6.671400 36 H 6.251253 7.320114 7.320556 6.249415 4.962108 37 H 2.923496 4.253714 5.283557 5.303814 4.304212 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392692 2.145006 1.083332 42 H 8.610084 9.730559 9.775259 8.706412 7.439641 43 H 8.502352 9.727584 10.008326 9.124577 7.809127 31 32 33 34 35 31 C 0.000000 32 H 15.019092 0.000000 33 H 13.463572 4.165985 0.000000 34 H 10.040066 5.510436 6.080534 0.000000 35 H 9.822279 7.950803 7.025806 4.190722 0.000000 36 H 8.638308 6.873436 4.873713 3.970079 5.143680 37 H 6.623482 9.745322 9.774922 5.015288 7.510491 38 H 4.583317 11.782589 11.261581 6.924073 8.544014 39 H 2.675138 14.051050 13.152251 9.050249 9.876282 40 H 2.676101 13.192909 11.226371 8.483434 7.734942 41 H 4.596811 10.721482 8.920100 6.136667 5.917794 42 H 11.083035 5.194895 2.573190 4.782276 6.256887 43 H 11.371384 4.811159 3.529799 4.757744 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589674 2.280465 0.000000 39 H 8.309998 4.707676 2.454498 0.000000 40 H 6.579922 6.321483 4.956013 4.302101 0.000000 41 H 4.182891 4.775455 4.295504 4.955130 2.476302 42 H 2.492785 7.493910 8.823874 10.686082 8.984362 43 H 3.219980 6.969503 8.507382 10.579526 9.580636 41 42 43 41 H 0.000000 42 H 6.645220 0.000000 43 H 7.209398 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251291 0.0642731 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1507224203 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1165966432 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000003 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2032 758. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2857 2707. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 1 cycles NFock= 1 Conv=0.95D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001670 -0.000000292 0.000000133 2 9 -0.000000174 -0.000002587 -0.000000172 3 9 -0.000001265 0.000001135 -0.000000202 4 8 0.000001605 0.000000560 0.000000212 5 1 0.000001720 0.000000632 0.000000174 6 7 0.000000585 0.000001804 0.000000288 7 7 0.000001003 0.000001411 0.000000157 8 7 0.000000623 0.000001862 0.000000172 9 7 0.000000042 0.000000015 -0.000000048 10 7 -0.000001794 -0.000001359 -0.000000248 11 6 0.000001146 0.000001469 0.000000158 12 6 0.000000238 0.000002003 0.000000079 13 6 0.000000412 0.000001880 0.000000257 14 6 0.000000493 0.000000907 0.000000111 15 6 -0.000000151 -0.000000025 -0.000000007 16 6 0.000000181 -0.000000976 -0.000000122 17 6 -0.000000490 -0.000001641 -0.000000153 18 6 -0.000001435 -0.000001383 -0.000000144 19 6 -0.000001946 -0.000000578 -0.000000173 20 6 -0.000001380 0.000000238 -0.000000028 21 6 0.000000066 0.000000652 0.000000037 22 6 0.000000506 0.000000173 0.000000060 23 6 0.000001435 -0.000000727 0.000000069 24 6 0.000000504 -0.000000457 -0.000000002 25 6 0.000000022 -0.000000661 -0.000000025 26 6 0.000000463 -0.000000979 -0.000000010 27 6 0.000000015 -0.000001076 -0.000000105 28 6 -0.000000927 -0.000001016 -0.000000112 29 6 -0.000001392 -0.000000772 -0.000000070 30 6 -0.000000882 -0.000000500 -0.000000069 31 6 -0.000001337 -0.000001338 -0.000000354 32 1 0.000001718 0.000001086 0.000000238 33 1 -0.000000633 0.000002449 0.000000130 34 1 0.000000920 -0.000001086 -0.000000022 35 1 -0.000001985 -0.000002095 -0.000000296 36 1 -0.000000540 0.000001144 0.000000036 37 1 0.000001994 -0.000001071 0.000000106 38 1 0.000001304 -0.000001069 0.000000018 39 1 0.000000478 -0.000001414 -0.000000090 40 1 -0.000002184 -0.000000633 -0.000000234 41 1 -0.000001342 -0.000000273 -0.000000135 42 1 -0.000000289 0.000002203 0.000000130 43 1 0.000001003 0.000002382 0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002587 RMS 0.000000998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000601 RMS 0.000000145 Search for a local minimum. Step number 186 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -4.50D-11 DEPred=-1.36D-12 R= 3.32D+01 Trust test= 3.32D+01 RLast= 1.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-4.68158812D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.12238 0.87762 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 -0.00000 0.00000 2.53717 R4 2.55210 0.00000 -0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 0.00000 2.60039 R7 2.56014 -0.00000 -0.00000 0.00000 0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 0.00000 0.00000 2.49946 R9 2.55993 0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 -0.00000 0.00000 2.49640 R11 2.53327 0.00000 -0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 -0.00000 0.00000 2.74564 R13 2.45953 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0.00000 -0.00000 0.00088 D110 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 0.00000 0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.182262D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702868 5.253431 7.299983 2 9 0 -1.095080 8.018724 3.886626 3 9 0 3.921127 9.708287 4.018116 4 8 0 3.114607 5.637900 4.848984 5 1 0 3.291250 5.419320 3.912295 6 7 0 5.239018 7.464283 0.932078 7 7 0 4.373479 6.037488 2.444573 8 7 0 4.968087 7.082800 3.068154 9 7 0 2.058788 7.509277 8.470583 10 7 0 -0.511681 9.399502 15.388700 11 6 0 4.559890 6.315743 1.166696 12 6 0 5.473111 7.920350 2.151348 13 6 0 4.956315 7.167523 4.518563 14 6 0 3.554946 6.926152 5.049153 15 6 0 2.442628 8.032165 4.944379 16 6 0 1.083252 7.559940 4.602630 17 6 0 0.139082 8.436349 4.210736 18 6 0 0.379419 9.855954 4.369433 19 6 0 1.668175 10.259555 4.336089 20 6 0 2.682281 9.397529 4.456953 21 6 0 3.103868 7.548841 6.300878 22 6 0 2.323011 6.880689 7.361967 23 6 0 1.047567 5.474341 8.868861 24 6 0 1.335553 6.724878 9.341059 25 6 0 0.939871 7.282837 10.648893 26 6 0 0.403829 6.470889 11.656242 27 6 0 0.026636 7.010277 12.875415 28 6 0 0.187893 8.381326 13.106359 29 6 0 0.728927 9.202103 12.110888 30 6 0 1.100544 8.651697 10.894298 31 6 0 -0.198990 8.944592 14.368653 32 1 0 4.193079 5.666434 0.385217 33 1 0 5.989617 8.831734 2.412225 34 1 0 0.852072 6.506185 4.686076 35 1 0 -0.453358 10.488371 4.671802 36 1 0 3.744859 8.323861 6.708294 37 1 0 0.485853 4.683657 9.344121 38 1 0 0.287408 5.404421 11.498567 39 1 0 -0.386178 6.374530 13.650247 40 1 0 0.854419 10.263530 12.292058 41 1 0 1.520022 9.281000 10.118654 42 1 0 5.344803 8.140587 4.805515 43 1 0 5.602133 6.386948 4.928640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208297 0.000000 3 F 5.961297 5.294738 0.000000 4 O 2.854509 4.931118 4.231887 0.000000 5 H 3.745251 5.098769 4.336264 0.977940 0.000000 6 N 7.611993 7.011246 4.036834 4.815698 4.105772 7 N 5.596598 5.992491 4.019382 2.743286 1.925502 8 N 5.649480 6.189334 2.981902 2.948640 2.508291 9 N 2.566286 5.587404 5.303623 4.211032 5.163804 10 N 9.355291 11.599336 12.208002 11.763726 12.728394 11 C 6.848963 6.502066 4.477496 4.013422 3.154574 12 C 6.916330 6.794262 3.014995 4.248453 3.757206 13 C 4.688812 6.143556 2.788825 2.416777 2.489220 14 C 3.360718 4.916089 2.989549 1.376067 1.905918 15 C 3.717187 3.692479 2.419361 2.488607 2.934675 16 C 3.602724 2.338434 3.607019 2.807371 3.151836 17 C 4.703173 1.342615 3.994846 4.134299 4.373522 18 C 5.614522 2.404717 3.562151 5.050069 5.326486 19 C 5.817830 3.585934 2.341109 4.869797 5.122679 20 C 5.120118 4.061383 1.350514 3.804655 4.061236 21 C 2.868783 4.866268 3.246864 2.399961 3.205512 22 C 1.742523 5.005643 4.661612 2.913114 3.869538 23 C 1.714526 5.990616 7.050771 4.523143 5.441019 24 C 2.542846 6.110062 6.627191 4.952303 5.916140 25 C 3.989468 7.100057 7.664066 6.408920 7.374513 26 C 4.706028 8.062843 9.010721 7.374344 8.331369 27 C 6.081259 9.114468 10.044803 8.708765 9.670904 28 C 6.767044 9.315631 9.914334 9.180212 10.145695 29 C 6.299633 8.506813 8.714317 8.433876 9.385727 30 C 4.982982 7.370813 7.506927 7.048777 7.999739 31 C 8.198039 10.560923 11.166567 10.608405 11.573451 32 H 7.361094 6.764449 5.441368 4.592290 3.648922 33 H 7.420960 7.282017 2.761500 4.940045 4.601735 34 H 3.020886 2.591967 4.485391 2.428893 2.780216 35 H 6.241893 2.669731 4.491320 6.024021 6.347772 36 H 3.734617 5.610698 3.030637 3.326957 4.057060 37 H 2.446276 6.588343 8.087913 5.294071 6.157612 38 H 4.433332 8.166240 9.363991 7.229421 8.159339 39 H 6.778409 9.926440 11.065476 9.500545 10.452924 40 H 7.123325 8.915771 8.841442 9.050097 9.981229 41 H 4.919314 6.875338 6.569966 6.601842 7.521218 42 H 5.274631 6.506251 2.259322 3.352478 3.524233 43 H 4.702382 6.971452 3.832249 2.599077 2.703598 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181989 6.620933 6.150784 0.000000 10 N 15.678314 14.237919 13.681769 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410899 12 C 1.322655 2.200078 1.340549 7.194394 14.602503 13 C 3.609829 2.432717 1.452929 4.912323 12.370957 14 C 4.480623 2.871159 2.438414 3.779512 11.382493 15 C 4.923500 3.735767 3.286253 3.585368 10.939899 16 C 5.545493 4.219083 4.204072 3.989399 11.057446 17 C 6.140347 5.177256 5.143625 4.763511 11.238240 18 C 6.414920 5.851348 5.517208 5.014640 11.064658 19 C 5.670252 5.359323 4.752773 4.981030 11.298305 20 C 4.764356 4.266110 3.537180 4.479226 11.388788 21 C 5.778411 4.332112 3.760720 2.408604 9.954177 22 C 7.084289 5.394086 5.047188 1.301525 8.877406 23 C 9.193511 7.256053 7.183719 2.306980 7.768297 24 C 9.300254 7.567234 7.257600 1.376982 6.865846 25 C 10.626951 8.980614 8.586859 2.459327 5.390087 26 C 11.805658 10.039960 9.744851 3.737052 4.831788 27 C 13.039109 11.342127 10.982057 4.876596 3.509242 28 C 13.212417 11.691296 11.193837 5.074558 2.595220 29 C 12.178946 10.804406 10.209455 4.229186 3.510288 30 C 10.852776 9.431015 8.869490 2.845655 4.833025 31 C 14.570683 13.097420 12.564483 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562967 16.160911 33 H 2.150385 3.228120 2.128975 7.341935 14.525087 34 H 5.852841 4.200514 4.460016 4.096932 11.170374 35 H 7.452100 6.933200 6.600126 5.442115 10.772230 36 H 6.027939 4.878728 4.035733 2.571390 9.727517 37 H 10.054199 8.034317 8.076761 3.349824 7.731184 38 H 11.849563 9.953469 9.787623 4.091074 5.633147 39 H 13.949273 12.179288 11.880677 5.839043 3.491192 40 H 12.494384 11.279014 10.588659 4.862107 3.493132 41 H 10.075940 8.806481 8.150509 2.478994 5.649358 42 H 3.933458 3.307650 2.068635 4.962778 12.160883 43 H 4.155118 2.793260 2.085097 5.134226 12.484673 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056598 3.614561 1.517768 0.000000 15 C 4.658304 4.122784 2.692127 1.572099 0.000000 16 C 5.043876 5.040787 3.893800 2.590433 1.479085 17 C 5.771195 5.741010 4.991033 3.827763 2.451106 18 C 6.345625 5.883210 5.310167 4.373755 2.813112 19 C 5.827583 4.972173 4.517280 3.896145 2.435376 20 C 4.883504 3.909808 3.185585 2.686996 1.469433 21 C 5.477259 4.792695 2.598771 1.469024 1.584592 22 C 6.610914 6.176938 3.886066 2.620847 2.680473 23 C 8.506922 8.407935 6.088536 4.794255 4.887762 24 C 8.796816 8.380960 6.046679 4.835978 4.718624 25 C 10.195680 9.652200 7.329807 6.190553 5.946533 26 C 11.283948 10.869294 8.494520 7.334196 7.186333 27 C 12.574852 12.062252 9.703785 8.585245 8.353599 28 C 12.881637 12.172029 9.897546 8.852862 8.474884 29 C 11.949172 11.105971 8.924894 7.939424 7.460856 30 C 10.585368 9.802723 7.597351 6.570184 6.130787 31 C 14.277587 13.508677 11.258749 10.247889 9.829935 32 H 1.080213 3.136533 4.463221 4.873027 5.426483 33 H 3.150503 1.079563 2.876451 4.063527 4.430829 34 H 5.115684 5.456987 4.160558 2.759298 2.219280 35 H 7.404677 6.933285 6.349494 5.375714 3.807095 36 H 5.950305 4.890340 2.756749 2.177707 2.211852 37 H 9.280720 9.331928 7.031403 5.735404 5.865083 38 H 11.217494 10.981434 8.580657 7.388329 7.382912 39 H 13.427811 12.997903 10.609369 9.477108 9.302797 40 H 12.372923 11.386693 9.318692 8.419656 7.841542 41 H 9.908134 8.997569 6.901878 5.948620 5.402214 42 H 4.145739 2.666377 1.086333 2.176649 2.907518 43 H 3.904300 3.175108 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639519 3.734477 4.059048 3.642743 2.644889 22 C 3.100375 4.137618 4.645967 4.582738 3.860397 23 C 4.748866 5.594369 6.315838 6.620382 6.126061 24 C 4.818060 5.539034 5.952722 6.136311 5.728109 25 C 6.054308 6.589517 6.809307 7.017320 6.771118 26 C 7.169455 7.705108 8.034727 8.338897 8.098538 27 C 8.358083 8.781970 8.976306 9.282917 9.144502 28 C 8.590097 8.895928 8.862567 9.090469 9.059076 29 C 7.693906 7.959064 7.776876 7.902398 7.901677 30 C 6.385713 6.755797 6.674138 6.776247 6.670649 31 C 9.946689 10.176242 10.057313 10.289208 10.331925 32 H 5.571620 6.224300 6.926041 6.563633 5.725610 33 H 5.521571 6.133492 6.029428 4.941131 3.929314 34 H 1.082038 2.111832 3.397737 3.856981 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478728 4.387719 4.375358 3.699578 2.711156 37 H 5.577780 6.368249 7.177151 7.587418 7.136476 38 H 7.268671 7.894749 8.405305 8.762416 8.441839 39 H 9.242500 9.676331 9.941829 10.298900 10.152370 40 H 8.154083 8.316133 7.947310 7.997478 8.091965 41 H 5.794769 6.125678 5.889405 5.866650 5.780941 42 H 4.305709 5.247930 5.271403 4.269423 2.964864 43 H 4.680008 5.878805 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093612 4.721439 3.029356 2.508523 1.400482 27 C 7.279007 5.973964 4.410655 3.779734 2.421918 28 C 7.450538 6.309413 5.210182 4.270647 2.794868 29 C 6.490750 5.521080 4.950604 3.765181 2.421881 30 C 5.131189 4.136214 3.768394 2.486044 1.399935 31 C 8.828702 7.727473 6.621500 5.706019 4.230254 32 H 6.302768 7.324384 9.050047 9.460067 10.887570 33 H 5.009490 6.461464 8.796823 8.608595 9.784770 34 H 2.960625 3.076411 4.312610 4.685131 6.013825 35 H 4.893728 5.287776 6.708843 6.258278 6.924027 36 H 1.085133 2.128776 4.479197 3.910621 4.947728 37 H 4.931998 3.482963 1.080081 2.211013 2.943518 38 H 6.288636 4.840920 2.738263 2.738074 2.162428 39 H 8.220258 6.865739 5.072240 4.653622 3.404636 40 H 6.951531 6.156799 5.889984 4.632703 3.404676 41 H 4.481557 3.742407 4.034334 2.678142 2.147181 42 H 2.758272 4.153796 6.487364 6.216871 7.367783 43 H 3.078045 4.113089 6.091163 6.147141 7.433748 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918119 13.235188 13.610276 12.727634 11.354134 33 H 11.055607 12.180033 12.174867 11.039751 9.791885 34 H 6.984653 8.246256 8.652078 7.900061 6.573202 35 H 8.102921 8.923385 8.717373 7.641484 6.671389 36 H 6.251254 7.320114 7.320557 6.249414 4.962107 37 H 2.923496 4.253714 5.283557 5.303814 4.304212 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392692 2.145006 1.083332 42 H 8.610085 9.730560 9.775259 8.706411 7.439640 43 H 8.502355 9.727587 10.008328 9.124578 7.809128 31 32 33 34 35 31 C 0.000000 32 H 15.019090 0.000000 33 H 13.463572 4.165985 0.000000 34 H 10.040063 5.510435 6.080538 0.000000 35 H 9.822265 7.950802 7.025813 4.190722 0.000000 36 H 8.638308 6.873436 4.873713 3.970079 5.143678 37 H 6.623482 9.745323 9.774924 5.015287 7.510485 38 H 4.583317 11.782591 11.261584 6.924071 8.544003 39 H 2.675138 14.051050 13.152253 9.050246 9.876268 40 H 2.676101 13.192907 11.226370 8.483431 7.734929 41 H 4.596810 10.721479 8.920099 6.136666 5.917784 42 H 11.083036 5.194895 2.573190 4.782276 6.256887 43 H 11.371386 4.811160 3.529797 4.757744 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589675 2.280465 0.000000 39 H 8.309998 4.707677 2.454498 0.000000 40 H 6.579922 6.321484 4.956013 4.302101 0.000000 41 H 4.182890 4.775455 4.295504 4.955130 2.476302 42 H 2.492785 7.493911 8.823876 10.686083 8.984361 43 H 3.219980 6.969504 8.507385 10.579530 9.580636 41 42 43 41 H 0.000000 42 H 6.645219 0.000000 43 H 7.209398 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251292 0.0642731 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1508846228 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1167588408 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000005 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2339 1574. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2110 1847. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 2 cycles NFock= 2 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 0.000001690 -0.000000284 0.000000126 2 9 -0.000000140 -0.000002599 -0.000000227 3 9 -0.000001131 0.000001158 -0.000000090 4 8 0.000001552 0.000000606 0.000000196 5 1 0.000001766 0.000000614 0.000000180 6 7 0.000000379 0.000001867 0.000000330 7 7 0.000001354 0.000001101 0.000000196 8 7 0.000000621 0.000001946 0.000000214 9 7 0.000000025 0.000000040 -0.000000093 10 7 -0.000001752 -0.000001415 -0.000000180 11 6 0.000001336 0.000001422 0.000000149 12 6 -0.000000040 0.000002187 -0.000000079 13 6 0.000000379 0.000001892 0.000000274 14 6 0.000000518 0.000000835 0.000000174 15 6 -0.000000182 0.000000046 0.000000075 16 6 0.000000155 -0.000000977 -0.000000005 17 6 -0.000000493 -0.000001600 -0.000000202 18 6 -0.000001381 -0.000001377 -0.000000277 19 6 -0.000001985 -0.000000644 -0.000000237 20 6 -0.000001514 0.000000255 0.000000006 21 6 0.000000069 0.000000626 0.000000003 22 6 0.000000474 0.000000181 0.000000066 23 6 0.000001440 -0.000000741 0.000000056 24 6 0.000000503 -0.000000467 -0.000000007 25 6 0.000000010 -0.000000655 -0.000000027 26 6 0.000000547 -0.000001005 0.000000045 27 6 0.000000149 -0.000001032 -0.000000036 28 6 -0.000000923 -0.000001013 -0.000000066 29 6 -0.000001525 -0.000000787 -0.000000058 30 6 -0.000001011 -0.000000443 -0.000000110 31 6 -0.000001330 -0.000001332 -0.000000488 32 1 0.000001770 0.000001052 0.000000263 33 1 -0.000000717 0.000002485 0.000000128 34 1 0.000000909 -0.000001098 0.000000005 35 1 -0.000001987 -0.000002093 -0.000000352 36 1 -0.000000529 0.000001144 0.000000035 37 1 0.000001999 -0.000001076 0.000000112 38 1 0.000001360 -0.000001085 0.000000028 39 1 0.000000553 -0.000001429 -0.000000078 40 1 -0.000002235 -0.000000634 -0.000000260 41 1 -0.000001406 -0.000000261 -0.000000169 42 1 -0.000000281 0.000002219 0.000000126 43 1 0.000001005 0.000002369 0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002599 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000068 Search for a local minimum. Step number 187 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 4.55D-12 DEPred=-1.18D-11 R=-3.85D-01 Trust test=-3.85D-01 RLast= 1.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-8.92540548D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.83352 0.16648 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003380 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 -0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 -0.00000 0.00000 0.00000 2.60039 R7 2.56014 -0.00000 -0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 0.00000 -0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 -0.00000 0.00000 0.00000 2.74564 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 -0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 -0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 -0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 -0.00000 -0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 -0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 0.00000 -0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 0.00000 -0.00000 -0.00000 -0.00000 2.73732 R29 2.55281 -0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 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-0.00000 -0.00000 -0.00000 0.02163 D91 0.00882 -0.00000 -0.00000 -0.00000 -0.00000 0.00881 D92 -3.12036 0.00000 0.00000 -0.00000 -0.00000 -3.12036 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12460 -0.00000 -0.00000 0.00000 0.00000 3.12460 D100 -0.01075 -0.00000 -0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 -0.00000 -0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 -0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.670001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702827 5.253450 7.299970 2 9 0 -1.095078 8.018695 3.886554 3 9 0 3.921116 9.708296 4.018122 4 8 0 3.114607 5.637906 4.848992 5 1 0 3.291261 5.419321 3.912306 6 7 0 5.239039 7.464278 0.932096 7 7 0 4.373504 6.037482 2.444592 8 7 0 4.968096 7.082805 3.068172 9 7 0 2.058771 7.509285 8.470583 10 7 0 -0.511611 9.399478 15.388741 11 6 0 4.559923 6.315732 1.166715 12 6 0 5.473117 7.920355 2.151365 13 6 0 4.956310 7.167537 4.518580 14 6 0 3.554937 6.926162 5.049158 15 6 0 2.442612 8.032168 4.944366 16 6 0 1.083245 7.559931 4.602599 17 6 0 0.139076 8.436332 4.210682 18 6 0 0.379401 9.855939 4.369373 19 6 0 1.668154 10.259549 4.336048 20 6 0 2.682264 9.397530 4.456937 21 6 0 3.103841 7.548855 6.300875 22 6 0 2.322983 6.880702 7.361961 23 6 0 1.047534 5.474355 8.868853 24 6 0 1.335533 6.724887 9.341058 25 6 0 0.939866 7.282839 10.648900 26 6 0 0.403809 6.470892 11.656240 27 6 0 0.026634 7.010274 12.875422 28 6 0 0.187925 8.381316 13.106383 29 6 0 0.728972 9.202092 12.110919 30 6 0 1.100571 8.651693 10.894320 31 6 0 -0.198938 8.944575 14.368686 32 1 0 4.193125 5.666414 0.385237 33 1 0 5.989611 8.831747 2.412240 34 1 0 0.852070 6.506176 4.686048 35 1 0 -0.453386 10.488352 4.671724 36 1 0 3.744823 8.323883 6.708292 37 1 0 0.485819 4.683672 9.344111 38 1 0 0.287362 5.404429 11.498553 39 1 0 -0.386191 6.374527 13.650248 40 1 0 0.854491 10.263514 12.292101 41 1 0 1.520061 9.280996 10.118683 42 1 0 5.344790 8.140605 4.805530 43 1 0 5.602127 6.386967 4.928667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208288 0.000000 3 F 5.961291 5.294739 0.000000 4 O 2.854509 4.931114 4.231888 0.000000 5 H 3.745251 5.098762 4.336268 0.977940 0.000000 6 N 7.611990 7.011223 4.036842 4.815696 4.105770 7 N 5.596599 5.992482 4.019393 2.743287 1.925502 8 N 5.649481 6.189323 2.981908 2.948639 2.508289 9 N 2.566286 5.587449 5.303621 4.211030 5.163804 10 N 9.355292 11.599452 12.208006 11.763723 12.728395 11 C 6.848961 6.502049 4.477509 4.013422 3.154573 12 C 6.916329 6.794243 3.014999 4.248451 3.757204 13 C 4.688817 6.143551 2.788824 2.416777 2.489219 14 C 3.360719 4.916088 2.989547 1.376067 1.905918 15 C 3.717180 3.692479 2.419361 2.488607 2.934676 16 C 3.602714 2.338434 3.607020 2.807369 3.151833 17 C 4.703164 1.342615 3.994847 4.134297 4.373517 18 C 5.614514 2.404717 3.562152 5.050068 5.326483 19 C 5.817823 3.585934 2.341110 4.869796 5.122678 20 C 5.120111 4.061383 1.350515 3.804655 4.061237 21 C 2.868783 4.866273 3.246858 2.399960 3.205511 22 C 1.742523 5.005659 4.661607 2.913113 3.869537 23 C 1.714526 5.990638 7.050767 4.523142 5.441019 24 C 2.542847 6.110108 6.627188 4.952301 5.916140 25 C 3.989468 7.100126 7.664066 6.408918 7.374513 26 C 4.706028 8.062901 9.010720 7.374342 8.331368 27 C 6.081259 9.114543 10.044804 8.708763 9.670903 28 C 6.767045 9.315730 9.914337 9.180210 10.145696 29 C 6.299634 8.506924 8.714321 8.433876 9.385730 30 C 4.982983 7.370912 7.506930 7.048776 7.999742 31 C 8.198039 10.561032 11.166570 10.608403 11.573451 32 H 7.361091 6.764432 5.441383 4.592289 3.648922 33 H 7.420959 7.281996 2.761497 4.940043 4.601732 34 H 3.020877 2.591967 4.485392 2.428892 2.780212 35 H 6.241886 2.669731 4.491319 6.024020 6.347769 36 H 3.734620 5.610703 3.030626 3.326956 4.057059 37 H 2.446276 6.588364 8.087909 5.294070 6.157612 38 H 4.433331 8.166275 9.363989 7.229418 8.159336 39 H 6.778409 9.926506 11.065476 9.500542 10.452922 40 H 7.123327 8.915899 8.841448 9.050096 9.981233 41 H 4.919316 6.875448 6.569969 6.601842 7.521222 42 H 5.274636 6.506249 2.259318 3.352478 3.524233 43 H 4.702391 6.971448 3.832247 2.599076 2.703595 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181988 6.620934 6.150781 0.000000 10 N 15.678315 14.237919 13.681761 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410904 12 C 1.322655 2.200078 1.340549 7.194391 14.602496 13 C 3.609829 2.432717 1.452929 4.912316 12.370938 14 C 4.480622 2.871161 2.438413 3.779511 11.382490 15 C 4.923497 3.735771 3.286254 3.585380 10.939923 16 C 5.545482 4.219081 4.204067 3.989426 11.057502 17 C 6.140329 5.177251 5.143617 4.763549 11.238329 18 C 6.414905 5.851346 5.517202 5.014678 11.064751 19 C 5.670242 5.359325 4.752770 4.981055 11.298367 20 C 4.764354 4.266116 3.537181 4.479238 11.388817 21 C 5.778410 4.332114 3.760720 2.408604 9.954175 22 C 7.084287 5.394087 5.047187 1.301525 8.877406 23 C 9.193509 7.256053 7.183718 2.306980 7.768299 24 C 9.300253 7.567234 7.257597 1.376982 6.865846 25 C 10.626951 8.980615 8.586855 2.459327 5.390087 26 C 11.805657 10.039959 9.744848 3.737053 4.831788 27 C 13.039108 11.342126 10.982052 4.876597 3.509241 28 C 13.212418 11.691296 11.193830 5.074558 2.595219 29 C 12.178949 10.804408 10.209448 4.229185 3.510288 30 C 10.852778 9.431018 8.869485 2.845653 4.833025 31 C 14.570684 13.097420 12.564475 6.476490 1.159833 32 H 2.150652 2.100278 3.131275 8.562970 16.160923 33 H 2.150385 3.228120 2.128975 7.341930 14.525074 34 H 5.852830 4.200511 4.460010 4.096958 11.170428 35 H 7.452083 6.933197 6.600121 5.442160 10.772348 36 H 6.027939 4.878730 4.035733 2.571383 9.727504 37 H 10.054197 8.034317 8.076760 3.349824 7.731187 38 H 11.849561 9.953467 9.787621 4.091076 5.633146 39 H 13.949271 12.179286 11.880672 5.839044 3.491191 40 H 12.494387 11.279017 10.588651 4.862105 3.493131 41 H 10.075944 8.806485 8.150502 2.478991 5.649357 42 H 3.933459 3.307650 2.068636 4.962772 12.160861 43 H 4.155119 2.793257 2.085096 5.134213 12.484637 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056598 3.614559 1.517768 0.000000 15 C 4.658305 4.122780 2.692129 1.572100 0.000000 16 C 5.043870 5.040777 3.893798 2.590433 1.479085 17 C 5.771184 5.740994 4.991030 3.827762 2.451106 18 C 6.345616 5.883195 5.310166 4.373755 2.813112 19 C 5.827580 4.972163 4.517280 3.896145 2.435377 20 C 4.883508 3.909805 3.185586 2.686996 1.469433 21 C 5.477259 4.792694 2.598772 1.469024 1.584592 22 C 6.610913 6.176936 3.886065 2.620847 2.680476 23 C 8.506922 8.407933 6.088535 4.794255 4.887764 24 C 8.796817 8.380957 6.046673 4.835977 4.718634 25 C 10.195682 9.652196 7.329797 6.190551 5.946548 26 C 11.283949 10.869290 8.494513 7.334195 7.186345 27 C 12.574853 12.062248 9.703774 8.585244 8.353614 28 C 12.881641 12.172023 9.897530 8.852859 8.474906 29 C 11.949178 11.105966 8.924876 7.939421 7.460882 30 C 10.585374 9.802718 7.597335 6.570182 6.130811 31 C 14.277591 13.508670 11.258731 10.247886 9.829958 32 H 1.080213 3.136532 4.463221 4.873028 5.426485 33 H 3.150503 1.079563 2.876452 4.063524 4.430823 34 H 5.115677 5.456977 4.160556 2.759298 2.219280 35 H 7.404668 6.933271 6.349494 5.375715 3.807096 36 H 5.950305 4.890339 2.756750 2.177707 2.211851 37 H 9.280719 9.331927 7.031402 5.735405 5.865085 38 H 11.217492 10.981432 8.580655 7.388329 7.382918 39 H 13.427811 12.997899 10.609360 9.477106 9.302810 40 H 12.372931 11.386687 9.318670 8.419653 7.841571 41 H 9.908142 8.997563 6.901859 5.948617 5.402242 42 H 4.145740 2.666378 1.086333 2.176649 2.907520 43 H 3.904299 3.175111 1.092950 2.120433 3.562228 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336453 0.000000 21 C 2.639521 3.734482 4.059053 3.642746 2.644888 22 C 3.100384 4.137632 4.645980 4.582746 3.860398 23 C 4.748876 5.594386 6.315853 6.620390 6.126062 24 C 4.818085 5.539071 5.952758 6.136334 5.728119 25 C 6.054345 6.589572 6.809363 7.017357 6.771135 26 C 7.169483 7.705152 8.034773 8.338927 8.098551 27 C 8.358119 8.782027 8.976365 9.282956 9.144520 28 C 8.590146 8.896005 8.862647 9.090523 9.059102 29 C 7.693963 7.959153 7.776969 7.902461 7.901707 30 C 6.385766 6.755877 6.674222 6.776303 6.670676 31 C 9.946742 10.176326 10.057401 10.289267 10.331953 32 H 5.571616 6.224290 6.926034 6.563632 5.725615 33 H 5.521559 6.133474 6.029411 4.941118 3.929306 34 H 1.082038 2.111832 3.397737 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478730 4.387723 4.375364 3.699581 2.711153 37 H 5.577788 6.368263 7.177164 7.587425 7.136477 38 H 7.268686 7.894775 8.405332 8.762434 8.441846 39 H 9.242531 9.676381 9.941881 10.298934 10.152385 40 H 8.154148 8.316234 7.947418 7.997552 8.092001 41 H 5.794830 6.125770 5.889502 5.866716 5.780974 42 H 4.305709 5.247929 5.271404 4.269425 2.964865 43 H 4.680006 5.878803 6.294716 5.551957 4.220382 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864038 3.588689 2.539837 1.475911 0.000000 26 C 6.093612 4.721440 3.029356 2.508523 1.400482 27 C 7.279007 5.973965 4.410656 3.779734 2.421918 28 C 7.450536 6.309413 5.210183 4.270648 2.794868 29 C 6.490748 5.521079 4.950606 3.765182 2.421881 30 C 5.131187 4.136213 3.768396 2.486044 1.399935 31 C 8.828701 7.727473 6.621501 5.706019 4.230254 32 H 6.302769 7.324384 9.050047 9.460070 10.887575 33 H 5.009487 6.461461 8.796820 8.608590 9.784764 34 H 2.960628 3.076421 4.312622 4.685156 6.013860 35 H 4.893735 5.287792 6.708861 6.258322 6.924095 36 H 1.085133 2.128775 4.479196 3.910617 4.947721 37 H 4.931998 3.482963 1.080081 2.211014 2.943519 38 H 6.288638 4.840921 2.738261 2.738075 2.162428 39 H 8.220259 6.865739 5.072240 4.653622 3.404636 40 H 6.951528 6.156798 5.889986 4.632703 3.404676 41 H 4.481554 3.742406 4.034336 2.678142 2.147181 42 H 2.758274 4.153795 6.487363 6.216865 7.367773 43 H 3.078047 4.113087 6.091161 6.147130 7.433729 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918121 13.235192 13.610285 12.727646 11.354145 33 H 11.055603 12.180026 12.174857 11.039740 9.791875 34 H 6.984680 8.246290 8.652125 7.900116 6.573252 35 H 8.102977 8.923459 8.717474 7.641601 6.671492 36 H 6.251251 7.320109 7.320545 6.249399 4.962092 37 H 2.923495 4.253715 5.283560 5.303817 4.304215 38 H 1.084329 2.131311 3.384798 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871190 3.392692 2.145006 1.083332 42 H 8.610079 9.730549 9.775242 8.706390 7.439622 43 H 8.502340 9.727567 10.008299 9.124544 7.809098 31 32 33 34 35 31 C 0.000000 32 H 15.019101 0.000000 33 H 13.463561 4.165985 0.000000 34 H 10.040114 5.510428 6.080527 0.000000 35 H 9.822376 7.950793 7.025796 4.190722 0.000000 36 H 8.638295 6.873437 4.873711 3.970082 5.143685 37 H 6.623484 9.745322 9.774921 5.015297 7.510501 38 H 4.583316 11.782589 11.261582 6.924085 8.544037 39 H 2.675138 14.051052 13.152247 9.050276 9.876334 40 H 2.676101 13.192923 11.226356 8.483492 7.735066 41 H 4.596810 10.721494 8.920088 6.136722 5.917902 42 H 11.083016 5.194896 2.573191 4.782276 6.256890 43 H 11.371353 4.811157 3.529801 4.757742 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589677 2.280460 0.000000 39 H 8.309995 4.707676 2.454497 0.000000 40 H 6.579902 6.321488 4.956012 4.302101 0.000000 41 H 4.182869 4.775459 4.295505 4.955130 2.476302 42 H 2.492787 7.493911 8.823876 10.686075 8.984335 43 H 3.219982 6.969503 8.507380 10.579512 9.580597 41 42 43 41 H 0.000000 42 H 6.645196 0.000000 43 H 7.209364 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251277 0.0642729 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1496930512 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1155673000 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000017 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 406. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1225 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2234 212. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001697 -0.000000314 0.000000166 2 9 -0.000000158 -0.000002566 -0.000000190 3 9 -0.000001597 0.000001096 0.000000024 4 8 0.000001547 0.000000631 0.000000114 5 1 0.000001759 0.000000576 0.000000236 6 7 0.000000440 0.000001823 0.000000046 7 7 0.000001460 0.000001529 0.000000198 8 7 0.000000514 0.000001744 0.000000187 9 7 -0.000000081 0.000000035 0.000000052 10 7 -0.000001822 -0.000001396 -0.000000303 11 6 0.000001144 0.000001264 0.000000232 12 6 -0.000000044 0.000002134 0.000000373 13 6 0.000000578 0.000001927 0.000000136 14 6 0.000000454 0.000000666 0.000000067 15 6 -0.000000107 0.000000369 -0.000000056 16 6 0.000000113 -0.000000916 -0.000000062 17 6 -0.000000483 -0.000001764 -0.000000127 18 6 -0.000001639 -0.000001528 -0.000000229 19 6 -0.000001582 -0.000000476 -0.000000141 20 6 -0.000001101 0.000000103 -0.000000262 21 6 0.000000128 0.000000706 0.000000025 22 6 0.000000536 0.000000136 0.000000043 23 6 0.000001462 -0.000000655 0.000000126 24 6 0.000000471 -0.000000508 0.000000055 25 6 0.000000062 -0.000000656 -0.000000057 26 6 0.000000617 -0.000000995 -0.000000067 27 6 0.000000108 -0.000001327 -0.000000095 28 6 -0.000000928 -0.000001042 -0.000000201 29 6 -0.000001404 -0.000000627 -0.000000320 30 6 -0.000001007 -0.000000557 -0.000000148 31 6 -0.000001364 -0.000001192 -0.000000017 32 1 0.000001739 0.000001058 0.000000204 33 1 -0.000000661 0.000002558 0.000000127 34 1 0.000000910 -0.000001120 0.000000017 35 1 -0.000002054 -0.000002034 -0.000000328 36 1 -0.000000522 0.000001122 0.000000058 37 1 0.000001977 -0.000001050 0.000000090 38 1 0.000001360 -0.000001060 0.000000054 39 1 0.000000527 -0.000001438 -0.000000042 40 1 -0.000002267 -0.000000584 -0.000000245 41 1 -0.000001436 -0.000000258 -0.000000124 42 1 -0.000000313 0.000002162 0.000000117 43 1 0.000000968 0.000002424 0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002566 RMS 0.000001011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000050 Search for a local minimum. Step number 188 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= 3.68D-11 DEPred=-1.67D-11 R=-2.21D+00 Trust test=-2.21D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-4.00950468D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003952 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56015 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79506 0.00000 0.00000 0.00000 0.00000 2.79506 R24 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 -0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54457 -0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 -0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86583 A3 1.79405 -0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 -0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94978 0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 -0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00702 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 -0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 -0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 0.00000 0.00000 -0.00000 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2.10217 A63 2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 A64 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A65 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A66 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A67 2.09649 -0.00000 0.00000 0.00000 0.00000 2.09649 A68 2.09259 0.00000 0.00000 -0.00000 -0.00000 2.09259 A69 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A70 2.08892 -0.00000 0.00000 -0.00000 -0.00000 2.08892 A71 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A72 2.09955 0.00000 0.00000 0.00000 0.00000 2.09956 A73 2.10759 0.00000 0.00000 -0.00000 -0.00000 2.10759 A74 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A75 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A77 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D2 3.13356 0.00000 0.00000 -0.00000 -0.00000 3.13356 D3 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00838 D4 3.12252 -0.00000 0.00000 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D41 2.44758 0.00000 0.00000 0.00001 0.00001 2.44759 D42 -0.10266 0.00000 0.00000 0.00000 0.00000 -0.10265 D43 0.07934 -0.00000 0.00000 -0.00001 -0.00001 0.07933 D44 2.67346 0.00000 0.00000 -0.00000 -0.00000 2.67346 D45 -2.39485 -0.00000 0.00000 -0.00001 -0.00001 -2.39485 D46 0.19927 -0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89189 -0.00000 0.00000 -0.00000 -0.00000 -2.89189 D48 0.26652 -0.00000 0.00000 -0.00000 -0.00000 0.26651 D49 -0.27040 -0.00000 0.00000 -0.00000 -0.00000 -0.27040 D50 2.88801 0.00000 0.00000 0.00000 0.00000 2.88801 D51 2.28730 -0.00000 0.00000 -0.00000 -0.00000 2.28729 D52 -0.83748 0.00000 0.00000 0.00000 0.00000 -0.83748 D53 0.05085 -0.00000 0.00000 0.00000 0.00000 0.05085 D54 3.08343 0.00000 0.00000 0.00000 0.00000 3.08344 D55 -2.52205 -0.00000 0.00000 -0.00000 -0.00000 -2.52205 D56 0.51054 0.00000 0.00000 0.00000 0.00000 0.51054 D57 1.21008 0.00000 0.00000 0.00000 0.00000 1.21008 D58 -2.04052 0.00000 0.00000 0.00000 0.00000 -2.04052 D59 -0.22674 0.00000 0.00000 0.00000 0.00000 -0.22674 D60 -2.56739 0.00000 0.00000 0.00000 0.00000 -2.56738 D61 2.28238 0.00000 0.00000 -0.00000 -0.00000 2.28238 D62 -0.05827 0.00000 0.00000 -0.00000 -0.00000 -0.05827 D63 3.13134 0.00000 0.00000 0.00000 0.00000 3.13134 D64 -0.20466 0.00000 0.00000 0.00000 0.00000 -0.20466 D65 -0.02725 -0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 -0.00000 0.00000 -0.00000 -0.00000 -2.84012 D68 0.47926 -0.00000 0.00000 -0.00000 -0.00000 0.47926 D69 0.49219 -0.00000 0.00000 -0.00000 -0.00000 0.49219 D70 -2.47161 -0.00000 0.00000 -0.00000 -0.00000 -2.47161 D71 -0.25770 0.00000 0.00000 0.00000 0.00000 -0.25770 D72 2.69418 0.00000 0.00000 0.00000 0.00000 2.69418 D73 2.77576 0.00000 0.00000 0.00000 0.00000 2.77576 D74 -0.25339 -0.00000 0.00000 -0.00000 -0.00000 -0.25339 D75 -0.06650 0.00000 0.00000 0.00003 0.00003 -0.06647 D76 3.05889 0.00000 0.00000 0.00003 0.00003 3.05892 D77 1.26682 0.00000 0.00000 0.00003 0.00003 1.26685 D78 -1.89098 0.00000 0.00000 0.00003 0.00003 -1.89095 D79 -2.68235 0.00000 0.00000 0.00003 0.00003 -2.68233 D80 0.44304 0.00000 0.00000 0.00003 0.00003 0.44307 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D83 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12163 D84 0.00998 -0.00000 0.00000 0.00000 0.00000 0.00999 D85 -2.95347 0.00000 0.00000 0.00002 0.00002 -2.95345 D86 0.18852 0.00000 0.00000 0.00002 0.00002 0.18855 D87 0.19851 0.00000 0.00000 0.00003 0.00003 0.19854 D88 -2.94268 0.00000 0.00000 0.00003 0.00003 -2.94265 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13238 D90 0.02163 0.00000 0.00000 0.00000 0.00000 0.02164 D91 0.00881 0.00000 0.00000 0.00000 0.00000 0.00881 D92 -3.12036 -0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12460 0.00000 0.00000 -0.00000 -0.00000 3.12460 D100 -0.01075 0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.589028D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702872 5.253430 7.299984 2 9 0 -1.095078 8.018736 3.886629 3 9 0 3.921135 9.708289 4.018124 4 8 0 3.114603 5.637901 4.848981 5 1 0 3.291249 5.419319 3.912294 6 7 0 5.239009 7.464279 0.932076 7 7 0 4.373482 6.037479 2.444573 8 7 0 4.968086 7.082796 3.068153 9 7 0 2.058789 7.509276 8.470583 10 7 0 -0.511687 9.399500 15.388698 11 6 0 4.559889 6.315735 1.166695 12 6 0 5.473100 7.920349 2.151345 13 6 0 4.956315 7.167519 4.518561 14 6 0 3.554946 6.926151 5.049152 15 6 0 2.442631 8.032169 4.944382 16 6 0 1.083254 7.559947 4.602634 17 6 0 0.139086 8.436358 4.210738 18 6 0 0.379427 9.855962 4.369434 19 6 0 1.668184 10.259561 4.336091 20 6 0 2.682287 9.397531 4.456957 21 6 0 3.103871 7.548840 6.300879 22 6 0 2.323013 6.880688 7.361967 23 6 0 1.047570 5.474340 8.868861 24 6 0 1.335553 6.724877 9.341059 25 6 0 0.939870 7.282836 10.648893 26 6 0 0.403840 6.470886 11.656245 27 6 0 0.026645 7.010274 12.875418 28 6 0 0.187890 8.381325 13.106358 29 6 0 0.728911 9.202104 12.110882 30 6 0 1.100529 8.651699 10.894292 31 6 0 -0.198995 8.944591 14.368652 32 1 0 4.193081 5.666423 0.385218 33 1 0 5.989600 8.831737 2.412220 34 1 0 0.852070 6.506193 4.686082 35 1 0 -0.453349 10.488382 4.671801 36 1 0 3.744866 8.323857 6.708295 37 1 0 0.485856 4.683656 9.344121 38 1 0 0.287429 5.404417 11.498573 39 1 0 -0.386159 6.374525 13.650254 40 1 0 0.854393 10.263533 12.292048 41 1 0 1.519999 9.281004 10.118645 42 1 0 5.344805 8.140583 4.805513 43 1 0 5.602132 6.386943 4.928637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208304 0.000000 3 F 5.961297 5.294740 0.000000 4 O 2.854508 4.931116 4.231888 0.000000 5 H 3.745251 5.098773 4.336268 0.977940 0.000000 6 N 7.611989 7.011238 4.036839 4.815694 4.105768 7 N 5.596598 5.992499 4.019393 2.743286 1.925501 8 N 5.649477 6.189332 2.981906 2.948639 2.508288 9 N 2.566286 5.587401 5.303619 4.211032 5.163805 10 N 9.355291 11.599329 12.207998 11.763725 12.728394 11 C 6.848961 6.502069 4.477508 4.013420 3.154571 12 C 6.916326 6.794251 3.014994 4.248449 3.757202 13 C 4.688810 6.143554 2.788825 2.416777 2.489219 14 C 3.360717 4.916088 2.989549 1.376066 1.905919 15 C 3.717189 3.692479 2.419361 2.488608 2.934680 16 C 3.602727 2.338434 3.607021 2.807370 3.151841 17 C 4.703180 1.342615 3.994847 4.134298 4.373526 18 C 5.614529 2.404717 3.562152 5.050069 5.326490 19 C 5.817836 3.585935 2.341109 4.869797 5.122684 20 C 5.120120 4.061383 1.350515 3.804656 4.061240 21 C 2.868783 4.866269 3.246862 2.399961 3.205513 22 C 1.742523 5.005644 4.661610 2.913114 3.869539 23 C 1.714526 5.990620 7.050770 4.523142 5.441019 24 C 2.542846 6.110061 6.627187 4.952302 5.916141 25 C 3.989468 7.100054 7.664062 6.408919 7.374513 26 C 4.706027 8.062848 9.010717 7.374343 8.331369 27 C 6.081259 9.114471 10.044799 8.708765 9.670904 28 C 6.767043 9.315625 9.914330 9.180212 10.145696 29 C 6.299633 8.506799 8.714313 8.433877 9.385728 30 C 4.982981 7.370799 7.506923 7.048777 7.999740 31 C 8.198038 10.560917 11.166563 10.608405 11.573451 32 H 7.361093 6.764457 5.441382 4.592288 3.648921 33 H 7.420954 7.281999 2.761489 4.940041 4.601730 34 H 3.020888 2.591967 4.485392 2.428893 2.780223 35 H 6.241904 2.669731 4.491319 6.024022 6.347777 36 H 3.734616 5.610699 3.030634 3.326957 4.057060 37 H 2.446276 6.588348 8.087912 5.294070 6.157612 38 H 4.433331 8.166253 9.363987 7.229419 8.159338 39 H 6.778409 9.926447 11.065472 9.500544 10.452924 40 H 7.123325 8.915751 8.841438 9.050098 9.981231 41 H 4.919314 6.875316 6.569961 6.601842 7.521220 42 H 5.274629 6.506249 2.259318 3.352478 3.524232 43 H 4.702379 6.971451 3.832247 2.599078 2.703595 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181987 6.620936 6.150784 0.000000 10 N 15.678313 14.237922 13.681771 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410901 12 C 1.322655 2.200078 1.340549 7.194392 14.602503 13 C 3.609829 2.432717 1.452929 4.912324 12.370960 14 C 4.480622 2.871162 2.438413 3.779512 11.382494 15 C 4.923498 3.735776 3.286255 3.585365 10.939896 16 C 5.545489 4.219092 4.204072 3.989394 11.057440 17 C 6.140340 5.177265 5.143624 4.763509 11.238235 18 C 6.414914 5.851357 5.517207 5.014640 11.064657 19 C 5.670248 5.359333 4.752773 4.981030 11.298304 20 C 4.764355 4.266120 3.537182 4.479224 11.388785 21 C 5.778409 4.332115 3.760720 2.408605 9.954178 22 C 7.084287 5.394088 5.047187 1.301525 8.877406 23 C 9.193508 7.256053 7.183718 2.306980 7.768297 24 C 9.300252 7.567235 7.257600 1.376982 6.865846 25 C 10.626949 8.980616 8.586860 2.459327 5.390087 26 C 11.805655 10.039960 9.744850 3.737051 4.831788 27 C 13.039106 11.342127 10.982056 4.876596 3.509242 28 C 13.212415 11.691298 11.193838 5.074558 2.595220 29 C 12.178946 10.804410 10.209458 4.229186 3.510289 30 C 10.852776 9.431019 8.869493 2.845656 4.833025 31 C 14.570682 13.097423 12.564485 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562969 16.160913 33 H 2.150385 3.228120 2.128975 7.341931 14.525085 34 H 5.852839 4.200523 4.460016 4.096925 11.170365 35 H 7.452092 6.933208 6.600126 5.442118 10.772231 36 H 6.027939 4.878730 4.035733 2.571392 9.727520 37 H 10.054195 8.034316 8.076759 3.349824 7.731183 38 H 11.849559 9.953468 9.787619 4.091073 5.633147 39 H 13.949270 12.179288 11.880675 5.839042 3.491192 40 H 12.494385 11.279020 10.588664 4.862108 3.493132 41 H 10.075941 8.806487 8.150513 2.478996 5.649358 42 H 3.933459 3.307650 2.068635 4.962780 12.160887 43 H 4.155119 2.793256 2.085096 5.134227 12.484677 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056598 3.614559 1.517768 0.000000 15 C 4.658309 4.122779 2.692128 1.572100 0.000000 16 C 5.043881 5.040780 3.893799 2.590433 1.479085 17 C 5.771200 5.741000 4.991032 3.827763 2.451106 18 C 6.345629 5.883199 5.310167 4.373756 2.813112 19 C 5.827589 4.972164 4.517280 3.896146 2.435377 20 C 4.883512 3.909802 3.185585 2.686997 1.469433 21 C 5.477260 4.792692 2.598771 1.469024 1.584592 22 C 6.610914 6.176935 3.886066 2.620847 2.680473 23 C 8.506921 8.407931 6.088535 4.794254 4.887763 24 C 8.796816 8.380957 6.046679 4.835978 4.718623 25 C 10.195680 9.652198 7.329808 6.190553 5.946531 26 C 11.283947 10.869290 8.494519 7.334194 7.186332 27 C 12.574851 12.062249 9.703784 8.585245 8.353598 28 C 12.881638 12.172028 9.897548 8.852862 8.474881 29 C 11.949174 11.105972 8.924899 7.939425 7.460852 30 C 10.585369 9.802723 7.597356 6.570186 6.130782 31 C 14.277588 13.508676 11.258751 10.247890 9.829932 32 H 1.080214 3.136533 4.463221 4.873029 5.426491 33 H 3.150503 1.079563 2.876452 4.063522 4.430818 34 H 5.115689 5.456981 4.160558 2.759298 2.219280 35 H 7.404681 6.933274 6.349494 5.375715 3.807096 36 H 5.950306 4.890338 2.756748 2.177707 2.211852 37 H 9.280718 9.331925 7.031402 5.735404 5.865084 38 H 11.217492 10.981429 8.580652 7.388327 7.382913 39 H 13.427810 12.997899 10.609367 9.477106 9.302797 40 H 12.372926 11.386695 9.318699 8.419658 7.841536 41 H 9.908136 8.997570 6.901886 5.948622 5.402207 42 H 4.145740 2.666378 1.086333 2.176649 2.907517 43 H 3.904298 3.175112 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775087 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336453 0.000000 21 C 2.639518 3.734479 4.059051 3.642746 2.644890 22 C 3.100374 4.137619 4.645971 4.582741 3.860397 23 C 4.748866 5.594373 6.315844 6.620386 6.126062 24 C 4.818057 5.539034 5.952725 6.136313 5.728108 25 C 6.054304 6.589514 6.809308 7.017321 6.771116 26 C 7.169455 7.705111 8.034734 8.338901 8.098538 27 C 8.358081 8.781972 8.976311 9.282921 9.144502 28 C 8.590091 8.895924 8.862566 9.090469 9.059074 29 C 7.693896 7.959054 7.776869 7.902394 7.901673 30 C 6.385702 6.755786 6.674131 6.776242 6.670645 31 C 9.946683 10.176237 10.057312 10.289207 10.331923 32 H 5.571629 6.224309 6.926050 6.563644 5.725621 33 H 5.521558 6.133475 6.029409 4.941113 3.929300 34 H 1.082038 2.111833 3.397737 3.856982 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478728 4.387721 4.375363 3.699582 2.711157 37 H 5.577780 6.368253 7.177158 7.587423 7.136477 38 H 7.268674 7.894759 8.405317 8.762423 8.441840 39 H 9.242501 9.676336 9.941838 10.298906 10.152370 40 H 8.154069 8.316117 7.947297 7.997470 8.091959 41 H 5.794754 6.125660 5.889390 5.866640 5.780935 42 H 4.305707 5.247928 5.271401 4.269422 2.964863 43 H 4.680008 5.878805 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093611 4.721439 3.029356 2.508523 1.400482 27 C 7.279007 5.973964 4.410655 3.779734 2.421918 28 C 7.450538 6.309413 5.210181 4.270647 2.794868 29 C 6.490751 5.521080 4.950603 3.765181 2.421881 30 C 5.131191 4.136214 3.768393 2.486044 1.399935 31 C 8.828703 7.727473 6.621500 5.706019 4.230254 32 H 6.302771 7.324385 9.050046 9.460067 10.887570 33 H 5.009484 6.461459 8.796818 8.608590 9.784766 34 H 2.960623 3.076407 4.312608 4.685125 6.013817 35 H 4.893733 5.287782 6.708852 6.258284 6.924031 36 H 1.085133 2.128777 4.479197 3.910623 4.947730 37 H 4.931998 3.482963 1.080081 2.211013 2.943518 38 H 6.288634 4.840918 2.738264 2.738074 2.162428 39 H 8.220257 6.865738 5.072240 4.653622 3.404636 40 H 6.951533 6.156800 5.889983 4.632703 3.404676 41 H 4.481560 3.742409 4.034333 2.678142 2.147181 42 H 2.758272 4.153796 6.487364 6.216872 7.367786 43 H 3.078044 4.113089 6.091162 6.147142 7.433750 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918119 13.235189 13.610277 12.727636 11.354135 33 H 11.055602 12.180028 12.174864 11.039750 9.791884 34 H 6.984650 8.246251 8.652069 7.900049 6.573189 35 H 8.102932 8.923394 8.717375 7.641477 6.671382 36 H 6.251253 7.320114 7.320559 6.249420 4.962113 37 H 2.923497 4.253715 5.283556 5.303812 4.304210 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392692 2.145006 1.083332 42 H 8.610084 9.730560 9.775262 8.706418 7.439647 43 H 8.502352 9.727586 10.008331 9.124585 7.809135 31 32 33 34 35 31 C 0.000000 32 H 15.019092 0.000000 33 H 13.463570 4.165985 0.000000 34 H 10.040054 5.510444 6.080528 0.000000 35 H 9.822266 7.950811 7.025794 4.190722 0.000000 36 H 8.638310 6.873438 4.873709 3.970077 5.143684 37 H 6.623481 9.745321 9.774919 5.015285 7.510494 38 H 4.583317 11.782590 11.261576 6.924072 8.544020 39 H 2.675138 14.051050 13.152247 9.050244 9.876282 40 H 2.676101 13.192909 11.226371 8.483415 7.734915 41 H 4.596810 10.721482 8.920100 6.136648 5.917768 42 H 11.083039 5.194896 2.573190 4.782275 6.256886 43 H 11.371390 4.811156 3.529802 4.757745 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589671 2.280468 0.000000 39 H 8.309997 4.707677 2.454498 0.000000 40 H 6.579929 6.321481 4.956013 4.302101 0.000000 41 H 4.182900 4.775453 4.295504 4.955130 2.476302 42 H 2.492784 7.493911 8.823872 10.686082 8.984371 43 H 3.219977 6.969503 8.507378 10.579526 9.580647 41 42 43 41 H 0.000000 42 H 6.645230 0.000000 43 H 7.209409 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251293 0.0642731 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1508503021 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1167245236 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000007 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 113. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2861 1721. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2838. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3029 907. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001684 -0.000000342 0.000000099 2 9 -0.000000161 -0.000002586 -0.000000191 3 9 -0.000001360 0.000001081 -0.000000096 4 8 0.000001525 0.000000542 0.000000202 5 1 0.000001744 0.000000669 0.000000184 6 7 0.000000384 0.000001918 0.000000152 7 7 0.000001401 0.000001312 0.000000269 8 7 0.000000509 0.000001801 0.000000125 9 7 0.000000027 0.000000014 0.000000026 10 7 -0.000001739 -0.000001419 -0.000000254 11 6 0.000001243 0.000001389 0.000000212 12 6 0.000000085 0.000002067 0.000000179 13 6 0.000000402 0.000001883 0.000000148 14 6 0.000000674 0.000001009 0.000000134 15 6 -0.000000319 -0.000000132 0.000000039 16 6 0.000000191 -0.000000977 -0.000000058 17 6 -0.000000480 -0.000001614 -0.000000208 18 6 -0.000001548 -0.000001452 -0.000000256 19 6 -0.000001988 -0.000000507 -0.000000251 20 6 -0.000001058 0.000000283 0.000000040 21 6 0.000000012 0.000000631 0.000000072 22 6 0.000000441 0.000000164 0.000000050 23 6 0.000001411 -0.000000684 0.000000058 24 6 0.000000542 -0.000000408 -0.000000024 25 6 0.000000003 -0.000000667 -0.000000042 26 6 0.000000558 -0.000000957 0.000000004 27 6 0.000000106 -0.000001126 -0.000000094 28 6 -0.000000888 -0.000001029 -0.000000140 29 6 -0.000001478 -0.000000762 -0.000000116 30 6 -0.000000982 -0.000000507 -0.000000117 31 6 -0.000001421 -0.000001254 -0.000000278 32 1 0.000001763 0.000001060 0.000000229 33 1 -0.000000689 0.000002491 0.000000094 34 1 0.000000910 -0.000001086 -0.000000010 35 1 -0.000001970 -0.000002083 -0.000000319 36 1 -0.000000524 0.000001167 0.000000031 37 1 0.000002020 -0.000001080 0.000000104 38 1 0.000001350 -0.000001079 0.000000037 39 1 0.000000526 -0.000001422 -0.000000053 40 1 -0.000002217 -0.000000619 -0.000000232 41 1 -0.000001382 -0.000000266 -0.000000148 42 1 -0.000000289 0.000002196 0.000000148 43 1 0.000000984 0.000002381 0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002586 RMS 0.000001007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000032 Search for a local minimum. Step number 189 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -2.59D-11 DEPred=-1.59D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 9.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-2.13640720D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003027 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56015 0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 -0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 0.00000 0.00000 0.00000 0.00000 2.54456 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 -0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 -0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 -0.00000 0.00000 0.00000 0.00000 1.94978 A9 2.00075 0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 -0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 -0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 -0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 -0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 -0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 -0.00000 0.00000 -0.00000 -0.00000 2.00703 A23 2.00702 -0.00000 0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 0.00000 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2.19278 0.00000 0.00000 0.00000 0.00000 2.19279 A45 2.02782 -0.00000 0.00000 -0.00000 -0.00000 2.02782 A46 2.13211 -0.00000 0.00000 0.00000 0.00000 2.13211 A47 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92843 A48 1.94508 -0.00000 0.00000 -0.00000 -0.00000 1.94508 A49 1.99223 0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19564 0.00000 0.00000 0.00000 0.00000 2.19564 A51 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A52 1.93193 0.00000 0.00000 0.00000 0.00000 1.93193 A53 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A54 2.24860 -0.00000 0.00000 0.00000 0.00000 2.24860 A55 1.99686 -0.00000 0.00000 -0.00000 -0.00000 1.99686 A56 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A57 2.20841 0.00000 0.00000 0.00000 0.00000 2.20841 A58 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A59 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 -0.00000 0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A62 2.10217 -0.00000 0.00000 0.00000 0.00000 2.10217 A63 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 0.00000 0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A67 2.09649 0.00000 0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 -0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A71 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A72 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A74 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A75 2.09622 0.00000 0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 -0.00000 0.00000 0.00000 0.00000 3.14138 A77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D2 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D3 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D4 3.12251 0.00000 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2.44759 -0.00000 0.00000 -0.00001 -0.00001 2.44758 D42 -0.10265 0.00000 0.00000 -0.00000 -0.00000 -0.10266 D43 0.07933 -0.00000 0.00000 0.00000 0.00000 0.07934 D44 2.67346 -0.00000 0.00000 0.00000 0.00000 2.67346 D45 -2.39485 -0.00000 0.00000 0.00000 0.00000 -2.39485 D46 0.19927 -0.00000 0.00000 0.00000 0.00000 0.19927 D47 -2.89189 0.00000 0.00000 0.00000 0.00000 -2.89189 D48 0.26651 0.00000 0.00000 -0.00000 -0.00000 0.26651 D49 -0.27040 -0.00000 0.00000 -0.00000 -0.00000 -0.27040 D50 2.88801 -0.00000 0.00000 -0.00000 -0.00000 2.88801 D51 2.28729 -0.00000 0.00000 -0.00000 -0.00000 2.28729 D52 -0.83748 -0.00000 0.00000 -0.00000 -0.00000 -0.83749 D53 0.05085 0.00000 0.00000 0.00000 0.00000 0.05086 D54 3.08344 -0.00000 0.00000 -0.00000 -0.00000 3.08344 D55 -2.52205 0.00000 0.00000 0.00000 0.00000 -2.52204 D56 0.51054 -0.00000 0.00000 0.00000 0.00000 0.51054 D57 1.21008 0.00000 0.00000 0.00000 0.00000 1.21008 D58 -2.04052 -0.00000 0.00000 -0.00000 -0.00000 -2.04052 D59 -0.22674 -0.00000 0.00000 -0.00000 -0.00000 -0.22674 D60 -2.56738 -0.00000 0.00000 -0.00000 -0.00000 -2.56738 D61 2.28238 -0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 -0.00000 0.00000 -0.00000 -0.00000 -0.05827 D63 3.13134 0.00000 0.00000 0.00000 0.00000 3.13134 D64 -0.20466 -0.00000 0.00000 -0.00000 -0.00000 -0.20466 D65 -0.02725 0.00000 0.00000 0.00000 0.00000 -0.02725 D66 2.91993 0.00000 0.00000 0.00000 0.00000 2.91993 D67 -2.84012 -0.00000 0.00000 0.00000 0.00000 -2.84012 D68 0.47926 0.00000 0.00000 0.00000 0.00000 0.47926 D69 0.49219 0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47161 0.00000 0.00000 0.00000 0.00000 -2.47161 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 0.00000 -0.00000 -0.00000 2.69418 D73 2.77576 -0.00000 0.00000 -0.00000 -0.00000 2.77576 D74 -0.25339 0.00000 0.00000 0.00000 0.00000 -0.25339 D75 -0.06647 -0.00000 0.00000 -0.00003 -0.00003 -0.06650 D76 3.05892 -0.00000 0.00000 -0.00003 -0.00003 3.05890 D77 1.26685 -0.00000 0.00000 -0.00002 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-0.00685 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12460 -0.00000 0.00000 0.00000 0.00000 3.12460 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.017385D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702839 5.253445 7.299974 2 9 0 -1.095079 8.018701 3.886580 3 9 0 3.921118 9.708294 4.018118 4 8 0 3.114609 5.637904 4.848989 5 1 0 3.291259 5.419321 3.912303 6 7 0 5.239031 7.464281 0.932089 7 7 0 4.373497 6.037484 2.444586 8 7 0 4.968093 7.082804 3.068166 9 7 0 2.058779 7.509282 8.470584 10 7 0 -0.511636 9.399487 15.388726 11 6 0 4.559913 6.315736 1.166708 12 6 0 5.473113 7.920355 2.151359 13 6 0 4.956312 7.167533 4.518574 14 6 0 3.554941 6.926158 5.049156 15 6 0 2.442618 8.032166 4.944371 16 6 0 1.083248 7.559932 4.602610 17 6 0 0.139077 8.436335 4.210701 18 6 0 0.379405 9.855941 4.369394 19 6 0 1.668159 10.259549 4.336063 20 6 0 2.682268 9.397529 4.456943 21 6 0 3.103851 7.548851 6.300876 22 6 0 2.322993 6.880697 7.361964 23 6 0 1.047543 5.474352 8.868854 24 6 0 1.335540 6.724884 9.341059 25 6 0 0.939868 7.282839 10.648898 26 6 0 0.403812 6.470892 11.656239 27 6 0 0.026630 7.010276 12.875418 28 6 0 0.187915 8.381320 13.106375 29 6 0 0.728962 9.202095 12.110910 30 6 0 1.100567 8.651694 10.894315 31 6 0 -0.198956 8.944581 14.368675 32 1 0 4.193111 5.666420 0.385231 33 1 0 5.989610 8.831745 2.412234 34 1 0 0.852072 6.506177 4.686057 35 1 0 -0.453379 10.488355 4.671752 36 1 0 3.744835 8.323876 6.708293 37 1 0 0.485826 4.683669 9.344112 38 1 0 0.287369 5.404428 11.498554 39 1 0 -0.386195 6.374530 13.650244 40 1 0 0.854476 10.263518 12.292090 41 1 0 1.520057 9.280996 10.118676 42 1 0 5.344794 8.140601 4.805525 43 1 0 5.602130 6.386963 4.928657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208285 0.000000 3 F 5.961293 5.294738 0.000000 4 O 2.854510 4.931115 4.231888 0.000000 5 H 3.745251 5.098765 4.336266 0.977940 0.000000 6 N 7.611991 7.011230 4.036838 4.815696 4.105770 7 N 5.596599 5.992486 4.019389 2.743287 1.925502 8 N 5.649481 6.189327 2.981905 2.948639 2.508290 9 N 2.566286 5.587434 5.303623 4.211031 5.163804 10 N 9.355292 11.599411 12.208005 11.763724 12.728395 11 C 6.848962 6.502056 4.477504 4.013422 3.154573 12 C 6.916330 6.794249 3.014996 4.248451 3.757204 13 C 4.688817 6.143553 2.788825 2.416777 2.489220 14 C 3.360719 4.916088 2.989549 1.376067 1.905918 15 C 3.717180 3.692479 2.419361 2.488606 2.934675 16 C 3.602714 2.338434 3.607020 2.807369 3.151834 17 C 4.703163 1.342615 3.994846 4.134297 4.373519 18 C 5.614512 2.404717 3.562152 5.050068 5.326484 19 C 5.817822 3.585934 2.341109 4.869796 5.122679 20 C 5.120112 4.061383 1.350514 3.804655 4.061237 21 C 2.868783 4.866271 3.246861 2.399960 3.205512 22 C 1.742523 5.005652 4.661610 2.913113 3.869538 23 C 1.714526 5.990626 7.050769 4.523143 5.441020 24 C 2.542846 6.110090 6.627190 4.952302 5.916141 25 C 3.989468 7.100101 7.664067 6.408919 7.374514 26 C 4.706028 8.062877 9.010721 7.374343 8.331368 27 C 6.081259 9.114513 10.044804 8.708764 9.670904 28 C 6.767044 9.315695 9.914337 9.180211 10.145696 29 C 6.299634 8.506889 8.714321 8.433876 9.385729 30 C 4.982982 7.370881 7.506929 7.048777 7.999741 31 C 8.198039 10.560994 11.166570 10.608404 11.573451 32 H 7.361092 6.764439 5.441378 4.592289 3.648922 33 H 7.420960 7.282002 2.761496 4.940044 4.601733 34 H 3.020877 2.591967 4.485391 2.428892 2.780213 35 H 6.241883 2.669732 4.491319 6.024020 6.347770 36 H 3.734620 5.610701 3.030632 3.326956 4.057060 37 H 2.446276 6.588350 8.087910 5.294071 6.157612 38 H 4.433332 8.166256 9.363990 7.229419 8.159337 39 H 6.778409 9.926477 11.065477 9.500544 10.452923 40 H 7.123326 8.915860 8.841447 9.050097 9.981232 41 H 4.919315 6.875416 6.569969 6.601842 7.521221 42 H 5.274636 6.506250 2.259320 3.352478 3.524233 43 H 4.702391 6.971450 3.832248 2.599077 2.703596 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181989 6.620934 6.150782 0.000000 10 N 15.678314 14.237920 13.681764 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410903 12 C 1.322655 2.200078 1.340549 7.194392 14.602498 13 C 3.609829 2.432717 1.452929 4.912319 12.370945 14 C 4.480622 2.871160 2.438413 3.779511 11.382491 15 C 4.923497 3.735770 3.286253 3.585376 10.939915 16 C 5.545485 4.219082 4.204068 3.989418 11.057483 17 C 6.140335 5.177254 5.143620 4.763537 11.238298 18 C 6.414910 5.851348 5.517204 5.014665 11.064718 19 C 5.670246 5.359326 4.752771 4.981047 11.298344 20 C 4.764355 4.266115 3.537181 4.479234 11.388807 21 C 5.778410 4.332114 3.760720 2.408604 9.954176 22 C 7.084288 5.394087 5.047188 1.301525 8.877406 23 C 9.193510 7.256054 7.183719 2.306980 7.768298 24 C 9.300253 7.567235 7.257598 1.376982 6.865846 25 C 10.626951 8.980615 8.586857 2.459326 5.390087 26 C 11.805657 10.039960 9.744850 3.737053 4.831788 27 C 13.039108 11.342127 10.982054 4.876597 3.509242 28 C 13.212417 11.691296 11.193833 5.074558 2.595219 29 C 12.178947 10.804408 10.209449 4.229185 3.510288 30 C 10.852777 9.431017 8.869486 2.845653 4.833025 31 C 14.570683 13.097421 12.564478 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562970 16.160919 33 H 2.150385 3.228120 2.128975 7.341931 14.525078 34 H 5.852832 4.200512 4.460011 4.096951 11.170410 35 H 7.452089 6.933199 6.600123 5.442145 10.772305 36 H 6.027939 4.878729 4.035733 2.571385 9.727508 37 H 10.054197 8.034318 8.076761 3.349824 7.731186 38 H 11.849562 9.953469 9.787623 4.091076 5.633147 39 H 13.949272 12.179288 11.880675 5.839044 3.491192 40 H 12.494385 11.279016 10.588652 4.862105 3.493131 41 H 10.075942 8.806484 8.150503 2.478992 5.649357 42 H 3.933459 3.307650 2.068635 4.962774 12.160868 43 H 4.155119 2.793257 2.085097 5.134217 12.484650 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056598 3.614560 1.517768 0.000000 15 C 4.658305 4.122781 2.692128 1.572100 0.000000 16 C 5.043872 5.040779 3.893798 2.590433 1.479085 17 C 5.771188 5.740999 4.991031 3.827763 2.451106 18 C 6.345620 5.883200 5.310167 4.373755 2.813112 19 C 5.827582 4.972166 4.517280 3.896145 2.435377 20 C 4.883507 3.909805 3.185586 2.686996 1.469433 21 C 5.477259 4.792694 2.598772 1.469024 1.584592 22 C 6.610914 6.176937 3.886066 2.620847 2.680475 23 C 8.506922 8.407934 6.088537 4.794255 4.887762 24 C 8.796817 8.380957 6.046676 4.835978 4.718631 25 C 10.195682 9.652197 7.329801 6.190552 5.946543 26 C 11.283949 10.869292 8.494517 7.334196 7.186340 27 C 12.574853 12.062250 9.703779 8.585245 8.353608 28 C 12.881640 12.172025 9.897536 8.852860 8.474899 29 C 11.949176 11.105967 8.924881 7.939422 7.460874 30 C 10.585372 9.802719 7.597340 6.570183 6.130803 31 C 14.277590 13.508672 11.258737 10.247887 9.829950 32 H 1.080214 3.136533 4.463221 4.873028 5.426485 33 H 3.150503 1.079563 2.876452 4.063524 4.430823 34 H 5.115678 5.456979 4.160556 2.759298 2.219280 35 H 7.404672 6.933276 6.349494 5.375714 3.807096 36 H 5.950306 4.890339 2.756750 2.177707 2.211851 37 H 9.280720 9.331927 7.031404 5.735405 5.865082 38 H 11.217493 10.981434 8.580658 7.388330 7.382914 39 H 13.427811 12.997901 10.609365 9.477107 9.302805 40 H 12.372929 11.386687 9.318676 8.419654 7.841562 41 H 9.908139 8.997564 6.901863 5.948617 5.402234 42 H 4.145739 2.666378 1.086333 2.176649 2.907519 43 H 3.904299 3.175110 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382838 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639521 3.734480 4.059051 3.642745 2.644889 22 C 3.100381 4.137626 4.645975 4.582742 3.860397 23 C 4.748870 5.594376 6.315843 6.620384 6.126060 24 C 4.818076 5.539057 5.952744 6.136325 5.728115 25 C 6.054332 6.589552 6.809342 7.017343 6.771129 26 C 7.169472 7.705134 8.034753 8.338913 8.098545 27 C 8.358105 8.782005 8.976341 9.282940 9.144513 28 C 8.590129 8.895978 8.862618 9.090503 9.059093 29 C 7.693946 7.959124 7.776939 7.902440 7.901697 30 C 6.385750 6.755852 6.674194 6.776284 6.670668 31 C 9.946724 10.176296 10.057369 10.289245 10.331943 32 H 5.571618 6.224295 6.926038 6.563634 5.725614 33 H 5.521561 6.133479 6.029416 4.941121 3.929307 34 H 1.082038 2.111832 3.397737 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478729 4.387722 4.375362 3.699580 2.711154 37 H 5.577782 6.368253 7.177154 7.587418 7.136474 38 H 7.268677 7.894761 8.405317 8.762424 8.441842 39 H 9.242518 9.676359 9.941858 10.298919 10.152378 40 H 8.154129 8.316203 7.947384 7.997529 8.091989 41 H 5.794813 6.125743 5.889473 5.866696 5.780964 42 H 4.305709 5.247929 5.271403 4.269424 2.964865 43 H 4.680007 5.878804 6.294716 5.551957 4.220382 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093612 4.721440 3.029355 2.508523 1.400482 27 C 7.279007 5.973965 4.410655 3.779734 2.421918 28 C 7.450537 6.309413 5.210183 4.270648 2.794868 29 C 6.490748 5.521079 4.950605 3.765182 2.421881 30 C 5.131187 4.136213 3.768395 2.486044 1.399935 31 C 8.828701 7.727473 6.621501 5.706019 4.230254 32 H 6.302769 7.324385 9.050047 9.460069 10.887574 33 H 5.009487 6.461462 8.796821 8.608591 9.784765 34 H 2.960628 3.076418 4.312616 4.685148 6.013849 35 H 4.893732 5.287785 6.708849 6.258304 6.924070 36 H 1.085133 2.128776 4.479196 3.910618 4.947723 37 H 4.931998 3.482963 1.080081 2.211014 2.943519 38 H 6.288638 4.840921 2.738261 2.738074 2.162428 39 H 8.220259 6.865739 5.072240 4.653622 3.404636 40 H 6.951528 6.156798 5.889985 4.632703 3.404676 41 H 4.481554 3.742406 4.034336 2.678142 2.147181 42 H 2.758273 4.153796 6.487365 6.216868 7.367777 43 H 3.078047 4.113088 6.091164 6.147135 7.433736 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918120 13.235191 13.610282 12.727643 11.354142 33 H 11.055605 12.180029 12.174860 11.039742 9.791877 34 H 6.984670 8.246278 8.652110 7.900100 6.573238 35 H 8.102952 8.923428 8.717437 7.641562 6.671458 36 H 6.251252 7.320111 7.320549 6.249403 4.962096 37 H 2.923495 4.253714 5.283559 5.303816 4.304214 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871190 3.392692 2.145006 1.083332 42 H 8.610082 9.730554 9.775248 8.706396 7.439627 43 H 8.502348 9.727576 10.008309 9.124555 7.809107 31 32 33 34 35 31 C 0.000000 32 H 15.019098 0.000000 33 H 13.463564 4.165985 0.000000 34 H 10.040097 5.510430 6.080529 0.000000 35 H 9.822335 7.950798 7.025801 4.190722 0.000000 36 H 8.638299 6.873437 4.873712 3.970081 5.143682 37 H 6.623483 9.745323 9.774922 5.015291 7.510488 38 H 4.583316 11.782590 11.261584 6.924078 8.544018 39 H 2.675138 14.051051 13.152250 9.050264 9.876304 40 H 2.676101 13.192918 11.226359 8.483475 7.735023 41 H 4.596810 10.721490 8.920089 6.136707 5.917867 42 H 11.083023 5.194896 2.573191 4.782276 6.256888 43 H 11.371365 4.811158 3.529800 4.757743 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589678 2.280461 0.000000 39 H 8.309997 4.707675 2.454497 0.000000 40 H 6.579907 6.321487 4.956013 4.302101 0.000000 41 H 4.182874 4.775458 4.295505 4.955130 2.476302 42 H 2.492787 7.493912 8.823878 10.686080 8.984342 43 H 3.219981 6.969507 8.507385 10.579522 9.580608 41 42 43 41 H 0.000000 42 H 6.645201 0.000000 43 H 7.209373 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251283 0.0642729 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1501755995 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1160498361 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000001 -0.000008 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1874 1313. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2450 2229. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001734 -0.000000337 0.000000172 2 9 -0.000000061 -0.000002550 -0.000000161 3 9 -0.000001515 0.000001068 0.000000019 4 8 0.000001558 0.000000558 0.000000130 5 1 0.000001747 0.000000613 0.000000241 6 7 0.000000377 0.000001839 0.000000185 7 7 0.000001360 0.000001303 0.000000193 8 7 0.000000615 0.000001762 0.000000241 9 7 -0.000000149 0.000000077 -0.000000021 10 7 -0.000001802 -0.000001437 -0.000000376 11 6 0.000001251 0.000001439 0.000000234 12 6 -0.000000036 0.000002141 0.000000054 13 6 0.000000493 0.000001919 0.000000167 14 6 0.000000468 0.000000685 0.000000105 15 6 -0.000000043 0.000000446 -0.000000089 16 6 0.000000101 -0.000000938 -0.000000058 17 6 -0.000000683 -0.000001725 -0.000000160 18 6 -0.000001432 -0.000001467 -0.000000205 19 6 -0.000001538 -0.000000660 -0.000000121 20 6 -0.000001395 0.000000282 -0.000000303 21 6 0.000000158 0.000000658 0.000000064 22 6 0.000000514 0.000000095 0.000000039 23 6 0.000001514 -0.000000648 0.000000095 24 6 0.000000451 -0.000000512 0.000000075 25 6 0.000000054 -0.000000621 -0.000000041 26 6 0.000000663 -0.000000967 -0.000000093 27 6 0.000000133 -0.000001426 -0.000000081 28 6 -0.000000888 -0.000001154 -0.000000331 29 6 -0.000001421 -0.000000539 -0.000000434 30 6 -0.000001028 -0.000000613 -0.000000173 31 6 -0.000001479 -0.000001041 0.000000282 32 1 0.000001735 0.000001075 0.000000249 33 1 -0.000000661 0.000002535 0.000000145 34 1 0.000000896 -0.000001174 0.000000019 35 1 -0.000002069 -0.000002037 -0.000000322 36 1 -0.000000519 0.000001129 0.000000054 37 1 0.000002011 -0.000001057 0.000000097 38 1 0.000001431 -0.000001072 0.000000089 39 1 0.000000578 -0.000001431 0.000000002 40 1 -0.000002333 -0.000000561 -0.000000239 41 1 -0.000001479 -0.000000251 -0.000000141 42 1 -0.000000293 0.000002210 0.000000128 43 1 0.000000984 0.000002382 0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002550 RMS 0.000001017 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 0.000000111 Search for a local minimum. Step number 190 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= 1.50D-11 DEPred=-1.02D-11 R=-1.48D+00 Trust test=-1.48D+00 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-3.18481848D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.19708 0.80292 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 -0.00000 0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60039 0.00000 -0.00000 0.00000 -0.00000 2.60039 R7 2.56014 -0.00000 0.00000 0.00000 0.00000 2.56015 R8 2.49946 -0.00000 -0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 -0.00000 0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 0.00000 -0.00000 2.74564 R13 2.45953 0.00000 -0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 -0.00000 0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 0.00000 -0.00000 0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 -0.00000 0.00000 2.97084 R22 2.77605 0.00000 -0.00000 0.00000 -0.00000 2.77605 R23 2.79507 0.00000 -0.00000 0.00000 -0.00000 2.79507 R24 2.77683 -0.00000 -0.00000 0.00000 -0.00000 2.77683 R25 2.99444 -0.00000 0.00000 -0.00000 0.00000 2.99444 R26 2.54456 0.00000 -0.00000 0.00000 0.00000 2.54456 R27 2.04476 0.00000 0.00000 -0.00000 0.00000 2.04476 R28 2.73732 0.00000 -0.00000 0.00000 -0.00000 2.73732 R29 2.55281 -0.00000 0.00000 -0.00000 0.00000 2.55281 R30 2.05702 0.00000 0.00000 -0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 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D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 -0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 -0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.903039D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702865 5.253433 7.299982 2 9 0 -1.095078 8.018729 3.886620 3 9 0 3.921131 9.708289 4.018121 4 8 0 3.114604 5.637902 4.848983 5 1 0 3.291251 5.419320 3.912295 6 7 0 5.239014 7.464279 0.932078 7 7 0 4.373486 6.037480 2.444576 8 7 0 4.968087 7.082797 3.068155 9 7 0 2.058786 7.509278 8.470583 10 7 0 -0.511676 9.399497 15.388704 11 6 0 4.559895 6.315735 1.166698 12 6 0 5.473104 7.920350 2.151348 13 6 0 4.956314 7.167522 4.518564 14 6 0 3.554945 6.926152 5.049153 15 6 0 2.442628 8.032169 4.944380 16 6 0 1.083252 7.559944 4.602629 17 6 0 0.139084 8.436354 4.210731 18 6 0 0.379422 9.855959 4.369427 19 6 0 1.668179 10.259559 4.336085 20 6 0 2.682283 9.397531 4.456954 21 6 0 3.103867 7.548842 6.300879 22 6 0 2.323008 6.880690 7.361966 23 6 0 1.047564 5.474342 8.868860 24 6 0 1.335551 6.724878 9.341059 25 6 0 0.939869 7.282837 10.648894 26 6 0 0.403835 6.470887 11.656244 27 6 0 0.026643 7.010274 12.875418 28 6 0 0.187894 8.381324 13.106361 29 6 0 0.728921 9.202103 12.110888 30 6 0 1.100536 8.651698 10.894297 31 6 0 -0.198987 8.944589 14.368656 32 1 0 4.193088 5.666421 0.385221 33 1 0 5.989603 8.831738 2.412222 34 1 0 0.852071 6.506190 4.686076 35 1 0 -0.453355 10.488377 4.671793 36 1 0 3.744859 8.323861 6.708295 37 1 0 0.485850 4.683658 9.344119 38 1 0 0.287419 5.404419 11.498570 39 1 0 -0.386165 6.374526 13.650252 40 1 0 0.854409 10.263530 12.292056 41 1 0 1.520010 9.281002 10.118652 42 1 0 5.344802 8.140587 4.805515 43 1 0 5.602131 6.386947 4.928641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208300 0.000000 3 F 5.961297 5.294739 0.000000 4 O 2.854508 4.931116 4.231888 0.000000 5 H 3.745251 5.098772 4.336267 0.977940 0.000000 6 N 7.611989 7.011238 4.036838 4.815694 4.105768 7 N 5.596598 5.992498 4.019392 2.743286 1.925501 8 N 5.649478 6.189332 2.981905 2.948639 2.508288 9 N 2.566286 5.587408 5.303622 4.211032 5.163805 10 N 9.355291 11.599346 12.208002 11.763725 12.728395 11 C 6.848962 6.502068 4.477506 4.013421 3.154571 12 C 6.916327 6.794252 3.014994 4.248450 3.757202 13 C 4.688812 6.143554 2.788825 2.416777 2.489219 14 C 3.360717 4.916088 2.989549 1.376066 1.905919 15 C 3.717187 3.692479 2.419361 2.488607 2.934679 16 C 3.602725 2.338434 3.607020 2.807370 3.151839 17 C 4.703176 1.342615 3.994847 4.134298 4.373525 18 C 5.614526 2.404717 3.562152 5.050069 5.326489 19 C 5.817833 3.585934 2.341109 4.869797 5.122682 20 C 5.120119 4.061383 1.350515 3.804655 4.061239 21 C 2.868783 4.866269 3.246862 2.399961 3.205513 22 C 1.742523 5.005645 4.661611 2.913114 3.869538 23 C 1.714526 5.990621 7.050771 4.523142 5.441019 24 C 2.542846 6.110066 6.627189 4.952302 5.916141 25 C 3.989468 7.100063 7.664065 6.408919 7.374514 26 C 4.706027 8.062854 9.010720 7.374343 8.331369 27 C 6.081259 9.114480 10.044802 8.708765 9.670904 28 C 6.767044 9.315639 9.914334 9.180212 10.145696 29 C 6.299633 8.506816 8.714316 8.433877 9.385729 30 C 4.982982 7.370815 7.506926 7.048777 7.999741 31 C 8.198038 10.560932 11.166566 10.608405 11.573451 32 H 7.361093 6.764455 5.441380 4.592288 3.648921 33 H 7.420956 7.282001 2.761490 4.940042 4.601730 34 H 3.020886 2.591967 4.485392 2.428893 2.780220 35 H 6.241898 2.669731 4.491319 6.024021 6.347775 36 H 3.734617 5.610699 3.030635 3.326957 4.057060 37 H 2.446276 6.588348 8.087913 5.294070 6.157612 38 H 4.433332 8.166254 9.363989 7.229419 8.159338 39 H 6.778409 9.926454 11.065475 9.500544 10.452924 40 H 7.123325 8.915772 8.841442 9.050098 9.981231 41 H 4.919314 6.875335 6.569965 6.601842 7.521220 42 H 5.274631 6.506249 2.259319 3.352478 3.524232 43 H 4.702381 6.971451 3.832248 2.599078 2.703596 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181988 6.620936 6.150784 0.000000 10 N 15.678314 14.237922 13.681770 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410902 12 C 1.322655 2.200078 1.340549 7.194392 14.602502 13 C 3.609829 2.432717 1.452929 4.912323 12.370957 14 C 4.480622 2.871162 2.438414 3.779512 11.382494 15 C 4.923498 3.735775 3.286255 3.585368 10.939900 16 C 5.545489 4.219091 4.204072 3.989399 11.057449 17 C 6.140341 5.177264 5.143624 4.763514 11.238248 18 C 6.414915 5.851357 5.517207 5.014645 11.064669 19 C 5.670249 5.359332 4.752773 4.981033 11.298312 20 C 4.764356 4.266120 3.537182 4.479226 11.388790 21 C 5.778410 4.332115 3.760720 2.408605 9.954177 22 C 7.084287 5.394088 5.047188 1.301525 8.877407 23 C 9.193509 7.256053 7.183718 2.306980 7.768297 24 C 9.300252 7.567235 7.257599 1.376982 6.865846 25 C 10.626950 8.980616 8.586859 2.459327 5.390087 26 C 11.805656 10.039960 9.744850 3.737051 4.831788 27 C 13.039107 11.342127 10.982056 4.876596 3.509242 28 C 13.212416 11.691298 11.193837 5.074558 2.595220 29 C 12.178947 10.804410 10.209456 4.229186 3.510289 30 C 10.852777 9.431019 8.869492 2.845655 4.833025 31 C 14.570683 13.097423 12.564484 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562970 16.160915 33 H 2.150385 3.228120 2.128975 7.341932 14.525084 34 H 5.852838 4.200521 4.460015 4.096931 11.170375 35 H 7.452094 6.933208 6.600126 5.442122 10.772244 36 H 6.027940 4.878730 4.035733 2.571390 9.727517 37 H 10.054196 8.034317 8.076759 3.349824 7.731184 38 H 11.849560 9.953468 9.787620 4.091073 5.633147 39 H 13.949271 12.179288 11.880675 5.839043 3.491192 40 H 12.494386 11.279019 10.588662 4.862108 3.493132 41 H 10.075942 8.806486 8.150512 2.478995 5.649358 42 H 3.933459 3.307650 2.068635 4.962779 12.160883 43 H 4.155119 2.793256 2.085096 5.134225 12.484671 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056598 3.614559 1.517768 0.000000 15 C 4.658309 4.122780 2.692128 1.572100 0.000000 16 C 5.043880 5.040780 3.893799 2.590433 1.479085 17 C 5.771199 5.741001 4.991032 3.827763 2.451106 18 C 6.345629 5.883201 5.310167 4.373756 2.813112 19 C 5.827588 4.972166 4.517280 3.896145 2.435377 20 C 4.883511 3.909804 3.185585 2.686997 1.469433 21 C 5.477261 4.792693 2.598771 1.469024 1.584592 22 C 6.610914 6.176936 3.886066 2.620847 2.680473 23 C 8.506921 8.407932 6.088535 4.794254 4.887763 24 C 8.796816 8.380957 6.046678 4.835978 4.718625 25 C 10.195681 9.652198 7.329807 6.190552 5.946534 26 C 11.283948 10.869291 8.494518 7.334195 7.186334 27 C 12.574852 12.062250 9.703783 8.585245 8.353600 28 C 12.881638 12.172028 9.897545 8.852862 8.474885 29 C 11.949175 11.105971 8.924895 7.939424 7.460856 30 C 10.585370 9.802723 7.597353 6.570185 6.130786 31 C 14.277589 13.508676 11.258749 10.247889 9.829936 32 H 1.080213 3.136533 4.463221 4.873029 5.426490 33 H 3.150503 1.079563 2.876452 4.063523 4.430820 34 H 5.115687 5.456981 4.160557 2.759298 2.219280 35 H 7.404681 6.933276 6.349494 5.375715 3.807096 36 H 5.950307 4.890339 2.756749 2.177707 2.211852 37 H 9.280718 9.331926 7.031402 5.735404 5.865084 38 H 11.217492 10.981430 8.580653 7.388327 7.382913 39 H 13.427810 12.997900 10.609367 9.477107 9.302799 40 H 12.372927 11.386695 9.318695 8.419658 7.841541 41 H 9.908138 8.997570 6.901881 5.948621 5.402213 42 H 4.145740 2.666378 1.086333 2.176649 2.907517 43 H 3.904298 3.175111 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639519 3.734479 4.059050 3.642746 2.644890 22 C 3.100375 4.137620 4.645971 4.582740 3.860397 23 C 4.748867 5.594374 6.315843 6.620386 6.126062 24 C 4.818061 5.539038 5.952728 6.136315 5.728110 25 C 6.054310 6.589522 6.809315 7.017326 6.771119 26 C 7.169459 7.705116 8.034738 8.338904 8.098540 27 C 8.358087 8.781979 8.976317 9.282925 9.144505 28 C 8.590099 8.895935 8.862576 9.090476 9.059078 29 C 7.693906 7.959068 7.776882 7.902403 7.901678 30 C 6.385712 6.755799 6.674143 6.776251 6.670650 31 C 9.946692 10.176249 10.057323 10.289215 10.331927 32 H 5.571628 6.224308 6.926050 6.563643 5.725620 33 H 5.521560 6.133477 6.029412 4.941116 3.929302 34 H 1.082038 2.111832 3.397737 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478728 4.387721 4.375362 3.699581 2.711157 37 H 5.577781 6.368253 7.177157 7.587422 7.136477 38 H 7.268676 7.894760 8.405317 8.762424 8.441841 39 H 9.242505 9.676341 9.941842 10.298908 10.152373 40 H 8.154082 8.316134 7.947313 7.997482 8.091966 41 H 5.794766 6.125677 5.889406 5.866651 5.780941 42 H 4.305708 5.247928 5.271402 4.269422 2.964863 43 H 4.680008 5.878805 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093611 4.721439 3.029356 2.508523 1.400482 27 C 7.279007 5.973964 4.410655 3.779734 2.421918 28 C 7.450538 6.309413 5.210182 4.270647 2.794868 29 C 6.490751 5.521080 4.950604 3.765181 2.421881 30 C 5.131190 4.136214 3.768394 2.486044 1.399935 31 C 8.828703 7.727473 6.621500 5.706019 4.230254 32 H 6.302771 7.324385 9.050047 9.460068 10.887571 33 H 5.009486 6.461461 8.796819 8.608591 9.784767 34 H 2.960625 3.076410 4.312610 4.685130 6.013824 35 H 4.893732 5.287781 6.708850 6.258286 6.924037 36 H 1.085133 2.128776 4.479196 3.910622 4.947729 37 H 4.931998 3.482963 1.080081 2.211013 2.943518 38 H 6.288635 4.840919 2.738263 2.738074 2.162428 39 H 8.220257 6.865738 5.072240 4.653622 3.404636 40 H 6.951532 6.156800 5.889983 4.632703 3.404676 41 H 4.481559 3.742408 4.034334 2.678142 2.147181 42 H 2.758272 4.153796 6.487364 6.216871 7.367784 43 H 3.078045 4.113089 6.091162 6.147140 7.433747 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918119 13.235190 13.610279 12.727638 11.354137 33 H 11.055603 12.180029 12.174864 11.039749 9.791883 34 H 6.984655 8.246258 8.652079 7.900060 6.573199 35 H 8.102935 8.923400 8.717386 7.641492 6.671396 36 H 6.251252 7.320113 7.320557 6.249416 4.962110 37 H 2.923497 4.253715 5.283557 5.303813 4.304211 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392692 2.145006 1.083332 42 H 8.610084 9.730558 9.775260 8.706414 7.439643 43 H 8.502350 9.727583 10.008327 9.124579 7.809129 31 32 33 34 35 31 C 0.000000 32 H 15.019094 0.000000 33 H 13.463570 4.165985 0.000000 34 H 10.040064 5.510441 6.080528 0.000000 35 H 9.822278 7.950811 7.025797 4.190722 0.000000 36 H 8.638308 6.873439 4.873711 3.970078 5.143682 37 H 6.623481 9.745322 9.774920 5.015287 7.510493 38 H 4.583317 11.782590 11.261578 6.924074 8.544019 39 H 2.675138 14.051051 13.152248 9.050250 9.876286 40 H 2.676101 13.192912 11.226370 8.483428 7.734935 41 H 4.596810 10.721484 8.920099 6.136661 5.917786 42 H 11.083036 5.194896 2.573191 4.782276 6.256886 43 H 11.371385 4.811157 3.529802 4.757744 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589672 2.280467 0.000000 39 H 8.309997 4.707677 2.454498 0.000000 40 H 6.579925 6.321482 4.956013 4.302101 0.000000 41 H 4.182895 4.775454 4.295504 4.955130 2.476302 42 H 2.492785 7.493911 8.823873 10.686081 8.984365 43 H 3.219978 6.969503 8.507379 10.579525 9.580639 41 42 43 41 H 0.000000 42 H 6.645224 0.000000 43 H 7.209402 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251291 0.0642731 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1506614982 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1165357239 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000002 0.000007 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1313. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1806 1313. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1313. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2450 2229. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001684 -0.000000292 0.000000100 2 9 -0.000000229 -0.000002611 -0.000000237 3 9 -0.000001299 0.000001145 -0.000000058 4 8 0.000001545 0.000000577 0.000000209 5 1 0.000001751 0.000000627 0.000000178 6 7 0.000000413 0.000001858 0.000000203 7 7 0.000001343 0.000001290 0.000000216 8 7 0.000000588 0.000001842 0.000000169 9 7 0.000000010 -0.000000020 -0.000000033 10 7 -0.000001754 -0.000001420 -0.000000282 11 6 0.000001251 0.000001387 0.000000186 12 6 0.000000012 0.000002126 0.000000130 13 6 0.000000399 0.000001865 0.000000217 14 6 0.000000610 0.000000990 0.000000137 15 6 -0.000000328 -0.000000074 -0.000000009 16 6 0.000000155 -0.000000914 -0.000000052 17 6 -0.000000302 -0.000001633 -0.000000106 18 6 -0.000001550 -0.000001484 -0.000000228 19 6 -0.000001940 -0.000000461 -0.000000210 20 6 -0.000001216 0.000000127 -0.000000067 21 6 0.000000028 0.000000633 0.000000022 22 6 0.000000522 0.000000172 0.000000092 23 6 0.000001422 -0.000000719 0.000000083 24 6 0.000000534 -0.000000387 -0.000000005 25 6 0.000000009 -0.000000663 -0.000000031 26 6 0.000000547 -0.000000978 -0.000000022 27 6 0.000000093 -0.000001198 -0.000000089 28 6 -0.000000883 -0.000001049 -0.000000190 29 6 -0.000001429 -0.000000707 -0.000000174 30 6 -0.000000974 -0.000000513 -0.000000126 31 6 -0.000001417 -0.000001214 -0.000000145 32 1 0.000001754 0.000001063 0.000000239 33 1 -0.000000680 0.000002499 0.000000118 34 1 0.000000916 -0.000001056 -0.000000004 35 1 -0.000001979 -0.000002075 -0.000000348 36 1 -0.000000541 0.000001141 0.000000024 37 1 0.000001992 -0.000001082 0.000000107 38 1 0.000001341 -0.000001073 0.000000037 39 1 0.000000517 -0.000001426 -0.000000055 40 1 -0.000002222 -0.000000611 -0.000000233 41 1 -0.000001392 -0.000000266 -0.000000140 42 1 -0.000000291 0.000002195 0.000000126 43 1 0.000000994 0.000002389 0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002611 RMS 0.000001006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000034 Search for a local minimum. Step number 191 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= -1.36D-12 DEPred=-5.90D-11 R= 2.31D-02 Trust test= 2.31D-02 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-2.63036233D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.78114 0.21886 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 -0.00000 0.00000 0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 0.00000 2.60039 R7 2.56015 -0.00000 -0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 -0.00000 0.00000 0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 -0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 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0.00000 -0.00000 0.02164 D91 0.00882 0.00000 -0.00000 0.00000 -0.00000 0.00881 D92 -3.12035 -0.00000 -0.00000 0.00000 -0.00000 -3.12036 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D99 3.12460 -0.00000 0.00000 -0.00000 0.00000 3.12460 D100 -0.01075 0.00000 0.00000 -0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 -0.00000 0.00000 -0.00419 D105 0.00326 0.00000 -0.00000 0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.977668D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702860 5.253435 7.299980 2 9 0 -1.095078 8.018723 3.886611 3 9 0 3.921129 9.708291 4.018124 4 8 0 3.114605 5.637902 4.848984 5 1 0 3.291253 5.419319 3.912297 6 7 0 5.239015 7.464281 0.932080 7 7 0 4.373488 6.037481 2.444578 8 7 0 4.968088 7.082799 3.068157 9 7 0 2.058786 7.509278 8.470584 10 7 0 -0.511669 9.399496 15.388708 11 6 0 4.559897 6.315736 1.166700 12 6 0 5.473104 7.920352 2.151350 13 6 0 4.956314 7.167524 4.518566 14 6 0 3.554945 6.926153 5.049154 15 6 0 2.442626 8.032168 4.944378 16 6 0 1.083252 7.559941 4.602625 17 6 0 0.139083 8.436349 4.210724 18 6 0 0.379419 9.855954 4.369419 19 6 0 1.668175 10.259557 4.336081 20 6 0 2.682280 9.397531 4.456953 21 6 0 3.103864 7.548843 6.300878 22 6 0 2.323006 6.880691 7.361966 23 6 0 1.047560 5.474344 8.868859 24 6 0 1.335549 6.724879 9.341059 25 6 0 0.939869 7.282837 10.648895 26 6 0 0.403830 6.470888 11.656243 27 6 0 0.026639 7.010275 12.875418 28 6 0 0.187898 8.381323 13.106364 29 6 0 0.728930 9.202101 12.110892 30 6 0 1.100544 8.651697 10.894301 31 6 0 -0.198981 8.944588 14.368660 32 1 0 4.193092 5.666422 0.385223 33 1 0 5.989602 8.831741 2.412224 34 1 0 0.852071 6.506187 4.686073 35 1 0 -0.453360 10.488372 4.671783 36 1 0 3.744855 8.323864 6.708294 37 1 0 0.485845 4.683660 9.344118 38 1 0 0.287407 5.404421 11.498567 39 1 0 -0.386173 6.374527 13.650250 40 1 0 0.854424 10.263528 12.292063 41 1 0 1.520021 9.281001 10.118657 42 1 0 5.344801 8.140589 4.805517 43 1 0 5.602131 6.386950 4.928644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208298 0.000000 3 F 5.961295 5.294740 0.000000 4 O 2.854509 4.931116 4.231888 0.000000 5 H 3.745252 5.098770 4.336268 0.977940 0.000000 6 N 7.611989 7.011233 4.036839 4.815695 4.105768 7 N 5.596599 5.992494 4.019393 2.743286 1.925501 8 N 5.649479 6.189329 2.981906 2.948639 2.508288 9 N 2.566286 5.587414 5.303620 4.211032 5.163805 10 N 9.355291 11.599360 12.207999 11.763725 12.728395 11 C 6.848962 6.502063 4.477507 4.013421 3.154572 12 C 6.916327 6.794249 3.014995 4.248450 3.757203 13 C 4.688813 6.143553 2.788825 2.416777 2.489219 14 C 3.360718 4.916088 2.989549 1.376066 1.905918 15 C 3.717186 3.692479 2.419361 2.488607 2.934678 16 C 3.602723 2.338434 3.607020 2.807370 3.151838 17 C 4.703174 1.342615 3.994847 4.134298 4.373523 18 C 5.614523 2.404717 3.562152 5.050069 5.326488 19 C 5.817831 3.585934 2.341109 4.869797 5.122682 20 C 5.120117 4.061383 1.350515 3.804655 4.061239 21 C 2.868783 4.866270 3.246861 2.399960 3.205512 22 C 1.742523 5.005647 4.661609 2.913114 3.869538 23 C 1.714526 5.990623 7.050769 4.523143 5.441020 24 C 2.542846 6.110072 6.627187 4.952302 5.916141 25 C 3.989468 7.100072 7.664063 6.408919 7.374514 26 C 4.706027 8.062859 9.010718 7.374343 8.331369 27 C 6.081259 9.114487 10.044800 8.708765 9.670904 28 C 6.767044 9.315651 9.914331 9.180212 10.145696 29 C 6.299633 8.506832 8.714314 8.433876 9.385729 30 C 4.982982 7.370830 7.506924 7.048777 7.999741 31 C 8.198039 10.560946 11.166564 10.608405 11.573452 32 H 7.361093 6.764449 5.441382 4.592288 3.648921 33 H 7.420956 7.281999 2.761491 4.940042 4.601731 34 H 3.020884 2.591967 4.485392 2.428893 2.780219 35 H 6.241896 2.669731 4.491319 6.024022 6.347774 36 H 3.734617 5.610700 3.030632 3.326957 4.057060 37 H 2.446276 6.588349 8.087911 5.294071 6.157612 38 H 4.433332 8.166254 9.363987 7.229419 8.159338 39 H 6.778409 9.926459 11.065473 9.500544 10.452924 40 H 7.123325 8.915792 8.841439 9.050097 9.981231 41 H 4.919314 6.875354 6.569962 6.601842 7.521220 42 H 5.274632 6.506249 2.259318 3.352478 3.524232 43 H 4.702384 6.971451 3.832247 2.599078 2.703595 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181987 6.620935 6.150783 0.000000 10 N 15.678313 14.237922 13.681769 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410901 12 C 1.322655 2.200078 1.340549 7.194391 14.602501 13 C 3.609829 2.432717 1.452929 4.912322 12.370955 14 C 4.480622 2.871162 2.438413 3.779512 11.382493 15 C 4.923497 3.735774 3.286254 3.585369 10.939903 16 C 5.545486 4.219088 4.204070 3.989403 11.057456 17 C 6.140337 5.177260 5.143622 4.763520 11.238258 18 C 6.414911 5.851354 5.517205 5.014650 11.064679 19 C 5.670246 5.359330 4.752772 4.981036 11.298318 20 C 4.764355 4.266119 3.537181 4.479227 11.388792 21 C 5.778409 4.332115 3.760720 2.408604 9.954177 22 C 7.084287 5.394088 5.047187 1.301525 8.877407 23 C 9.193509 7.256053 7.183718 2.306980 7.768298 24 C 9.300252 7.567235 7.257599 1.376982 6.865846 25 C 10.626949 8.980616 8.586858 2.459327 5.390087 26 C 11.805656 10.039960 9.744850 3.737052 4.831788 27 C 13.039107 11.342127 10.982055 4.876596 3.509242 28 C 13.212416 11.691298 11.193836 5.074558 2.595220 29 C 12.178946 10.804409 10.209454 4.229186 3.510289 30 C 10.852776 9.431018 8.869490 2.845655 4.833025 31 C 14.570682 13.097423 12.564483 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562969 16.160915 33 H 2.150385 3.228120 2.128975 7.341931 14.525082 34 H 5.852835 4.200519 4.460014 4.096935 11.170382 35 H 7.452089 6.933205 6.600124 5.442129 10.772258 36 H 6.027939 4.878730 4.035733 2.571389 9.727515 37 H 10.054196 8.034317 8.076760 3.349824 7.731184 38 H 11.849560 9.953468 9.787621 4.091074 5.633147 39 H 13.949270 12.179288 11.880675 5.839043 3.491192 40 H 12.494384 11.279018 10.588659 4.862107 3.493132 41 H 10.075941 8.806485 8.150509 2.478995 5.649358 42 H 3.933459 3.307650 2.068635 4.962778 12.160881 43 H 4.155119 2.793256 2.085096 5.134224 12.484668 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056598 3.614559 1.517768 0.000000 15 C 4.658308 4.122779 2.692128 1.572100 0.000000 16 C 5.043877 5.040779 3.893799 2.590433 1.479085 17 C 5.771194 5.740998 4.991032 3.827763 2.451106 18 C 6.345625 5.883198 5.310167 4.373755 2.813112 19 C 5.827586 4.972164 4.517280 3.896146 2.435377 20 C 4.883510 3.909803 3.185585 2.686997 1.469433 21 C 5.477260 4.792693 2.598771 1.469024 1.584592 22 C 6.610914 6.176936 3.886066 2.620847 2.680474 23 C 8.506921 8.407932 6.088536 4.794254 4.887762 24 C 8.796816 8.380957 6.046678 4.835978 4.718625 25 C 10.195681 9.652197 7.329806 6.190552 5.946535 26 C 11.283948 10.869291 8.494519 7.334195 7.186335 27 C 12.574852 12.062249 9.703783 8.585245 8.353601 28 C 12.881638 12.172026 9.897543 8.852861 8.474887 29 C 11.949174 11.105969 8.924892 7.939424 7.460859 30 C 10.585370 9.802721 7.597350 6.570185 6.130789 31 C 14.277589 13.508674 11.258747 10.247889 9.829938 32 H 1.080213 3.136533 4.463221 4.873029 5.426489 33 H 3.150503 1.079563 2.876452 4.063523 4.430819 34 H 5.115685 5.456980 4.160557 2.759298 2.219280 35 H 7.404677 6.933273 6.349494 5.375715 3.807096 36 H 5.950306 4.890339 2.756749 2.177707 2.211851 37 H 9.280719 9.331926 7.031403 5.735404 5.865084 38 H 11.217492 10.981431 8.580654 7.388328 7.382913 39 H 13.427810 12.997900 10.609367 9.477107 9.302800 40 H 12.372926 11.386692 9.318691 8.419657 7.841545 41 H 9.908137 8.997567 6.901877 5.948620 5.402217 42 H 4.145740 2.666378 1.086333 2.176649 2.907518 43 H 3.904298 3.175111 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336453 0.000000 21 C 2.639519 3.734479 4.059051 3.642746 2.644889 22 C 3.100377 4.137622 4.645972 4.582741 3.860397 23 C 4.748868 5.594374 6.315844 6.620385 6.126061 24 C 4.818064 5.539043 5.952732 6.136317 5.728110 25 C 6.054314 6.589528 6.809321 7.017329 6.771120 26 C 7.169461 7.705120 8.034741 8.338906 8.098540 27 C 8.358090 8.781984 8.976322 9.282928 9.144505 28 C 8.590105 8.895944 8.862585 9.090481 9.059080 29 C 7.693914 7.959080 7.776894 7.902410 7.901681 30 C 6.385719 6.755810 6.674154 6.776257 6.670653 31 C 9.946698 10.176259 10.057333 10.289220 10.331929 32 H 5.571624 6.224303 6.926045 6.563640 5.725618 33 H 5.521558 6.133475 6.029410 4.941115 3.929302 34 H 1.082038 2.111832 3.397737 3.856981 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478728 4.387721 4.375362 3.699581 2.711156 37 H 5.577781 6.368253 7.177157 7.587421 7.136476 38 H 7.268676 7.894760 8.405317 8.762423 8.441840 39 H 9.242507 9.676345 9.941845 10.298910 10.152373 40 H 8.154091 8.316149 7.947329 7.997491 8.091969 41 H 5.794775 6.125691 5.889421 5.866661 5.780945 42 H 4.305708 5.247928 5.271402 4.269423 2.964864 43 H 4.680007 5.878804 6.294716 5.551957 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093611 4.721439 3.029356 2.508523 1.400482 27 C 7.279007 5.973964 4.410655 3.779734 2.421918 28 C 7.450537 6.309413 5.210182 4.270647 2.794868 29 C 6.490750 5.521080 4.950604 3.765181 2.421881 30 C 5.131189 4.136214 3.768394 2.486044 1.399935 31 C 8.828702 7.727474 6.621500 5.706020 4.230254 32 H 6.302770 7.324385 9.050047 9.460068 10.887571 33 H 5.009485 6.461460 8.796819 8.608590 9.784766 34 H 2.960625 3.076411 4.312611 4.685134 6.013829 35 H 4.893733 5.287783 6.708851 6.258291 6.924046 36 H 1.085133 2.128776 4.479196 3.910621 4.947728 37 H 4.931998 3.482963 1.080081 2.211013 2.943518 38 H 6.288636 4.840919 2.738263 2.738074 2.162428 39 H 8.220258 6.865739 5.072240 4.653622 3.404636 40 H 6.951531 6.156799 5.889984 4.632703 3.404676 41 H 4.481558 3.742408 4.034334 2.678142 2.147181 42 H 2.758273 4.153796 6.487364 6.216871 7.367783 43 H 3.078045 4.113089 6.091163 6.147140 7.433745 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918119 13.235190 13.610279 12.727638 11.354137 33 H 11.055603 12.180028 12.174862 11.039746 9.791881 34 H 6.984657 8.246261 8.652085 7.900068 6.573207 35 H 8.102940 8.923407 8.717398 7.641509 6.671411 36 H 6.251252 7.320113 7.320555 6.249413 4.962107 37 H 2.923496 4.253715 5.283557 5.303814 4.304212 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610084 9.730558 9.775257 8.706410 7.439639 43 H 8.502351 9.727583 10.008324 9.124575 7.809125 31 32 33 34 35 31 C 0.000000 32 H 15.019094 0.000000 33 H 13.463567 4.165985 0.000000 34 H 10.040070 5.510438 6.080527 0.000000 35 H 9.822291 7.950805 7.025795 4.190722 0.000000 36 H 8.638306 6.873438 4.873710 3.970079 5.143683 37 H 6.623482 9.745322 9.774920 5.015288 7.510493 38 H 4.583317 11.782590 11.261579 6.924074 8.544020 39 H 2.675138 14.051051 13.152248 9.050252 9.876290 40 H 2.676101 13.192912 11.226366 8.483437 7.734955 41 H 4.596811 10.721484 8.920095 6.136670 5.917805 42 H 11.083034 5.194896 2.573191 4.782276 6.256887 43 H 11.371382 4.811157 3.529802 4.757744 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589673 2.280465 0.000000 39 H 8.309997 4.707677 2.454498 0.000000 40 H 6.579921 6.321483 4.956013 4.302101 0.000000 41 H 4.182890 4.775455 4.295504 4.955130 2.476302 42 H 2.492786 7.493911 8.823874 10.686081 8.984360 43 H 3.219979 6.969504 8.507381 10.579525 9.580633 41 42 43 41 H 0.000000 42 H 6.645219 0.000000 43 H 7.209396 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251289 0.0642731 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1506048758 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1164791024 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000001 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1278 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2253 2162. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001753 -0.000000314 0.000000121 2 9 -0.000000281 -0.000002608 -0.000000200 3 9 -0.000001288 0.000001134 -0.000000150 4 8 0.000001537 0.000000593 0.000000193 5 1 0.000001745 0.000000611 0.000000166 6 7 0.000000406 0.000001869 0.000000212 7 7 0.000001340 0.000001305 0.000000202 8 7 0.000000615 0.000001853 0.000000182 9 7 -0.000000067 -0.000000016 -0.000000102 10 7 -0.000001787 -0.000001425 -0.000000311 11 6 0.000001221 0.000001375 0.000000178 12 6 0.000000029 0.000002116 0.000000127 13 6 0.000000414 0.000001874 0.000000214 14 6 0.000000558 0.000000985 0.000000156 15 6 -0.000000323 -0.000000103 -0.000000034 16 6 0.000000160 -0.000000898 -0.000000087 17 6 -0.000000231 -0.000001658 -0.000000101 18 6 -0.000001604 -0.000001490 -0.000000226 19 6 -0.000001965 -0.000000361 -0.000000230 20 6 -0.000001177 0.000000065 0.000000049 21 6 0.000000068 0.000000635 0.000000005 22 6 0.000000489 0.000000218 0.000000121 23 6 0.000001430 -0.000000744 0.000000095 24 6 0.000000562 -0.000000363 -0.000000007 25 6 0.000000023 -0.000000671 -0.000000009 26 6 0.000000615 -0.000000986 -0.000000008 27 6 0.000000144 -0.000001236 -0.000000074 28 6 -0.000000897 -0.000001060 -0.000000220 29 6 -0.000001492 -0.000000676 -0.000000236 30 6 -0.000001018 -0.000000506 -0.000000138 31 6 -0.000001408 -0.000001189 -0.000000083 32 1 0.000001749 0.000001063 0.000000237 33 1 -0.000000677 0.000002491 0.000000120 34 1 0.000000918 -0.000001042 -0.000000000 35 1 -0.000001963 -0.000002089 -0.000000317 36 1 -0.000000529 0.000001132 0.000000034 37 1 0.000001996 -0.000001090 0.000000117 38 1 0.000001400 -0.000001080 0.000000061 39 1 0.000000564 -0.000001432 -0.000000030 40 1 -0.000002288 -0.000000599 -0.000000251 41 1 -0.000001440 -0.000000260 -0.000000156 42 1 -0.000000288 0.000002187 0.000000127 43 1 0.000000989 0.000002391 0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002608 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000063 Search for a local minimum. Step number 192 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= 1.50D-11 DEPred=-3.98D-12 R=-3.77D+00 Trust test=-3.77D+00 RLast= 1.48D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.07484102D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846807D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56015 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79506 -0.00000 0.00000 0.00000 0.00000 2.79506 R24 2.77683 0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 -0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 -0.00000 0.00000 0.00000 0.00000 2.79148 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 -0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86584 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 -0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94978 -0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 -0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 -0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 -0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 0.00000 0.00000 -0.00000 -0.00000 1.90510 A18 1.96091 0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00703 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 0.00000 0.00000 -0.00000 -0.00000 2.11061 A26 2.02757 0.00000 0.00000 0.00000 0.00000 2.02757 A27 2.16568 -0.00000 0.00000 0.00000 0.00000 2.16568 A28 1.94971 0.00000 0.00000 -0.00000 -0.00000 1.94970 A29 2.07594 0.00000 0.00000 -0.00001 -0.00001 2.07594 A30 2.09361 -0.00000 0.00000 0.00000 0.00000 2.09361 A31 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A32 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A33 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A34 2.10872 -0.00000 0.00000 0.00000 0.00000 2.10872 A35 2.07580 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A36 2.08248 0.00000 0.00000 -0.00000 -0.00000 2.08248 A37 2.03576 -0.00000 0.00000 -0.00000 -0.00000 2.03575 A38 2.06335 0.00000 0.00000 -0.00000 -0.00000 2.06335 A39 2.16897 -0.00000 0.00000 0.00000 0.00000 2.16898 A40 2.12817 -0.00000 0.00000 0.00000 0.00000 2.12817 A41 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 A42 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A43 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 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0.00001 -2.58419 D41 2.44758 -0.00000 0.00000 0.00001 0.00001 2.44760 D42 -0.10266 -0.00000 0.00000 0.00001 0.00001 -0.10265 D43 0.07933 0.00000 0.00000 -0.00001 -0.00001 0.07932 D44 2.67346 0.00000 0.00000 -0.00000 -0.00000 2.67345 D45 -2.39485 0.00000 0.00000 -0.00001 -0.00001 -2.39486 D46 0.19927 0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89189 -0.00000 0.00000 -0.00001 -0.00001 -2.89190 D48 0.26651 -0.00000 0.00000 -0.00000 -0.00000 0.26651 D49 -0.27040 -0.00000 0.00000 -0.00000 -0.00000 -0.27040 D50 2.88801 0.00000 0.00000 0.00000 0.00000 2.88801 D51 2.28729 -0.00000 0.00000 -0.00001 -0.00001 2.28729 D52 -0.83748 -0.00000 0.00000 -0.00000 -0.00000 -0.83749 D53 0.05085 0.00000 0.00000 0.00001 0.00001 0.05086 D54 3.08344 0.00000 0.00000 0.00001 0.00001 3.08344 D55 -2.52205 0.00000 0.00000 0.00001 0.00001 -2.52204 D56 0.51054 0.00000 0.00000 0.00000 0.00000 0.51054 D57 1.21008 0.00000 0.00000 0.00001 0.00001 1.21009 D58 -2.04052 0.00000 0.00000 0.00001 0.00001 -2.04051 D59 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0.00000 0.00006 0.00006 1.26689 D78 -1.89096 0.00000 0.00000 0.00005 0.00005 -1.89090 D79 -2.68233 0.00000 0.00000 0.00006 0.00006 -2.68228 D80 0.44306 0.00000 0.00000 0.00005 0.00005 0.44311 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D83 -3.12163 0.00000 0.00000 0.00001 0.00001 -3.12162 D84 0.00998 -0.00000 0.00000 0.00000 0.00000 0.00999 D85 -2.95346 0.00000 0.00000 0.00005 0.00005 -2.95341 D86 0.18854 0.00000 0.00000 0.00005 0.00005 0.18859 D87 0.19853 0.00000 0.00000 0.00005 0.00005 0.19858 D88 -2.94266 0.00000 0.00000 0.00005 0.00005 -2.94261 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02164 0.00000 0.00000 0.00001 0.00001 0.02164 D91 0.00881 -0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12036 0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12460 0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000363 0.000006 NO RMS Displacement 0.000070 0.000004 NO Predicted change in Energy=-5.461867D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702934 5.253401 7.300002 2 9 0 -1.095080 8.018806 3.886731 3 9 0 3.921162 9.708278 4.018120 4 8 0 3.114590 5.637896 4.848964 5 1 0 3.291227 5.419318 3.912273 6 7 0 5.238980 7.464270 0.932050 7 7 0 4.373454 6.037471 2.444548 8 7 0 4.968073 7.082779 3.068128 9 7 0 2.058805 7.509267 8.470579 10 7 0 -0.511784 9.399522 15.388645 11 6 0 4.559853 6.315731 1.166670 12 6 0 5.473087 7.920332 2.151319 13 6 0 4.956319 7.167494 4.518537 14 6 0 3.554953 6.926137 5.049143 15 6 0 2.442653 8.032173 4.944401 16 6 0 1.083262 7.559975 4.602678 17 6 0 0.139098 8.436405 4.210815 18 6 0 0.379465 9.856004 4.369520 19 6 0 1.668227 10.259583 4.336150 20 6 0 2.682320 9.397537 4.456984 21 6 0 3.103907 7.548820 6.300883 22 6 0 2.323047 6.880670 7.361972 23 6 0 1.047620 5.474316 8.868874 24 6 0 1.335578 6.724865 9.341059 25 6 0 0.939872 7.282831 10.648882 26 6 0 0.403896 6.470874 11.656257 27 6 0 0.026676 7.010269 12.875419 28 6 0 0.187842 8.381335 13.106325 29 6 0 0.728810 9.202122 12.110827 30 6 0 1.100455 8.651709 10.894249 31 6 0 -0.199069 8.944608 14.368608 32 1 0 4.193031 5.666426 0.385193 33 1 0 5.989598 8.831714 2.412194 34 1 0 0.852065 6.506224 4.686122 35 1 0 -0.453294 10.488433 4.671914 36 1 0 3.744920 8.323822 6.708299 37 1 0 0.485914 4.683630 9.344139 38 1 0 0.287549 5.404393 11.498611 39 1 0 -0.386085 6.374514 13.650273 40 1 0 0.854232 10.263563 12.291968 41 1 0 1.519884 9.281020 10.118585 42 1 0 5.344822 8.140552 4.805490 43 1 0 5.602132 6.386908 4.928600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208336 0.000000 3 F 5.961310 5.294739 0.000000 4 O 2.854505 4.931120 4.231887 0.000000 5 H 3.745252 5.098792 4.336265 0.977940 0.000000 6 N 7.611989 7.011275 4.036836 4.815692 4.105765 7 N 5.596595 5.992533 4.019393 2.743285 1.925499 8 N 5.649471 6.189352 2.981904 2.948638 2.508286 9 N 2.566286 5.587332 5.303622 4.211034 5.163807 10 N 9.355289 11.599165 12.207997 11.763728 12.728395 11 C 6.848963 6.502112 4.477506 4.013419 3.154569 12 C 6.916322 6.794275 3.014990 4.248448 3.757199 13 C 4.688796 6.143560 2.788826 2.416778 2.489218 14 C 3.360712 4.916089 2.989552 1.376066 1.905919 15 C 3.717206 3.692479 2.419361 2.488609 2.934686 16 C 3.602754 2.338435 3.607019 2.807373 3.151854 17 C 4.703210 1.342615 3.994846 4.134301 4.373541 18 C 5.614558 2.404717 3.562152 5.050071 5.326502 19 C 5.817859 3.585934 2.341110 4.869799 5.122691 20 C 5.120138 4.061383 1.350515 3.804656 4.061244 21 C 2.868782 4.866262 3.246871 2.399962 3.205515 22 C 1.742523 5.005621 4.661618 2.913115 3.869541 23 C 1.714526 5.990604 7.050779 4.523141 5.441019 24 C 2.542846 6.109998 6.627192 4.952303 5.916141 25 C 3.989467 7.099956 7.664065 6.408921 7.374514 26 C 4.706027 8.062788 9.010720 7.374344 8.331370 27 C 6.081258 9.114384 10.044801 8.708766 9.670905 28 C 6.767042 9.315483 9.914330 9.180214 10.145695 29 C 6.299631 8.506619 8.714311 8.433879 9.385727 30 C 4.982980 7.370634 7.506922 7.048779 7.999739 31 C 8.198037 10.560761 11.166562 10.608408 11.573451 32 H 7.361097 6.764509 5.441382 4.592286 3.648918 33 H 7.420949 7.282015 2.761483 4.940040 4.601727 34 H 3.020913 2.591968 4.485391 2.428896 2.780238 35 H 6.241933 2.669730 4.491320 6.024024 6.347789 36 H 3.734609 5.610693 3.030650 3.326957 4.057061 37 H 2.446277 6.588341 8.087923 5.294069 6.157612 38 H 4.433332 8.166244 9.363990 7.229419 8.159340 39 H 6.778409 9.926385 11.065475 9.500546 10.452926 40 H 7.123323 8.915534 8.841434 9.050101 9.981229 41 H 4.919311 6.875116 6.569958 6.601844 7.521216 42 H 5.274616 6.506249 2.259320 3.352478 3.524231 43 H 4.702353 6.971458 3.832249 2.599081 2.703596 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181990 6.620939 6.150790 0.000000 10 N 15.678317 14.237928 13.681787 7.618440 0.000000 11 C 1.354771 1.321040 2.090585 7.811968 15.410900 12 C 1.322655 2.200078 1.340549 7.194396 14.602516 13 C 3.609829 2.432717 1.452929 4.912334 12.370988 14 C 4.480624 2.871165 2.438415 3.779514 11.382499 15 C 4.923507 3.735786 3.286259 3.585345 10.939862 16 C 5.545509 4.219113 4.204084 3.989350 11.057359 17 C 6.140370 5.177293 5.143641 4.763449 11.238111 18 C 6.414943 5.851382 5.517221 5.014583 11.064530 19 C 5.670269 5.359351 4.752783 4.980992 11.298221 20 C 4.764367 4.266131 3.537187 4.479205 11.388746 21 C 5.778413 4.332118 3.760720 2.408606 9.954182 22 C 7.084289 5.394090 5.047188 1.301525 8.877407 23 C 9.193508 7.256051 7.183715 2.306981 7.768294 24 C 9.300253 7.567236 7.257602 1.376982 6.865846 25 C 10.626951 8.980618 8.586866 2.459327 5.390087 26 C 11.805655 10.039960 9.744850 3.737048 4.831788 27 C 13.039107 11.342129 10.982060 4.876594 3.509241 28 C 13.212418 11.691302 11.193850 5.074559 2.595220 29 C 12.178950 10.804416 10.209475 4.229190 3.510289 30 C 10.852779 9.431024 8.869509 2.845661 4.833026 31 C 14.570686 13.097428 12.564499 6.476492 1.159833 32 H 2.150652 2.100278 3.131275 8.562969 16.160905 33 H 2.150385 3.228120 2.128975 7.341936 14.525105 34 H 5.852857 4.200544 4.460028 4.096881 11.170285 35 H 7.452123 6.933234 6.600139 5.442051 10.772069 36 H 6.027943 4.878732 4.035733 2.571403 9.727542 37 H 10.054195 8.034314 8.076756 3.349824 7.731177 38 H 11.849556 9.953465 9.787611 4.091066 5.633148 39 H 13.949270 12.179289 11.880676 5.839040 3.491191 40 H 12.494390 11.279027 10.588687 4.862114 3.493133 41 H 10.075945 8.806492 8.150535 2.479005 5.649359 42 H 3.933459 3.307650 2.068635 4.962792 12.160921 43 H 4.155118 2.793254 2.085096 5.134244 12.484724 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056601 3.614560 1.517768 0.000000 15 C 4.658322 4.122784 2.692127 1.572100 0.000000 16 C 5.043905 5.040792 3.893802 2.590433 1.479085 17 C 5.771234 5.741018 4.991036 3.827763 2.451106 18 C 6.345662 5.883216 5.310168 4.373756 2.813111 19 C 5.827613 4.972177 4.517281 3.896146 2.435376 20 C 4.883525 3.909809 3.185585 2.686998 1.469433 21 C 5.477265 4.792694 2.598768 1.469024 1.584592 22 C 6.610917 6.176937 3.886066 2.620847 2.680469 23 C 8.506921 8.407931 6.088531 4.794252 4.887764 24 C 8.796816 8.380959 6.046685 4.835978 4.718609 25 C 10.195680 9.652203 7.329821 6.190554 5.946509 26 C 11.283947 10.869290 8.494520 7.334192 7.186320 27 C 12.574851 12.062252 9.703792 8.585244 8.353579 28 C 12.881636 12.172037 9.897570 8.852865 8.474850 29 C 11.949172 11.105987 8.924932 7.939432 7.460811 30 C 10.585368 9.802737 7.597387 6.570192 6.130743 31 C 14.277587 13.508688 11.258777 10.247894 9.829899 32 H 1.080213 3.136533 4.463221 4.873032 5.426505 33 H 3.150503 1.079563 2.876452 4.063523 4.430819 34 H 5.115713 5.456993 4.160561 2.759297 2.219280 35 H 7.404716 6.933292 6.349494 5.375714 3.807095 36 H 5.950310 4.890340 2.756745 2.177707 2.211853 37 H 9.280718 9.331923 7.031396 5.735402 5.865089 38 H 11.217492 10.981421 8.580639 7.388320 7.382911 39 H 13.427810 12.997899 10.609368 9.477104 9.302784 40 H 12.372924 11.386716 9.318744 8.419668 7.841487 41 H 9.908134 8.997589 6.901928 5.948631 5.402156 42 H 4.145740 2.666378 1.086333 2.176649 2.907512 43 H 3.904296 3.175111 1.092950 2.120433 3.562225 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440255 2.729899 2.349677 1.336454 0.000000 21 C 2.639514 3.734473 4.059046 3.642745 2.644892 22 C 3.100359 4.137600 4.645955 4.582732 3.860395 23 C 4.748860 5.594363 6.315838 6.620386 6.126065 24 C 4.818021 5.538984 5.952679 6.136286 5.728096 25 C 6.054251 6.589437 6.809234 7.017274 6.771094 26 C 7.169425 7.705066 8.034690 8.338874 8.098525 27 C 8.358038 8.781906 8.976246 9.282880 9.144482 28 C 8.590019 8.895814 8.862456 9.090397 9.059039 29 C 7.693802 7.958912 7.776724 7.902299 7.901627 30 C 6.385612 6.755653 6.673997 6.776155 6.670602 31 C 9.946606 10.176119 10.057192 10.289129 10.331885 32 H 5.571658 6.224350 6.926090 6.563672 5.725637 33 H 5.521565 6.133486 6.029419 4.941120 3.929301 34 H 1.082038 2.111833 3.397737 3.856981 3.429581 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478725 4.387716 4.375358 3.699583 2.711162 37 H 5.577781 6.368251 7.177160 7.587428 7.136484 38 H 7.268672 7.894752 8.405310 8.762419 8.441839 39 H 9.242471 9.676290 9.941791 10.298876 10.152356 40 H 8.153957 8.315946 7.947118 7.997352 8.091902 41 H 5.794640 6.125495 5.889219 5.866527 5.780879 42 H 4.305706 5.247927 5.271397 4.269418 2.964859 43 H 4.680010 5.878808 6.294716 5.551956 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864041 3.588689 2.539836 1.475911 0.000000 26 C 6.093608 4.721436 3.029358 2.508522 1.400482 27 C 7.279005 5.973962 4.410655 3.779733 2.421918 28 C 7.450541 6.309413 5.210179 4.270647 2.794868 29 C 6.490758 5.521083 4.950600 3.765181 2.421881 30 C 5.131198 4.136217 3.768390 2.486044 1.399935 31 C 8.828707 7.727474 6.621498 5.706019 4.230254 32 H 6.302776 7.324389 9.050047 9.460066 10.887567 33 H 5.009484 6.461460 8.796817 8.608594 9.784774 34 H 2.960618 3.076390 4.312597 4.685086 6.013762 35 H 4.893725 5.287763 6.708844 6.258228 6.923940 36 H 1.085133 2.128779 4.479196 3.910629 4.947742 37 H 4.931999 3.482963 1.080081 2.211013 2.943515 38 H 6.288626 4.840912 2.738268 2.738072 2.162428 39 H 8.220254 6.865735 5.072242 4.653622 3.404636 40 H 6.951544 6.156804 5.889979 4.632703 3.404677 41 H 4.481572 3.742414 4.034328 2.678142 2.147181 42 H 2.758269 4.153796 6.487361 6.216880 7.367802 43 H 3.078039 4.113088 6.091154 6.147153 7.433772 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399684 0.000000 29 C 2.787817 2.425246 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454026 1.435387 2.454557 3.720984 32 H 11.918118 13.235187 13.610271 12.727626 11.354127 33 H 11.055602 12.180032 12.174878 11.039772 9.791904 34 H 6.984618 8.246206 8.651997 7.899956 6.573100 35 H 8.102876 8.923312 8.717236 7.641295 6.671217 36 H 6.251252 7.320119 7.320577 6.249451 4.962145 37 H 2.923501 4.253715 5.283551 5.303804 4.304202 38 H 1.084329 2.131312 3.384799 3.871985 3.401636 39 H 2.146964 1.083953 2.156989 3.407089 3.871833 40 H 3.871876 3.407226 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610086 9.730569 9.775289 8.706460 7.439685 43 H 8.502356 9.727601 10.008369 9.124641 7.809186 31 32 33 34 35 31 C 0.000000 32 H 15.019085 0.000000 33 H 13.463587 4.165985 0.000000 34 H 10.039977 5.510472 6.080534 0.000000 35 H 9.822112 7.950853 7.025803 4.190722 0.000000 36 H 8.638331 6.873443 4.873710 3.970072 5.143676 37 H 6.623475 9.745322 9.774917 5.015281 7.510495 38 H 4.583317 11.782593 11.261566 6.924068 8.544010 39 H 2.675138 14.051051 13.152246 9.050213 9.876222 40 H 2.676102 13.192897 11.226402 8.483306 7.734688 41 H 4.596811 10.721469 8.920128 6.136540 5.917558 42 H 11.083071 5.194896 2.573190 4.782274 6.256880 43 H 11.371434 4.811154 3.529803 4.757748 7.318236 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589656 2.280482 0.000000 39 H 8.309995 4.707681 2.454499 0.000000 40 H 6.579972 6.321472 4.956013 4.302102 0.000000 41 H 4.182949 4.775443 4.295504 4.955130 2.476303 42 H 2.492781 7.493906 8.823856 10.686083 8.984427 43 H 3.219969 6.969492 8.507359 10.579531 9.580719 41 42 43 41 H 0.000000 42 H 6.645283 0.000000 43 H 7.209477 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251309 0.0642735 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1518589248 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1177331242 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000005 0.000018 -0.000010 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 2861 1721. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2153 1833. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 5 cycles NFock= 5 Conv=0.21D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001683 -0.000000278 0.000000079 2 9 -0.000000125 -0.000002617 -0.000000214 3 9 -0.000001721 0.000000966 0.000000095 4 8 0.000001414 0.000000383 0.000000266 5 1 0.000001739 0.000000787 0.000000216 6 7 0.000000261 0.000001837 0.000000078 7 7 0.000001496 0.000001368 0.000000306 8 7 0.000000376 0.000001708 0.000000113 9 7 0.000000053 0.000000016 0.000000217 10 7 -0.000001760 -0.000001361 -0.000000177 11 6 0.000001303 0.000001497 0.000000175 12 6 0.000000129 0.000001982 0.000000280 13 6 0.000000376 0.000001792 0.000000149 14 6 0.000001099 0.000001328 0.000000026 15 6 -0.000000279 -0.000000155 -0.000000003 16 6 0.000000115 -0.000000980 -0.000000098 17 6 -0.000000636 -0.000001474 -0.000000163 18 6 -0.000001501 -0.000001587 -0.000000336 19 6 -0.000001598 -0.000000829 -0.000000149 20 6 -0.000000928 0.000000674 -0.000000217 21 6 -0.000000283 0.000000637 0.000000161 22 6 0.000000589 -0.000000003 -0.000000025 23 6 0.000001408 -0.000000602 0.000000104 24 6 0.000000506 -0.000000458 -0.000000030 25 6 0.000000015 -0.000000604 -0.000000100 26 6 0.000000535 -0.000000944 0.000000051 27 6 0.000000094 -0.000001011 -0.000000069 28 6 -0.000000911 -0.000000991 -0.000000025 29 6 -0.000001489 -0.000000859 -0.000000043 30 6 -0.000000982 -0.000000500 -0.000000111 31 6 -0.000001345 -0.000001414 -0.000000565 32 1 0.000001752 0.000001067 0.000000216 33 1 -0.000000659 0.000002549 0.000000088 34 1 0.000000875 -0.000001244 -0.000000004 35 1 -0.000002059 -0.000002008 -0.000000300 36 1 -0.000000554 0.000001196 -0.000000025 37 1 0.000002029 -0.000001073 0.000000077 38 1 0.000001356 -0.000001110 0.000000025 39 1 0.000000544 -0.000001418 -0.000000088 40 1 -0.000002224 -0.000000611 -0.000000252 41 1 -0.000001384 -0.000000267 -0.000000138 42 1 -0.000000292 0.000002211 0.000000144 43 1 0.000000981 0.000002397 0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002617 RMS 0.000001014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000068 Search for a local minimum. Step number 193 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= 4.23D-11 DEPred=-5.46D-11 R=-7.74D-01 Trust test=-7.74D-01 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-6.88792724D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.56252 0.43748 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 -0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 -0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56015 -0.00000 -0.00000 -0.00000 -0.00000 2.56015 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 -0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 -0.00000 -0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 -0.00000 -0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 -0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 0.00000 -0.00000 0.00000 0.00000 2.79507 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 0.00000 0.00000 -0.00000 0.00000 2.54456 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 -0.00000 -0.00000 0.00000 -0.00000 2.73732 R29 2.55281 0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 -0.00000 -0.00000 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0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.592789D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702902 5.253416 7.299993 2 9 0 -1.095079 8.018770 3.886679 3 9 0 3.921147 9.708282 4.018118 4 8 0 3.114597 5.637898 4.848973 5 1 0 3.291237 5.419319 3.912284 6 7 0 5.238998 7.464273 0.932063 7 7 0 4.373466 6.037477 2.444561 8 7 0 4.968080 7.082787 3.068141 9 7 0 2.058797 7.509272 8.470581 10 7 0 -0.511735 9.399510 15.388672 11 6 0 4.559870 6.315734 1.166683 12 6 0 5.473098 7.920338 2.151333 13 6 0 4.956317 7.167507 4.518550 14 6 0 3.554950 6.926144 5.049148 15 6 0 2.442641 8.032171 4.944391 16 6 0 1.083257 7.559960 4.602654 17 6 0 0.139091 8.436381 4.210776 18 6 0 0.379445 9.855983 4.369477 19 6 0 1.668205 10.259571 4.336120 20 6 0 2.682303 9.397534 4.456969 21 6 0 3.103888 7.548831 6.300881 22 6 0 2.323029 6.880680 7.361969 23 6 0 1.047594 5.474329 8.868868 24 6 0 1.335566 6.724871 9.341059 25 6 0 0.939871 7.282834 10.648888 26 6 0 0.403869 6.470880 11.656251 27 6 0 0.026662 7.010271 12.875419 28 6 0 0.187866 8.381330 13.106342 29 6 0 0.728860 9.202113 12.110855 30 6 0 1.100492 8.651704 10.894271 31 6 0 -0.199032 8.944599 14.368630 32 1 0 4.193054 5.666427 0.385206 33 1 0 5.989606 8.831722 2.412208 34 1 0 0.852067 6.506208 4.686099 35 1 0 -0.453322 10.488407 4.671859 36 1 0 3.744891 8.323841 6.708297 37 1 0 0.485885 4.683643 9.344130 38 1 0 0.287491 5.404405 11.498593 39 1 0 -0.386121 6.374519 13.650264 40 1 0 0.854312 10.263548 12.292008 41 1 0 1.519941 9.281012 10.118615 42 1 0 5.344813 8.140568 4.805502 43 1 0 5.602131 6.386926 4.928620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208320 0.000000 3 F 5.961304 5.294738 0.000000 4 O 2.854506 4.931119 4.231887 0.000000 5 H 3.745251 5.098781 4.336264 0.977940 0.000000 6 N 7.611990 7.011259 4.036835 4.815694 4.105767 7 N 5.596596 5.992514 4.019389 2.743285 1.925500 8 N 5.649474 6.189343 2.981903 2.948638 2.508287 9 N 2.566286 5.587367 5.303623 4.211033 5.163805 10 N 9.355290 11.599249 12.208001 11.763726 12.728394 11 C 6.848962 6.502090 4.477503 4.013420 3.154570 12 C 6.916325 6.794267 3.014993 4.248450 3.757201 13 C 4.688803 6.143558 2.788825 2.416777 2.489218 14 C 3.360715 4.916089 2.989551 1.376066 1.905919 15 C 3.717197 3.692479 2.419361 2.488608 2.934681 16 C 3.602741 2.338435 3.607019 2.807372 3.151846 17 C 4.703194 1.342615 3.994846 4.134300 4.373532 18 C 5.614542 2.404717 3.562152 5.050070 5.326494 19 C 5.817846 3.585934 2.341110 4.869797 5.122685 20 C 5.120129 4.061383 1.350515 3.804655 4.061240 21 C 2.868783 4.866265 3.246868 2.399961 3.205513 22 C 1.742523 5.005632 4.661615 2.913114 3.869539 23 C 1.714526 5.990612 7.050776 4.523141 5.441019 24 C 2.542846 6.110030 6.627192 4.952302 5.916140 25 C 3.989467 7.100006 7.664066 6.408920 7.374513 26 C 4.706027 8.062820 9.010721 7.374343 8.331369 27 C 6.081258 9.114429 10.044803 8.708765 9.670904 28 C 6.767043 9.315556 9.914333 9.180213 10.145695 29 C 6.299632 8.506710 8.714315 8.433878 9.385727 30 C 4.982981 7.370718 7.506926 7.048778 7.999739 31 C 8.198038 10.560841 11.166566 10.608406 11.573451 32 H 7.361094 6.764480 5.441377 4.592287 3.648920 33 H 7.420953 7.282014 2.761490 4.940042 4.601729 34 H 3.020902 2.591968 4.485391 2.428895 2.780228 35 H 6.241916 2.669731 4.491320 6.024022 6.347781 36 H 3.734613 5.610695 3.030644 3.326957 4.057060 37 H 2.446277 6.588345 8.087919 5.294069 6.157611 38 H 4.433332 8.166250 9.363991 7.229418 8.159338 39 H 6.778409 9.926418 11.065476 9.500545 10.452924 40 H 7.123324 8.915644 8.841440 9.050099 9.981229 41 H 4.919313 6.875217 6.569963 6.601843 7.521218 42 H 5.274623 6.506250 2.259320 3.352478 3.524231 43 H 4.702365 6.971455 3.832248 2.599079 2.703596 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181990 6.620936 6.150787 0.000000 10 N 15.678317 14.237924 13.681779 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410900 12 C 1.322655 2.200078 1.340549 7.194395 14.602511 13 C 3.609829 2.432717 1.452929 4.912329 12.370974 14 C 4.480623 2.871162 2.438414 3.779513 11.382497 15 C 4.923504 3.735778 3.286256 3.585356 10.939880 16 C 5.545501 4.219099 4.204078 3.989374 11.057402 17 C 6.140358 5.177276 5.143633 4.763480 11.238174 18 C 6.414931 5.851367 5.517215 5.014611 11.064594 19 C 5.670260 5.359339 4.752778 4.981011 11.298263 20 C 4.764362 4.266123 3.537184 4.479215 11.388767 21 C 5.778412 4.332116 3.760720 2.408605 9.954180 22 C 7.084289 5.394088 5.047188 1.301525 8.877407 23 C 9.193509 7.256051 7.183716 2.306980 7.768295 24 C 9.300253 7.567235 7.257601 1.376982 6.865846 25 C 10.626951 8.980616 8.586863 2.459327 5.390087 26 C 11.805656 10.039959 9.744850 3.737050 4.831788 27 C 13.039107 11.342127 10.982058 4.876595 3.509241 28 C 13.212418 11.691299 11.193844 5.074559 2.595220 29 C 12.178950 10.804412 10.209467 4.229189 3.510289 30 C 10.852779 9.431021 8.869501 2.845658 4.833025 31 C 14.570685 13.097425 12.564492 6.476491 1.159833 32 H 2.150652 2.100278 3.131275 8.562968 16.160908 33 H 2.150385 3.228120 2.128975 7.341936 14.525097 34 H 5.852849 4.200530 4.460022 4.096906 11.170328 35 H 7.452111 6.933219 6.600133 5.442083 10.772149 36 H 6.027942 4.878731 4.035733 2.571397 9.727530 37 H 10.054196 8.034314 8.076757 3.349824 7.731180 38 H 11.849558 9.953465 9.787615 4.091069 5.633147 39 H 13.949271 12.179288 11.880675 5.839041 3.491191 40 H 12.494389 11.279023 10.588676 4.862111 3.493132 41 H 10.075945 8.806489 8.150524 2.479001 5.649358 42 H 3.933459 3.307650 2.068635 4.962786 12.160904 43 H 4.155118 2.793256 2.085096 5.134235 12.484700 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056600 3.614560 1.517768 0.000000 15 C 4.658314 4.122784 2.692127 1.572100 0.000000 16 C 5.043891 5.040789 3.893801 2.590433 1.479085 17 C 5.771216 5.741013 4.991035 3.827763 2.451106 18 C 6.345645 5.883212 5.310168 4.373755 2.813112 19 C 5.827599 4.972174 4.517280 3.896145 2.435376 20 C 4.883516 3.909808 3.185585 2.686997 1.469433 21 C 5.477262 4.792695 2.598770 1.469024 1.584592 22 C 6.610915 6.176937 3.886066 2.620847 2.680471 23 C 8.506921 8.407932 6.088533 4.794253 4.887764 24 C 8.796815 8.380959 6.046682 4.835977 4.718617 25 C 10.195680 9.652202 7.329814 6.190553 5.946521 26 C 11.283947 10.869291 8.494519 7.334193 7.186327 27 C 12.574851 12.062252 9.703788 8.585244 8.353589 28 C 12.881637 12.172034 9.897558 8.852864 8.474867 29 C 11.949173 11.105981 8.924915 7.939428 7.460833 30 C 10.585369 9.802732 7.597371 6.570189 6.130764 31 C 14.277587 13.508683 11.258764 10.247892 9.829917 32 H 1.080213 3.136533 4.463221 4.873030 5.426496 33 H 3.150503 1.079563 2.876452 4.063524 4.430823 34 H 5.115699 5.456989 4.160559 2.759298 2.219280 35 H 7.404698 6.933288 6.349494 5.375714 3.807095 36 H 5.950308 4.890341 2.756747 2.177707 2.211852 37 H 9.280718 9.331925 7.031398 5.735403 5.865087 38 H 11.217491 10.981426 8.580645 7.388323 7.382912 39 H 13.427810 12.997900 10.609367 9.477105 9.302792 40 H 12.372925 11.386708 9.318722 8.419664 7.841513 41 H 9.908135 8.997582 6.901907 5.948627 5.402183 42 H 4.145740 2.666378 1.086333 2.176649 2.907515 43 H 3.904298 3.175110 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639516 3.734475 4.059047 3.642744 2.644891 22 C 3.100367 4.137610 4.645962 4.582736 3.860396 23 C 4.748864 5.594368 6.315840 6.620385 6.126064 24 C 4.818040 5.539009 5.952702 6.136299 5.728103 25 C 6.054279 6.589477 6.809271 7.017298 6.771106 26 C 7.169442 7.705090 8.034712 8.338888 8.098533 27 C 8.358062 8.781941 8.976279 9.282901 9.144493 28 C 8.590057 8.895870 8.862512 9.090434 9.059058 29 C 7.693851 7.958984 7.776797 7.902347 7.901652 30 C 6.385659 6.755721 6.674064 6.776199 6.670625 31 C 9.946646 10.176179 10.057252 10.289169 10.331905 32 H 5.571641 6.224327 6.926068 6.563655 5.725625 33 H 5.521566 6.133487 6.029421 4.941123 3.929306 34 H 1.082038 2.111833 3.397737 3.856981 3.429581 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478726 4.387718 4.375358 3.699581 2.711159 37 H 5.577782 6.368252 7.177158 7.587425 7.136481 38 H 7.268675 7.894757 8.405314 8.762421 8.441840 39 H 9.242488 9.676314 9.941815 10.298891 10.152365 40 H 8.154015 8.316033 7.947208 7.997412 8.091933 41 H 5.794699 6.125579 5.889305 5.866584 5.780908 42 H 4.305707 5.247928 5.271399 4.269420 2.964861 43 H 4.680009 5.878807 6.294716 5.551956 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093609 4.721437 3.029357 2.508523 1.400482 27 C 7.279006 5.973963 4.410655 3.779734 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490755 5.521082 4.950601 3.765181 2.421881 30 C 5.131195 4.136216 3.768391 2.486044 1.399935 31 C 8.828705 7.727474 6.621499 5.706019 4.230254 32 H 6.302773 7.324386 9.050046 9.460066 10.887568 33 H 5.009487 6.461462 8.796819 8.608594 9.784773 34 H 2.960622 3.076400 4.312604 4.685108 6.013793 35 H 4.893727 5.287770 6.708846 6.258254 6.923984 36 H 1.085133 2.128778 4.479196 3.910625 4.947736 37 H 4.931998 3.482963 1.080081 2.211013 2.943517 38 H 6.288630 4.840915 2.738266 2.738073 2.162428 39 H 8.220255 6.865737 5.072241 4.653622 3.404636 40 H 6.951539 6.156802 5.889981 4.632703 3.404676 41 H 4.481566 3.742411 4.034330 2.678142 2.147181 42 H 2.758271 4.153796 6.487362 6.216876 7.367794 43 H 3.078042 4.113088 6.091157 6.147147 7.433760 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918118 13.235187 13.610273 12.727630 11.354130 33 H 11.055604 12.180032 12.174874 11.039764 9.791897 34 H 6.984637 8.246232 8.652036 7.900005 6.573147 35 H 8.102903 8.923352 8.717304 7.641385 6.671298 36 H 6.251252 7.320116 7.320568 6.249435 4.962129 37 H 2.923499 4.253715 5.283554 5.303808 4.304206 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610085 9.730564 9.775276 8.706439 7.439666 43 H 8.502353 9.727592 10.008349 9.124613 7.809160 31 32 33 34 35 31 C 0.000000 32 H 15.019088 0.000000 33 H 13.463581 4.165985 0.000000 34 H 10.040018 5.510455 6.080535 0.000000 35 H 9.822188 7.950830 7.025806 4.190722 0.000000 36 H 8.638320 6.873440 4.873712 3.970076 5.143677 37 H 6.623478 9.745321 9.774919 5.015285 7.510493 38 H 4.583317 11.782591 11.261572 6.924073 8.544014 39 H 2.675138 14.051050 13.152249 9.050232 9.876251 40 H 2.676101 13.192902 11.226390 8.483364 7.734801 41 H 4.596811 10.721475 8.920117 6.136597 5.917662 42 H 11.083055 5.194896 2.573190 4.782275 6.256883 43 H 11.371411 4.811156 3.529800 4.757747 7.318236 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589663 2.280475 0.000000 39 H 8.309995 4.707679 2.454498 0.000000 40 H 6.579950 6.321476 4.956013 4.302101 0.000000 41 H 4.182924 4.775448 4.295504 4.955130 2.476303 42 H 2.492783 7.493908 8.823863 10.686082 8.984399 43 H 3.219974 6.969496 8.507367 10.579527 9.580683 41 42 43 41 H 0.000000 42 H 6.645257 0.000000 43 H 7.209443 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251301 0.0642733 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1513536139 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1172278238 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000003 -0.000008 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1914 1856. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2154 416. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001676 -0.000000316 0.000000206 2 9 0.000000034 -0.000002541 -0.000000153 3 9 -0.000001598 0.000001010 0.000000040 4 8 0.000001486 0.000000419 0.000000179 5 1 0.000001717 0.000000704 0.000000255 6 7 0.000000336 0.000001828 0.000000174 7 7 0.000001428 0.000001351 0.000000252 8 7 0.000000524 0.000001730 0.000000175 9 7 -0.000000059 0.000000168 0.000000205 10 7 -0.000001787 -0.000001395 -0.000000262 11 6 0.000001259 0.000001440 0.000000162 12 6 0.000000017 0.000002120 0.000000182 13 6 0.000000503 0.000001867 0.000000120 14 6 0.000000789 0.000000951 0.000000030 15 6 -0.000000126 0.000000154 -0.000000050 16 6 0.000000137 -0.000001027 -0.000000056 17 6 -0.000000903 -0.000001654 -0.000000255 18 6 -0.000001363 -0.000001444 -0.000000239 19 6 -0.000001628 -0.000000777 -0.000000142 20 6 -0.000001184 0.000000557 -0.000000257 21 6 -0.000000039 0.000000703 0.000000108 22 6 0.000000530 -0.000000054 -0.000000085 23 6 0.000001475 -0.000000605 0.000000077 24 6 0.000000434 -0.000000627 0.000000025 25 6 0.000000039 -0.000000652 -0.000000063 26 6 0.000000597 -0.000000975 -0.000000035 27 6 0.000000122 -0.000001240 -0.000000095 28 6 -0.000000920 -0.000001039 -0.000000127 29 6 -0.000001456 -0.000000684 -0.000000239 30 6 -0.000001003 -0.000000519 -0.000000133 31 6 -0.000001388 -0.000001245 -0.000000190 32 1 0.000001749 0.000001055 0.000000230 33 1 -0.000000658 0.000002535 0.000000117 34 1 0.000000895 -0.000001217 0.000000008 35 1 -0.000002085 -0.000002027 -0.000000308 36 1 -0.000000517 0.000001199 0.000000033 37 1 0.000002043 -0.000001027 0.000000071 38 1 0.000001402 -0.000001068 0.000000062 39 1 0.000000565 -0.000001435 -0.000000039 40 1 -0.000002283 -0.000000583 -0.000000255 41 1 -0.000001435 -0.000000248 -0.000000144 42 1 -0.000000290 0.000002207 0.000000142 43 1 0.000000965 0.000002403 0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002541 RMS 0.000001014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000060 Search for a local minimum. Step number 194 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= -1.68D-11 DEPred=-2.59D-11 R= 6.49D-01 Trust test= 6.49D-01 RLast= 7.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-4.95677504D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846775D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56015 -0.00000 0.00000 0.00000 0.00000 2.56015 R8 2.49946 0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 -0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79507 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54456 0.00000 0.00000 0.00000 0.00000 2.54456 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79148 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 -0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 -0.00000 0.00000 0.00000 0.00000 1.86584 A3 1.79405 0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 -0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94977 -0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 -0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 0.00000 0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 -0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 -0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 0.00000 0.00000 -0.00000 -0.00000 1.90511 A18 1.96091 0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 0.00000 0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00703 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 -0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 -0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 0.00000 0.00000 -0.00000 -0.00000 2.11061 A26 2.02757 0.00000 0.00000 -0.00000 -0.00000 2.02757 A27 2.16568 -0.00000 0.00000 0.00000 0.00000 2.16568 A28 1.94970 0.00000 0.00000 -0.00000 -0.00000 1.94970 A29 2.07594 -0.00000 0.00000 -0.00000 -0.00000 2.07593 A30 2.09361 -0.00000 0.00000 0.00000 0.00000 2.09361 A31 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A32 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A33 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A34 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A35 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A36 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A37 2.03575 0.00000 0.00000 -0.00000 -0.00000 2.03575 A38 2.06335 -0.00000 0.00000 -0.00000 -0.00000 2.06335 A39 2.16898 -0.00000 0.00000 0.00000 0.00000 2.16898 A40 2.12818 0.00000 0.00000 0.00000 0.00000 2.12818 A41 2.06145 -0.00000 0.00000 0.00000 0.00000 2.06145 A42 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A43 2.10084 0.00000 0.00000 -0.00000 -0.00000 2.10084 A44 2.19278 -0.00000 0.00000 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0.00000 -0.22674 D60 -2.56738 0.00000 0.00000 0.00000 0.00000 -2.56738 D61 2.28238 0.00000 0.00000 -0.00000 -0.00000 2.28238 D62 -0.05827 0.00000 0.00000 0.00000 0.00000 -0.05827 D63 3.13135 0.00000 0.00000 0.00000 0.00000 3.13135 D64 -0.20465 0.00000 0.00000 0.00000 0.00000 -0.20465 D65 -0.02725 -0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 0.00000 0.00000 0.00000 0.00000 -2.84012 D68 0.47926 -0.00000 0.00000 -0.00000 -0.00000 0.47926 D69 0.49219 -0.00000 0.00000 -0.00000 -0.00000 0.49219 D70 -2.47161 -0.00000 0.00000 -0.00000 -0.00000 -2.47161 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 0.00000 -0.00000 -0.00000 2.69418 D73 2.77576 0.00000 0.00000 -0.00000 -0.00000 2.77576 D74 -0.25339 -0.00000 0.00000 -0.00000 -0.00000 -0.25340 D75 -0.06644 0.00000 0.00000 0.00003 0.00003 -0.06641 D76 3.05895 0.00000 0.00000 0.00003 0.00003 3.05897 D77 1.26687 0.00000 0.00000 0.00003 0.00003 1.26690 D78 -1.89093 0.00000 0.00000 0.00003 0.00003 -1.89090 D79 -2.68230 0.00000 0.00000 0.00003 0.00003 -2.68227 D80 0.44309 0.00000 0.00000 0.00003 0.00003 0.44311 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D83 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12162 D84 0.00999 0.00000 0.00000 0.00000 0.00000 0.00999 D85 -2.95343 0.00000 0.00000 0.00003 0.00003 -2.95340 D86 0.18857 0.00000 0.00000 0.00003 0.00003 0.18860 D87 0.19856 0.00000 0.00000 0.00003 0.00003 0.19859 D88 -2.94263 0.00000 0.00000 0.00003 0.00003 -2.94260 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02164 0.00000 0.00000 0.00000 0.00000 0.02164 D91 0.00882 -0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12035 0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13578 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12459 0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.751098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702940 5.253399 7.300004 2 9 0 -1.095079 8.018817 3.886739 3 9 0 3.921167 9.708276 4.018119 4 8 0 3.114588 5.637896 4.848963 5 1 0 3.291224 5.419318 3.912273 6 7 0 5.238975 7.464268 0.932047 7 7 0 4.373452 6.037468 2.444547 8 7 0 4.968072 7.082775 3.068125 9 7 0 2.058806 7.509267 8.470579 10 7 0 -0.511794 9.399523 15.388641 11 6 0 4.559847 6.315729 1.166669 12 6 0 5.473085 7.920328 2.151317 13 6 0 4.956320 7.167490 4.518535 14 6 0 3.554954 6.926136 5.049143 15 6 0 2.442657 8.032175 4.944403 16 6 0 1.083263 7.559980 4.602681 17 6 0 0.139100 8.436413 4.210821 18 6 0 0.379471 9.856011 4.369527 19 6 0 1.668235 10.259586 4.336155 20 6 0 2.682326 9.397538 4.456985 21 6 0 3.103911 7.548819 6.300884 22 6 0 2.323050 6.880670 7.361973 23 6 0 1.047624 5.474315 8.868875 24 6 0 1.335580 6.724864 9.341059 25 6 0 0.939872 7.282831 10.648881 26 6 0 0.403907 6.470871 11.656260 27 6 0 0.026685 7.010266 12.875422 28 6 0 0.187836 8.381335 13.106322 29 6 0 0.728794 9.202124 12.110820 30 6 0 1.100441 8.651711 10.894243 31 6 0 -0.199078 8.944608 14.368604 32 1 0 4.193023 5.666424 0.385192 33 1 0 5.989596 8.831710 2.412190 34 1 0 0.852064 6.506229 4.686124 35 1 0 -0.453285 10.488442 4.671925 36 1 0 3.744925 8.323820 6.708300 37 1 0 0.485919 4.683628 9.344140 38 1 0 0.287573 5.404389 11.498619 39 1 0 -0.386067 6.374510 13.650279 40 1 0 0.854204 10.263567 12.291957 41 1 0 1.519862 9.281023 10.118576 42 1 0 5.344825 8.140547 4.805488 43 1 0 5.602131 6.386903 4.928598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208342 0.000000 3 F 5.961311 5.294739 0.000000 4 O 2.854503 4.931122 4.231887 0.000000 5 H 3.745250 5.098794 4.336264 0.977940 0.000000 6 N 7.611987 7.011274 4.036833 4.815691 4.105763 7 N 5.596593 5.992536 4.019393 2.743285 1.925498 8 N 5.649469 6.189354 2.981904 2.948637 2.508285 9 N 2.566287 5.587327 5.303624 4.211034 5.163806 10 N 9.355289 11.599151 12.207999 11.763728 12.728393 11 C 6.848961 6.502113 4.477505 4.013418 3.154568 12 C 6.916320 6.794274 3.014988 4.248447 3.757198 13 C 4.688794 6.143561 2.788826 2.416778 2.489217 14 C 3.360712 4.916090 2.989552 1.376066 1.905919 15 C 3.717208 3.692479 2.419361 2.488609 2.934685 16 C 3.602758 2.338435 3.607019 2.807374 3.151855 17 C 4.703214 1.342615 3.994846 4.134302 4.373543 18 C 5.614561 2.404718 3.562151 5.050072 5.326503 19 C 5.817861 3.585934 2.341109 4.869798 5.122691 20 C 5.120140 4.061384 1.350515 3.804656 4.061244 21 C 2.868783 4.866262 3.246872 2.399962 3.205515 22 C 1.742523 5.005620 4.661619 2.913114 3.869540 23 C 1.714526 5.990605 7.050781 4.523139 5.441017 24 C 2.542846 6.109994 6.627194 4.952302 5.916140 25 C 3.989467 7.099949 7.664067 6.408920 7.374513 26 C 4.706027 8.062788 9.010722 7.374342 8.331369 27 C 6.081258 9.114382 10.044803 8.708765 9.670904 28 C 6.767042 9.315472 9.914332 9.180213 10.145694 29 C 6.299631 8.506600 8.714313 8.433879 9.385726 30 C 4.982979 7.370616 7.506924 7.048779 7.999738 31 C 8.198037 10.560748 11.166564 10.608407 11.573450 32 H 7.361095 6.764511 5.441380 4.592286 3.648917 33 H 7.420947 7.282013 2.761480 4.940039 4.601725 34 H 3.020917 2.591969 4.485391 2.428896 2.780238 35 H 6.241937 2.669731 4.491320 6.024024 6.347790 36 H 3.734609 5.610692 3.030652 3.326958 4.057061 37 H 2.446277 6.588343 8.087924 5.294067 6.157610 38 H 4.433332 8.166252 9.363991 7.229416 8.159338 39 H 6.778409 9.926387 11.065477 9.500544 10.452924 40 H 7.123323 8.915508 8.841437 9.050101 9.981228 41 H 4.919311 6.875090 6.569961 6.601844 7.521216 42 H 5.274615 6.506250 2.259320 3.352479 3.524230 43 H 4.702350 6.971459 3.832248 2.599081 2.703596 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181990 6.620939 6.150791 0.000000 10 N 15.678318 14.237928 13.681789 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811968 15.410899 12 C 1.322655 2.200078 1.340549 7.194397 14.602518 13 C 3.609829 2.432717 1.452929 4.912336 12.370992 14 C 4.480623 2.871165 2.438415 3.779514 11.382500 15 C 4.923506 3.735787 3.286259 3.585344 10.939860 16 C 5.545508 4.219115 4.204085 3.989347 11.057353 17 C 6.140370 5.177296 5.143642 4.763445 11.238101 18 C 6.414942 5.851385 5.517222 5.014578 11.064520 19 C 5.670267 5.359352 4.752783 4.980990 11.298216 20 C 4.764365 4.266132 3.537187 4.479205 11.388744 21 C 5.778413 4.332119 3.760721 2.408606 9.954182 22 C 7.084288 5.394090 5.047188 1.301525 8.877407 23 C 9.193507 7.256050 7.183714 2.306981 7.768294 24 C 9.300252 7.567236 7.257602 1.376982 6.865846 25 C 10.626950 8.980618 8.586867 2.459327 5.390087 26 C 11.805653 10.039959 9.744849 3.737047 4.831788 27 C 13.039106 11.342128 10.982059 4.876593 3.509241 28 C 13.212418 11.691302 11.193851 5.074559 2.595220 29 C 12.178951 10.804417 10.209478 4.229191 3.510289 30 C 10.852780 9.431025 8.869512 2.845662 4.833025 31 C 14.570686 13.097428 12.564501 6.476492 1.159833 32 H 2.150652 2.100278 3.131275 8.562968 16.160903 33 H 2.150385 3.228120 2.128975 7.341937 14.525107 34 H 5.852856 4.200545 4.460028 4.096878 11.170278 35 H 7.452123 6.933236 6.600140 5.442045 10.772055 36 H 6.027944 4.878733 4.035734 2.571405 9.727544 37 H 10.054193 8.034312 8.076754 3.349824 7.731176 38 H 11.849553 9.953462 9.787608 4.091064 5.633148 39 H 13.949268 12.179287 11.880674 5.839039 3.491191 40 H 12.494392 11.279029 10.588693 4.862115 3.493132 41 H 10.075947 8.806494 8.150540 2.479007 5.649359 42 H 3.933459 3.307651 2.068635 4.962794 12.160927 43 H 4.155119 2.793254 2.085096 5.134246 12.484729 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056601 3.614559 1.517768 0.000000 15 C 4.658321 4.122782 2.692126 1.572100 0.000000 16 C 5.043905 5.040791 3.893803 2.590433 1.479085 17 C 5.771236 5.741018 4.991037 3.827764 2.451106 18 C 6.345663 5.883215 5.310169 4.373756 2.813111 19 C 5.827613 4.972175 4.517280 3.896145 2.435375 20 C 4.883525 3.909807 3.185585 2.686998 1.469433 21 C 5.477265 4.792694 2.598769 1.469024 1.584592 22 C 6.610916 6.176936 3.886066 2.620847 2.680469 23 C 8.506919 8.407929 6.088530 4.794251 4.887765 24 C 8.796815 8.380959 6.046686 4.835978 4.718609 25 C 10.195679 9.652203 7.329823 6.190554 5.946508 26 C 11.283946 10.869289 8.494519 7.334192 7.186320 27 C 12.574850 12.062252 9.703792 8.585244 8.353579 28 C 12.881636 12.172039 9.897573 8.852866 8.474849 29 C 11.949172 11.105990 8.924938 7.939433 7.460808 30 C 10.585368 9.802739 7.597392 6.570194 6.130740 31 C 14.277586 13.508689 11.258780 10.247895 9.829897 32 H 1.080213 3.136532 4.463221 4.873032 5.426505 33 H 3.150503 1.079563 2.876452 4.063522 4.430817 34 H 5.115712 5.456992 4.160561 2.759298 2.219280 35 H 7.404718 6.933291 6.349494 5.375714 3.807095 36 H 5.950311 4.890341 2.756745 2.177708 2.211853 37 H 9.280715 9.331921 7.031395 5.735401 5.865090 38 H 11.217489 10.981418 8.580635 7.388318 7.382912 39 H 13.427809 12.997898 10.609367 9.477103 9.302785 40 H 12.372924 11.386721 9.318752 8.419671 7.841482 41 H 9.908134 8.997593 6.901936 5.948634 5.402151 42 H 4.145740 2.666378 1.086333 2.176649 2.907512 43 H 3.904297 3.175112 1.092950 2.120433 3.562225 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639514 3.734473 4.059045 3.642743 2.644892 22 C 3.100359 4.137600 4.645954 4.582732 3.860396 23 C 4.748861 5.594364 6.315839 6.620387 6.126067 24 C 4.818019 5.538981 5.952676 6.136284 5.728096 25 C 6.054247 6.589432 6.809229 7.017272 6.771094 26 C 7.169425 7.705066 8.034690 8.338875 8.098526 27 C 8.358037 8.781905 8.976245 9.282879 9.144483 28 C 8.590013 8.895806 8.862448 9.090393 9.059039 29 C 7.693792 7.958897 7.776710 7.902291 7.901624 30 C 6.385603 6.755639 6.673983 6.776147 6.670600 31 C 9.946600 10.176109 10.057182 10.289124 10.331884 32 H 5.571658 6.224352 6.926091 6.563672 5.725636 33 H 5.521563 6.133484 6.029416 4.941116 3.929298 34 H 1.082038 2.111833 3.397737 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478725 4.387716 4.375356 3.699581 2.711163 37 H 5.577782 6.368253 7.177162 7.587430 7.136486 38 H 7.268676 7.894759 8.405316 8.762423 8.441841 39 H 9.242472 9.676292 9.941793 10.298878 10.152358 40 H 8.153944 8.315926 7.947098 7.997340 8.091898 41 H 5.794627 6.125474 5.889198 5.866514 5.780874 42 H 4.305706 5.247927 5.271396 4.269416 2.964858 43 H 4.680011 5.878809 6.294716 5.551955 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367387 0.000000 25 C 4.864041 3.588688 2.539835 1.475911 0.000000 26 C 6.093607 4.721435 3.029358 2.508522 1.400482 27 C 7.279005 5.973961 4.410655 3.779733 2.421918 28 C 7.450541 6.309413 5.210179 4.270646 2.794867 29 C 6.490760 5.521083 4.950599 3.765181 2.421881 30 C 5.131200 4.136218 3.768389 2.486044 1.399935 31 C 8.828707 7.727474 6.621497 5.706019 4.230254 32 H 6.302776 7.324388 9.050045 9.460065 10.887565 33 H 5.009484 6.461460 8.796816 8.608594 9.784775 34 H 2.960618 3.076390 4.312598 4.685084 6.013759 35 H 4.893723 5.287761 6.708844 6.258224 6.923932 36 H 1.085133 2.128779 4.479196 3.910630 4.947744 37 H 4.931998 3.482963 1.080081 2.211012 2.943515 38 H 6.288624 4.840911 2.738270 2.738072 2.162428 39 H 8.220253 6.865734 5.072243 4.653621 3.404636 40 H 6.951546 6.156805 5.889977 4.632703 3.404676 41 H 4.481575 3.742415 4.034327 2.678142 2.147181 42 H 2.758269 4.153797 6.487361 6.216881 7.367804 43 H 3.078039 4.113088 6.091152 6.147153 7.433774 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425246 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435387 2.454557 3.720984 32 H 11.918117 13.235185 13.610269 12.727624 11.354125 33 H 11.055601 12.180032 12.174880 11.039777 9.791908 34 H 6.984618 8.246206 8.651992 7.899947 6.573091 35 H 8.102876 8.923309 8.717224 7.641275 6.671198 36 H 6.251251 7.320118 7.320580 6.249456 4.962150 37 H 2.923502 4.253715 5.283550 5.303802 4.304200 38 H 1.084329 2.131312 3.384799 3.871985 3.401636 39 H 2.146964 1.083953 2.156989 3.407089 3.871833 40 H 3.871876 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145007 1.083332 42 H 8.610085 9.730570 9.775294 8.706468 7.439693 43 H 8.502354 9.727600 10.008373 9.124649 7.809193 31 32 33 34 35 31 C 0.000000 32 H 15.019083 0.000000 33 H 13.463590 4.165985 0.000000 34 H 10.039971 5.510471 6.080533 0.000000 35 H 9.822099 7.950856 7.025801 4.190723 0.000000 36 H 8.638333 6.873444 4.873710 3.970073 5.143673 37 H 6.623474 9.745320 9.774915 5.015282 7.510497 38 H 4.583317 11.782591 11.261562 6.924073 8.544017 39 H 2.675138 14.051049 13.152245 9.050215 9.876224 40 H 2.676101 13.192895 11.226409 8.483294 7.734661 41 H 4.596811 10.721468 8.920133 6.136527 5.917531 42 H 11.083076 5.194896 2.573190 4.782275 6.256879 43 H 11.371438 4.811154 3.529804 4.757749 7.318235 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589653 2.280486 0.000000 39 H 8.309993 4.707682 2.454499 0.000000 40 H 6.579978 6.321469 4.956013 4.302101 0.000000 41 H 4.182957 4.775441 4.295504 4.955130 2.476303 42 H 2.492782 7.493906 8.823852 10.686082 8.984437 43 H 3.219969 6.969490 8.507352 10.579527 9.580730 41 42 43 41 H 0.000000 42 H 6.645294 0.000000 43 H 7.209489 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251312 0.0642735 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1519794707 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1178536655 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000008 0.000013 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1981 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 2253 2162. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001712 -0.000000235 0.000000051 2 9 -0.000000267 -0.000002626 -0.000000238 3 9 -0.000001393 0.000001102 -0.000000059 4 8 0.000001469 0.000000482 0.000000310 5 1 0.000001736 0.000000689 0.000000108 6 7 0.000000330 0.000001815 0.000000221 7 7 0.000001385 0.000001314 0.000000234 8 7 0.000000524 0.000001807 0.000000111 9 7 0.000000124 -0.000000089 -0.000000003 10 7 -0.000001732 -0.000001418 -0.000000279 11 6 0.000001249 0.000001403 0.000000081 12 6 0.000000110 0.000002139 0.000000251 13 6 0.000000363 0.000001802 0.000000236 14 6 0.000000959 0.000001414 0.000000139 15 6 -0.000000542 -0.000000477 -0.000000005 16 6 0.000000178 -0.000000942 -0.000000069 17 6 -0.000000185 -0.000001495 -0.000000111 18 6 -0.000001676 -0.000001632 -0.000000259 19 6 -0.000002123 -0.000000348 -0.000000265 20 6 -0.000000832 0.000000167 0.000000056 21 6 -0.000000246 0.000000610 0.000000105 22 6 0.000000571 0.000000178 0.000000074 23 6 0.000001338 -0.000000755 0.000000109 24 6 0.000000601 -0.000000275 -0.000000061 25 6 0.000000001 -0.000000661 -0.000000041 26 6 0.000000531 -0.000000982 0.000000057 27 6 0.000000095 -0.000001154 -0.000000116 28 6 -0.000000886 -0.000001001 -0.000000137 29 6 -0.000001441 -0.000000791 -0.000000127 30 6 -0.000000981 -0.000000441 -0.000000124 31 6 -0.000001417 -0.000001265 -0.000000260 32 1 0.000001763 0.000001058 0.000000232 33 1 -0.000000679 0.000002482 0.000000082 34 1 0.000000930 -0.000001002 -0.000000011 35 1 -0.000001941 -0.000002080 -0.000000350 36 1 -0.000000567 0.000001163 -0.000000032 37 1 0.000001979 -0.000001121 0.000000121 38 1 0.000001323 -0.000001088 0.000000017 39 1 0.000000503 -0.000001429 -0.000000068 40 1 -0.000002196 -0.000000612 -0.000000235 41 1 -0.000001372 -0.000000277 -0.000000123 42 1 -0.000000293 0.000002172 0.000000134 43 1 0.000000992 0.000002401 0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002626 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000074 Search for a local minimum. Step number 195 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -1.09D-11 DEPred=-1.75D-11 R= 6.23D-01 Trust test= 6.23D-01 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-1.24203473D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.32621 0.67379 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 -0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 -0.00000 0.00000 2.53717 R4 2.55210 0.00000 -0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56015 -0.00000 -0.00000 -0.00000 -0.00000 2.56015 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 0.00000 -0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 -0.00000 -0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 -0.00000 0.00000 2.74564 R13 2.45953 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-0.00000 0.02164 D91 0.00882 0.00000 -0.00000 0.00000 -0.00000 0.00882 D92 -3.12035 -0.00000 -0.00000 0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 0.00000 -0.00000 0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 -0.00000 0.00000 -0.00685 D96 3.13578 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 -0.00000 0.00000 3.12459 D100 -0.01075 0.00000 0.00000 -0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 -0.00000 0.00000 -3.13955 D103 3.13403 0.00000 0.00000 -0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 -0.00000 0.00000 -0.00419 D105 0.00326 0.00000 -0.00000 0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 -0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.644567D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702913 5.253411 7.299996 2 9 0 -1.095079 8.018786 3.886697 3 9 0 3.921154 9.708280 4.018118 4 8 0 3.114594 5.637898 4.848971 5 1 0 3.291232 5.419319 3.912281 6 7 0 5.238990 7.464271 0.932059 7 7 0 4.373461 6.037474 2.444557 8 7 0 4.968077 7.082783 3.068136 9 7 0 2.058799 7.509271 8.470580 10 7 0 -0.511753 9.399514 15.388663 11 6 0 4.559862 6.315732 1.166679 12 6 0 5.473094 7.920335 2.151328 13 6 0 4.956318 7.167501 4.518545 14 6 0 3.554951 6.926142 5.049146 15 6 0 2.442646 8.032172 4.944394 16 6 0 1.083259 7.559967 4.602662 17 6 0 0.139094 8.436392 4.210789 18 6 0 0.379454 9.855993 4.369493 19 6 0 1.668215 10.259576 4.336131 20 6 0 2.682311 9.397535 4.456974 21 6 0 3.103895 7.548828 6.300882 22 6 0 2.323035 6.880677 7.361970 23 6 0 1.047603 5.474325 8.868870 24 6 0 1.335570 6.724869 9.341059 25 6 0 0.939871 7.282833 10.648886 26 6 0 0.403884 6.470876 11.656255 27 6 0 0.026672 7.010269 12.875421 28 6 0 0.187857 8.381331 13.106336 29 6 0 0.728837 9.202117 12.110844 30 6 0 1.100473 8.651707 10.894261 31 6 0 -0.199046 8.944601 14.368623 32 1 0 4.193043 5.666426 0.385202 33 1 0 5.989604 8.831717 2.412203 34 1 0 0.852066 6.506215 4.686105 35 1 0 -0.453309 10.488419 4.671880 36 1 0 3.744901 8.323835 6.708298 37 1 0 0.485894 4.683639 9.344133 38 1 0 0.287522 5.404399 11.498603 39 1 0 -0.386099 6.374515 13.650271 40 1 0 0.854273 10.263554 12.291991 41 1 0 1.519911 9.281017 10.118602 42 1 0 5.344818 8.140561 4.805498 43 1 0 5.602131 6.386918 4.928613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208327 0.000000 3 F 5.961306 5.294738 0.000000 4 O 2.854505 4.931120 4.231887 0.000000 5 H 3.745250 5.098785 4.336264 0.977940 0.000000 6 N 7.611989 7.011263 4.036834 4.815693 4.105766 7 N 5.596595 5.992520 4.019390 2.743285 1.925499 8 N 5.649472 6.189346 2.981903 2.948638 2.508287 9 N 2.566286 5.587355 5.303624 4.211033 5.163805 10 N 9.355290 11.599220 12.208002 11.763726 12.728393 11 C 6.848961 6.502096 4.477503 4.013419 3.154570 12 C 6.916323 6.794269 3.014991 4.248449 3.757200 13 C 4.688800 6.143559 2.788826 2.416778 2.489218 14 C 3.360714 4.916090 2.989551 1.376066 1.905919 15 C 3.717200 3.692479 2.419361 2.488608 2.934681 16 C 3.602746 2.338435 3.607019 2.807372 3.151848 17 C 4.703200 1.342615 3.994846 4.134301 4.373535 18 C 5.614548 2.404717 3.562151 5.050071 5.326497 19 C 5.817850 3.585934 2.341109 4.869797 5.122686 20 C 5.120132 4.061384 1.350515 3.804656 4.061241 21 C 2.868783 4.866264 3.246869 2.399961 3.205514 22 C 1.742523 5.005629 4.661617 2.913114 3.869539 23 C 1.714526 5.990611 7.050778 4.523140 5.441018 24 C 2.542846 6.110020 6.627193 4.952302 5.916140 25 C 3.989467 7.099989 7.664067 6.408919 7.374512 26 C 4.706027 8.062813 9.010722 7.374342 8.331368 27 C 6.081258 9.114417 10.044804 8.708764 9.670903 28 C 6.767042 9.315531 9.914334 9.180212 10.145694 29 C 6.299631 8.506676 8.714316 8.433878 9.385727 30 C 4.982980 7.370685 7.506926 7.048778 7.999738 31 C 8.198037 10.560813 11.166567 10.608406 11.573450 32 H 7.361094 6.764488 5.441377 4.592287 3.648919 33 H 7.420951 7.282013 2.761487 4.940041 4.601728 34 H 3.020907 2.591968 4.485391 2.428895 2.780230 35 H 6.241922 2.669731 4.491320 6.024023 6.347783 36 H 3.734612 5.610694 3.030647 3.326957 4.057060 37 H 2.446277 6.588345 8.087921 5.294068 6.157610 38 H 4.433332 8.166255 9.363991 7.229417 8.159337 39 H 6.778409 9.926412 11.065477 9.500544 10.452923 40 H 7.123324 8.915600 8.841440 9.050100 9.981229 41 H 4.919312 6.875175 6.569964 6.601844 7.521217 42 H 5.274621 6.506250 2.259320 3.352478 3.524231 43 H 4.702361 6.971456 3.832248 2.599080 2.703596 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181989 6.620937 6.150788 0.000000 10 N 15.678317 14.237925 13.681782 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410900 12 C 1.322655 2.200078 1.340549 7.194396 14.602514 13 C 3.609829 2.432717 1.452929 4.912332 12.370980 14 C 4.480623 2.871163 2.438414 3.779513 11.382498 15 C 4.923503 3.735780 3.286257 3.585353 10.939875 16 C 5.545502 4.219103 4.204080 3.989366 11.057388 17 C 6.140361 5.177282 5.143636 4.763470 11.238152 18 C 6.414934 5.851372 5.517217 5.014601 11.064571 19 C 5.670262 5.359343 4.752780 4.981005 11.298249 20 C 4.764362 4.266125 3.537185 4.479213 11.388761 21 C 5.778412 4.332116 3.760721 2.408606 9.954181 22 C 7.084288 5.394089 5.047188 1.301525 8.877407 23 C 9.193508 7.256050 7.183715 2.306980 7.768295 24 C 9.300253 7.567235 7.257601 1.376982 6.865846 25 C 10.626951 8.980617 8.586864 2.459327 5.390087 26 C 11.805655 10.039959 9.744849 3.737049 4.831788 27 C 13.039107 11.342127 10.982058 4.876594 3.509242 28 C 13.212418 11.691300 11.193846 5.074559 2.595220 29 C 12.178950 10.804414 10.209471 4.229190 3.510289 30 C 10.852779 9.431022 8.869505 2.845660 4.833025 31 C 14.570685 13.097426 12.564495 6.476491 1.159833 32 H 2.150652 2.100278 3.131275 8.562968 16.160906 33 H 2.150385 3.228120 2.128975 7.341936 14.525101 34 H 5.852849 4.200534 4.460023 4.096899 11.170314 35 H 7.452114 6.933224 6.600135 5.442071 10.772119 36 H 6.027942 4.878732 4.035734 2.571399 9.727535 37 H 10.054195 8.034313 8.076756 3.349824 7.731178 38 H 11.849556 9.953463 9.787612 4.091067 5.633148 39 H 13.949269 12.179287 11.880674 5.839040 3.491191 40 H 12.494391 11.279025 10.588682 4.862113 3.493132 41 H 10.075946 8.806491 8.150530 2.479003 5.649358 42 H 3.933459 3.307650 2.068635 4.962789 12.160912 43 H 4.155118 2.793256 2.085096 5.134239 12.484709 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056600 3.614560 1.517768 0.000000 15 C 4.658315 4.122783 2.692127 1.572100 0.000000 16 C 5.043894 5.040789 3.893801 2.590433 1.479085 17 C 5.771221 5.741015 4.991036 3.827764 2.451106 18 C 6.345650 5.883213 5.310168 4.373755 2.813111 19 C 5.827602 4.972174 4.517280 3.896145 2.435376 20 C 4.883518 3.909808 3.185585 2.686997 1.469433 21 C 5.477263 4.792695 2.598770 1.469024 1.584592 22 C 6.610915 6.176937 3.886066 2.620847 2.680471 23 C 8.506920 8.407931 6.088532 4.794252 4.887764 24 C 8.796815 8.380959 6.046683 4.835978 4.718615 25 C 10.195679 9.652202 7.329817 6.190554 5.946518 26 C 11.283946 10.869290 8.494518 7.334192 7.186326 27 C 12.574850 12.062252 9.703788 8.585244 8.353587 28 C 12.881636 12.172036 9.897563 8.852864 8.474862 29 C 11.949172 11.105985 8.924923 7.939430 7.460826 30 C 10.585368 9.802735 7.597379 6.570191 6.130757 31 C 14.277587 13.508686 11.258769 10.247893 9.829911 32 H 1.080213 3.136532 4.463221 4.873030 5.426497 33 H 3.150503 1.079563 2.876452 4.063523 4.430821 34 H 5.115702 5.456989 4.160560 2.759298 2.219280 35 H 7.404704 6.933289 6.349494 5.375714 3.807095 36 H 5.950309 4.890341 2.756747 2.177708 2.211852 37 H 9.280716 9.331924 7.031397 5.735402 5.865088 38 H 11.217490 10.981422 8.580640 7.388321 7.382913 39 H 13.427809 12.997899 10.609366 9.477104 9.302791 40 H 12.372925 11.386713 9.318733 8.419666 7.841504 41 H 9.908135 8.997586 6.901918 5.948630 5.402173 42 H 4.145740 2.666378 1.086333 2.176649 2.907514 43 H 3.904298 3.175111 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639516 3.734474 4.059046 3.642743 2.644891 22 C 3.100365 4.137607 4.645959 4.582734 3.860396 23 C 4.748864 5.594367 6.315840 6.620386 6.126065 24 C 4.818035 5.539001 5.952694 6.136295 5.728101 25 C 6.054270 6.589464 6.809258 7.017290 6.771103 26 C 7.169439 7.705085 8.034707 8.338885 8.098532 27 C 8.358056 8.781931 8.976270 9.282895 9.144491 28 C 8.590045 8.895851 8.862492 9.090422 9.059053 29 C 7.693833 7.958957 7.776769 7.902329 7.901644 30 C 6.385642 6.755695 6.674038 6.776183 6.670618 31 C 9.946633 10.176158 10.057231 10.289155 10.331900 32 H 5.571644 6.224334 6.926074 6.563659 5.725628 33 H 5.521565 6.133486 6.029420 4.941121 3.929304 34 H 1.082038 2.111833 3.397737 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478726 4.387717 4.375357 3.699580 2.711160 37 H 5.577782 6.368253 7.177159 7.587426 7.136483 38 H 7.268678 7.894761 8.405317 8.762423 8.441842 39 H 9.242485 9.676310 9.941811 10.298889 10.152364 40 H 8.153993 8.315998 7.947172 7.997389 8.091922 41 H 5.794676 6.125544 5.889269 5.866561 5.780898 42 H 4.305707 5.247928 5.271399 4.269419 2.964860 43 H 4.680010 5.878808 6.294716 5.551955 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093608 4.721436 3.029357 2.508522 1.400482 27 C 7.279005 5.973962 4.410655 3.779733 2.421918 28 C 7.450540 6.309413 5.210179 4.270647 2.794868 29 C 6.490757 5.521082 4.950600 3.765181 2.421881 30 C 5.131196 4.136216 3.768390 2.486044 1.399935 31 C 8.828706 7.727474 6.621498 5.706019 4.230254 32 H 6.302773 7.324386 9.050045 9.460065 10.887567 33 H 5.009486 6.461461 8.796818 8.608594 9.784773 34 H 2.960621 3.076398 4.312604 4.685102 6.013784 35 H 4.893725 5.287766 6.708845 6.258245 6.923968 36 H 1.085133 2.128778 4.479196 3.910627 4.947738 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288627 4.840913 2.738268 2.738073 2.162428 39 H 8.220254 6.865736 5.072242 4.653622 3.404636 40 H 6.951541 6.156803 5.889979 4.632703 3.404676 41 H 4.481570 3.742413 4.034329 2.678142 2.147181 42 H 2.758271 4.153797 6.487362 6.216878 7.367797 43 H 3.078042 4.113088 6.091155 6.147149 7.433764 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435387 2.454556 3.720984 32 H 11.918117 13.235186 13.610271 12.727628 11.354128 33 H 11.055602 12.180032 12.174876 11.039769 9.791901 34 H 6.984633 8.246226 8.652024 7.899988 6.573131 35 H 8.102896 8.923340 8.717279 7.641349 6.671265 36 H 6.251251 7.320116 7.320572 6.249442 4.962136 37 H 2.923500 4.253715 5.283552 5.303806 4.304204 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610084 9.730565 9.775282 8.706449 7.439676 43 H 8.502352 9.727594 10.008357 9.124625 7.809171 31 32 33 34 35 31 C 0.000000 32 H 15.019086 0.000000 33 H 13.463585 4.165985 0.000000 34 H 10.040005 5.510458 6.080534 0.000000 35 H 9.822160 7.950837 7.025805 4.190723 0.000000 36 H 8.638324 6.873441 4.873712 3.970075 5.143674 37 H 6.623477 9.745320 9.774918 5.015285 7.510494 38 H 4.583317 11.782590 11.261568 6.924076 8.544017 39 H 2.675138 14.051049 13.152247 9.050230 9.876245 40 H 2.676101 13.192900 11.226397 8.483343 7.734754 41 H 4.596811 10.721472 8.920124 6.136575 5.917617 42 H 11.083062 5.194896 2.573190 4.782276 6.256882 43 H 11.371420 4.811156 3.529802 4.757747 7.318236 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589659 2.280480 0.000000 39 H 8.309994 4.707681 2.454499 0.000000 40 H 6.579960 6.321474 4.956013 4.302101 0.000000 41 H 4.182935 4.775445 4.295504 4.955130 2.476303 42 H 2.492784 7.493907 8.823858 10.686081 8.984413 43 H 3.219973 6.969494 8.507360 10.579526 9.580699 41 42 43 41 H 0.000000 42 H 6.645271 0.000000 43 H 7.209459 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251305 0.0642734 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1515417931 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1174159970 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000003 -0.000008 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2184 406. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1955 1832. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001775 -0.000000255 0.000000151 2 9 -0.000000170 -0.000002578 -0.000000179 3 9 -0.000001527 0.000001060 -0.000000027 4 8 0.000001504 0.000000500 0.000000218 5 1 0.000001727 0.000000661 0.000000179 6 7 0.000000336 0.000001846 0.000000181 7 7 0.000001418 0.000001349 0.000000214 8 7 0.000000576 0.000001751 0.000000151 9 7 -0.000000019 0.000000059 -0.000000049 10 7 -0.000001844 -0.000001344 -0.000000159 11 6 0.000001213 0.000001383 0.000000157 12 6 0.000000034 0.000002154 0.000000226 13 6 0.000000441 0.000001857 0.000000191 14 6 0.000000748 0.000001123 0.000000120 15 6 -0.000000300 -0.000000050 -0.000000070 16 6 0.000000182 -0.000000959 -0.000000068 17 6 -0.000000472 -0.000001643 -0.000000148 18 6 -0.000001578 -0.000001534 -0.000000225 19 6 -0.000001808 -0.000000476 -0.000000187 20 6 -0.000001022 0.000000215 -0.000000123 21 6 -0.000000081 0.000000637 0.000000093 22 6 0.000000554 0.000000100 0.000000004 23 6 0.000001423 -0.000000744 0.000000094 24 6 0.000000516 -0.000000449 0.000000006 25 6 0.000000042 -0.000000651 -0.000000046 26 6 0.000000593 -0.000001023 0.000000102 27 6 0.000000180 -0.000000972 -0.000000010 28 6 -0.000000978 -0.000000957 0.000000019 29 6 -0.000001616 -0.000000836 -0.000000050 30 6 -0.000001038 -0.000000399 -0.000000097 31 6 -0.000001217 -0.000001471 -0.000000692 32 1 0.000001749 0.000001063 0.000000230 33 1 -0.000000668 0.000002509 0.000000105 34 1 0.000000913 -0.000001077 0.000000004 35 1 -0.000002012 -0.000002060 -0.000000316 36 1 -0.000000545 0.000001145 0.000000007 37 1 0.000002001 -0.000001089 0.000000118 38 1 0.000001433 -0.000001107 0.000000052 39 1 0.000000604 -0.000001442 -0.000000079 40 1 -0.000002305 -0.000000622 -0.000000306 41 1 -0.000001450 -0.000000254 -0.000000175 42 1 -0.000000293 0.000002177 0.000000131 43 1 0.000000982 0.000002401 0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002578 RMS 0.000001017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000091 Search for a local minimum. Step number 196 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= 1.55D-11 DEPred=-3.64D-11 R=-4.24D-01 Trust test=-4.24D-01 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-2.05906931D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.45627 0.54373 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 -0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 0.00000 2.55210 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60039 0.00000 -0.00000 0.00000 -0.00000 2.60039 R7 2.56015 -0.00000 0.00000 -0.00000 0.00000 2.56015 R8 2.49946 0.00000 -0.00000 0.00000 0.00000 2.49946 R9 2.55993 0.00000 0.00000 -0.00000 0.00000 2.55993 R10 2.49640 0.00000 -0.00000 0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 0.00000 -0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 -0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 -0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 -0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 0.00000 -0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 -0.00000 0.00000 2.97084 R22 2.77605 0.00000 -0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 0.00000 -0.00000 -0.00000 2.79507 R24 2.77683 -0.00000 -0.00000 0.00000 -0.00000 2.77683 R25 2.99444 -0.00000 -0.00000 0.00000 0.00000 2.99444 R26 2.54456 0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 0.00000 0.00000 -0.00000 -0.00000 2.73732 R29 2.55281 -0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 -0.00000 0.00000 0.00000 2.52553 R32 2.79148 -0.00000 0.00000 -0.00000 0.00000 2.79148 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 0.00000 -0.00000 0.00000 0.00000 2.58399 R35 2.04106 0.00000 -0.00000 0.00000 0.00000 2.04106 R36 2.78907 0.00000 -0.00000 0.00000 0.00000 2.78907 R37 2.64653 0.00000 -0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 -0.00000 0.00000 -0.00000 2.64549 R39 2.61821 -0.00000 0.00000 -0.00000 0.00000 2.61821 R40 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 -0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 -0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 0.00000 -0.00000 0.00000 0.00000 1.55395 A2 1.86583 -0.00000 0.00000 -0.00000 0.00000 1.86584 A3 1.79405 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0.00000 0.00000 -0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.926209D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702928 5.253404 7.300001 2 9 0 -1.095078 8.018803 3.886719 3 9 0 3.921163 9.708277 4.018121 4 8 0 3.114591 5.637896 4.848967 5 1 0 3.291226 5.419319 3.912276 6 7 0 5.238981 7.464271 0.932052 7 7 0 4.373452 6.037473 2.444550 8 7 0 4.968074 7.082779 3.068130 9 7 0 2.058804 7.509268 8.470580 10 7 0 -0.511778 9.399520 15.388649 11 6 0 4.559850 6.315734 1.166672 12 6 0 5.473090 7.920331 2.151322 13 6 0 4.956319 7.167494 4.518539 14 6 0 3.554953 6.926138 5.049145 15 6 0 2.442653 8.032173 4.944399 16 6 0 1.083262 7.559974 4.602672 17 6 0 0.139099 8.436403 4.210806 18 6 0 0.379465 9.856002 4.369511 19 6 0 1.668227 10.259581 4.336145 20 6 0 2.682320 9.397536 4.456981 21 6 0 3.103904 7.548822 6.300883 22 6 0 2.323044 6.880672 7.361972 23 6 0 1.047615 5.474319 8.868873 24 6 0 1.335576 6.724866 9.341060 25 6 0 0.939872 7.282832 10.648884 26 6 0 0.403899 6.470873 11.656259 27 6 0 0.026680 7.010267 12.875422 28 6 0 0.187844 8.381334 13.106328 29 6 0 0.728811 9.202122 12.110830 30 6 0 1.100454 8.651710 10.894251 31 6 0 -0.199066 8.944606 14.368611 32 1 0 4.193026 5.666430 0.385195 33 1 0 5.989603 8.831711 2.412197 34 1 0 0.852065 6.506222 4.686115 35 1 0 -0.453295 10.488431 4.671904 36 1 0 3.744915 8.323826 6.708299 37 1 0 0.485908 4.683633 9.344137 38 1 0 0.287554 5.404393 11.498613 39 1 0 -0.386079 6.374512 13.650276 40 1 0 0.854231 10.263562 12.291970 41 1 0 1.519882 9.281021 10.118586 42 1 0 5.344823 8.140551 4.805493 43 1 0 5.602131 6.386908 4.928603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208335 0.000000 3 F 5.961308 5.294738 0.000000 4 O 2.854504 4.931120 4.231887 0.000000 5 H 3.745250 5.098787 4.336264 0.977940 0.000000 6 N 7.611989 7.011266 4.036833 4.815693 4.105766 7 N 5.596594 5.992524 4.019390 2.743285 1.925499 8 N 5.649471 6.189348 2.981903 2.948638 2.508286 9 N 2.566286 5.587341 5.303623 4.211033 5.163805 10 N 9.355289 11.599182 12.207998 11.763727 12.728393 11 C 6.848961 6.502100 4.477502 4.013419 3.154569 12 C 6.916322 6.794271 3.014990 4.248449 3.757200 13 C 4.688797 6.143560 2.788825 2.416778 2.489218 14 C 3.360713 4.916090 2.989551 1.376066 1.905919 15 C 3.717204 3.692479 2.419361 2.488608 2.934682 16 C 3.602753 2.338435 3.607019 2.807373 3.151849 17 C 4.703208 1.342615 3.994846 4.134301 4.373536 18 C 5.614555 2.404717 3.562151 5.050071 5.326498 19 C 5.817857 3.585934 2.341110 4.869798 5.122687 20 C 5.120136 4.061384 1.350515 3.804656 4.061241 21 C 2.868783 4.866263 3.246870 2.399961 3.205514 22 C 1.742523 5.005625 4.661617 2.913114 3.869539 23 C 1.714526 5.990609 7.050778 4.523140 5.441018 24 C 2.542846 6.110007 6.627192 4.952302 5.916140 25 C 3.989467 7.099968 7.664065 6.408920 7.374512 26 C 4.706027 8.062801 9.010721 7.374342 8.331368 27 C 6.081258 9.114399 10.044802 8.708765 9.670903 28 C 6.767042 9.315498 9.914331 9.180213 10.145694 29 C 6.299631 8.506633 8.714313 8.433878 9.385726 30 C 4.982980 7.370646 7.506923 7.048778 7.999738 31 C 8.198037 10.560777 11.166563 10.608406 11.573449 32 H 7.361095 6.764493 5.441377 4.592287 3.648919 33 H 7.420950 7.282015 2.761486 4.940040 4.601728 34 H 3.020913 2.591968 4.485391 2.428896 2.780232 35 H 6.241930 2.669731 4.491320 6.024023 6.347784 36 H 3.734610 5.610693 3.030648 3.326957 4.057061 37 H 2.446277 6.588345 8.087922 5.294067 6.157610 38 H 4.433332 8.166257 9.363990 7.229416 8.159337 39 H 6.778409 9.926400 11.065475 9.500544 10.452924 40 H 7.123323 8.915548 8.841436 9.050100 9.981228 41 H 4.919312 6.875127 6.569960 6.601844 7.521216 42 H 5.274618 6.506250 2.259320 3.352478 3.524231 43 H 4.702355 6.971457 3.832248 2.599080 2.703596 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181989 6.620937 6.150789 0.000000 10 N 15.678316 14.237926 13.681786 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410898 12 C 1.322655 2.200078 1.340549 7.194396 14.602516 13 C 3.609829 2.432717 1.452929 4.912334 12.370987 14 C 4.480623 2.871163 2.438414 3.779514 11.382499 15 C 4.923504 3.735781 3.286257 3.585348 10.939866 16 C 5.545503 4.219105 4.204081 3.989356 11.057368 17 C 6.140363 5.177284 5.143637 4.763457 11.238123 18 C 6.414936 5.851374 5.517218 5.014589 11.064542 19 C 5.670263 5.359344 4.752780 4.980997 11.298229 20 C 4.764363 4.266126 3.537185 4.479208 11.388750 21 C 5.778412 4.332117 3.760721 2.408606 9.954181 22 C 7.084288 5.394089 5.047188 1.301525 8.877407 23 C 9.193508 7.256050 7.183715 2.306981 7.768294 24 C 9.300252 7.567235 7.257602 1.376982 6.865845 25 C 10.626950 8.980617 8.586865 2.459327 5.390087 26 C 11.805654 10.039959 9.744849 3.737048 4.831788 27 C 13.039106 11.342127 10.982059 4.876594 3.509241 28 C 13.212417 11.691300 11.193849 5.074559 2.595220 29 C 12.178950 10.804415 10.209475 4.229191 3.510289 30 C 10.852779 9.431023 8.869509 2.845661 4.833025 31 C 14.570685 13.097426 12.564498 6.476492 1.159833 32 H 2.150652 2.100278 3.131275 8.562967 16.160903 33 H 2.150385 3.228120 2.128975 7.341937 14.525105 34 H 5.852852 4.200536 4.460025 4.096888 11.170294 35 H 7.452116 6.933226 6.600136 5.442058 10.772083 36 H 6.027943 4.878732 4.035734 2.571402 9.727540 37 H 10.054194 8.034313 8.076756 3.349824 7.731177 38 H 11.849555 9.953463 9.787610 4.091065 5.633147 39 H 13.949268 12.179287 11.880674 5.839039 3.491191 40 H 12.494390 11.279026 10.588688 4.862114 3.493132 41 H 10.075946 8.806492 8.150536 2.479006 5.649358 42 H 3.933459 3.307650 2.068635 4.962792 12.160920 43 H 4.155118 2.793255 2.085096 5.134244 12.484722 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056600 3.614560 1.517768 0.000000 15 C 4.658316 4.122783 2.692127 1.572100 0.000000 16 C 5.043897 5.040790 3.893802 2.590433 1.479085 17 C 5.771224 5.741016 4.991036 3.827764 2.451106 18 C 6.345652 5.883214 5.310168 4.373755 2.813111 19 C 5.827604 4.972175 4.517280 3.896145 2.435376 20 C 4.883519 3.909808 3.185585 2.686997 1.469433 21 C 5.477263 4.792694 2.598770 1.469024 1.584592 22 C 6.610915 6.176937 3.886066 2.620847 2.680470 23 C 8.506919 8.407931 6.088531 4.794252 4.887765 24 C 8.796814 8.380959 6.046685 4.835978 4.718611 25 C 10.195678 9.652203 7.329821 6.190554 5.946512 26 C 11.283946 10.869289 8.494519 7.334192 7.186323 27 C 12.574849 12.062252 9.703791 8.585244 8.353583 28 C 12.881635 12.172038 9.897569 8.852865 8.474854 29 C 11.949171 11.105988 8.924932 7.939432 7.460815 30 C 10.585367 9.802737 7.597387 6.570193 6.130747 31 C 14.277585 13.508688 11.258776 10.247894 9.829903 32 H 1.080213 3.136533 4.463221 4.873030 5.426498 33 H 3.150503 1.079563 2.876452 4.063523 4.430820 34 H 5.115705 5.456991 4.160560 2.759298 2.219280 35 H 7.404706 6.933290 6.349494 5.375714 3.807095 36 H 5.950309 4.890341 2.756747 2.177708 2.211852 37 H 9.280716 9.331923 7.031396 5.735402 5.865089 38 H 11.217489 10.981420 8.580637 7.388319 7.382913 39 H 13.427808 12.997898 10.609366 9.477104 9.302788 40 H 12.372923 11.386717 9.318744 8.419669 7.841491 41 H 9.908133 8.997590 6.901929 5.948632 5.402161 42 H 4.145740 2.666378 1.086333 2.176649 2.907514 43 H 3.904298 3.175111 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639515 3.734474 4.059045 3.642744 2.644891 22 C 3.100362 4.137604 4.645957 4.582733 3.860396 23 C 4.748863 5.594366 6.315840 6.620387 6.126066 24 C 4.818027 5.538991 5.952685 6.136289 5.728098 25 C 6.054258 6.589447 6.809242 7.017280 6.771097 26 C 7.169432 7.705076 8.034699 8.338879 8.098528 27 C 8.358046 8.781918 8.976257 9.282886 9.144486 28 C 8.590027 8.895826 8.862468 9.090405 9.059044 29 C 7.693810 7.958924 7.776735 7.902307 7.901632 30 C 6.385620 6.755664 6.674007 6.776162 6.670607 31 C 9.946614 10.176131 10.057203 10.289136 10.331889 32 H 5.571647 6.224337 6.926077 6.563661 5.725629 33 H 5.521565 6.133487 6.029420 4.941121 3.929303 34 H 1.082038 2.111833 3.397737 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478725 4.387716 4.375356 3.699580 2.711160 37 H 5.577783 6.368254 7.177161 7.587428 7.136484 38 H 7.268679 7.894762 8.405318 8.762424 8.441841 39 H 9.242479 9.676301 9.941802 10.298883 10.152360 40 H 8.153965 8.315957 7.947129 7.997360 8.091907 41 H 5.794648 6.125505 5.889229 5.866534 5.780883 42 H 4.305707 5.247928 5.271398 4.269419 2.964860 43 H 4.680010 5.878808 6.294716 5.551955 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864041 3.588689 2.539836 1.475911 0.000000 26 C 6.093607 4.721436 3.029358 2.508522 1.400482 27 C 7.279005 5.973962 4.410655 3.779733 2.421918 28 C 7.450541 6.309413 5.210179 4.270646 2.794868 29 C 6.490758 5.521083 4.950599 3.765181 2.421881 30 C 5.131198 4.136217 3.768389 2.486044 1.399935 31 C 8.828706 7.727474 6.621497 5.706019 4.230253 32 H 6.302774 7.324386 9.050045 9.460064 10.887565 33 H 5.009486 6.461461 8.796817 8.608595 9.784775 34 H 2.960620 3.076394 4.312601 4.685093 6.013771 35 H 4.893724 5.287764 6.708845 6.258234 6.923949 36 H 1.085133 2.128778 4.479196 3.910628 4.947741 37 H 4.931998 3.482963 1.080081 2.211013 2.943515 38 H 6.288625 4.840912 2.738269 2.738072 2.162428 39 H 8.220253 6.865735 5.072242 4.653622 3.404636 40 H 6.951544 6.156804 5.889978 4.632703 3.404676 41 H 4.481573 3.742414 4.034327 2.678142 2.147181 42 H 2.758270 4.153797 6.487361 6.216880 7.367801 43 H 3.078041 4.113089 6.091155 6.147152 7.433771 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918116 13.235185 13.610268 12.727624 11.354125 33 H 11.055602 12.180032 12.174879 11.039774 9.791905 34 H 6.984626 8.246216 8.652006 7.899965 6.573109 35 H 8.102886 8.923324 8.717249 7.641308 6.671228 36 H 6.251250 7.320117 7.320576 6.249450 4.962144 37 H 2.923501 4.253715 5.283551 5.303804 4.304202 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145007 1.083332 42 H 8.610085 9.730568 9.775289 8.706460 7.439686 43 H 8.502354 9.727598 10.008368 9.124640 7.809185 31 32 33 34 35 31 C 0.000000 32 H 15.019082 0.000000 33 H 13.463588 4.165985 0.000000 34 H 10.039986 5.510461 6.080534 0.000000 35 H 9.822126 7.950840 7.025805 4.190722 0.000000 36 H 8.638329 6.873442 4.873712 3.970074 5.143674 37 H 6.623475 9.745320 9.774918 5.015284 7.510496 38 H 4.583317 11.782591 11.261565 6.924076 8.544019 39 H 2.675138 14.051049 13.152246 9.050223 9.876235 40 H 2.676101 13.192895 11.226405 8.483315 7.734701 41 H 4.596811 10.721468 8.920130 6.136548 5.917568 42 H 11.083070 5.194896 2.573190 4.782275 6.256881 43 H 11.371432 4.811156 3.529802 4.757748 7.318236 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589655 2.280484 0.000000 39 H 8.309993 4.707682 2.454499 0.000000 40 H 6.579971 6.321471 4.956013 4.302101 0.000000 41 H 4.182948 4.775442 4.295504 4.955130 2.476303 42 H 2.492783 7.493907 8.823854 10.686081 8.984428 43 H 3.219973 6.969493 8.507356 10.579527 9.580719 41 42 43 41 H 0.000000 42 H 6.645285 0.000000 43 H 7.209478 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251309 0.0642735 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1518920627 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1177662578 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000001 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2289 1645. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2307. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2110 1847. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001697 -0.000000255 0.000000077 2 9 -0.000000225 -0.000002615 -0.000000242 3 9 -0.000001409 0.000001111 -0.000000024 4 8 0.000001500 0.000000489 0.000000252 5 1 0.000001740 0.000000678 0.000000170 6 7 0.000000374 0.000001811 0.000000238 7 7 0.000001364 0.000001301 0.000000211 8 7 0.000000568 0.000001806 0.000000189 9 7 0.000000049 -0.000000028 0.000000032 10 7 -0.000001749 -0.000001412 -0.000000262 11 6 0.000001262 0.000001421 0.000000115 12 6 0.000000022 0.000002152 0.000000128 13 6 0.000000415 0.000001830 0.000000220 14 6 0.000000796 0.000001164 0.000000118 15 6 -0.000000391 -0.000000172 0.000000018 16 6 0.000000150 -0.000000937 -0.000000071 17 6 -0.000000335 -0.000001601 -0.000000112 18 6 -0.000001564 -0.000001511 -0.000000254 19 6 -0.000001900 -0.000000534 -0.000000209 20 6 -0.000001080 0.000000237 -0.000000083 21 6 -0.000000096 0.000000639 0.000000040 22 6 0.000000542 0.000000135 0.000000060 23 6 0.000001377 -0.000000721 0.000000113 24 6 0.000000548 -0.000000381 -0.000000019 25 6 0.000000006 -0.000000678 -0.000000048 26 6 0.000000527 -0.000000996 0.000000016 27 6 0.000000092 -0.000001222 -0.000000123 28 6 -0.000000899 -0.000001005 -0.000000116 29 6 -0.000001410 -0.000000735 -0.000000202 30 6 -0.000000968 -0.000000452 -0.000000119 31 6 -0.000001410 -0.000001244 -0.000000214 32 1 0.000001762 0.000001057 0.000000242 33 1 -0.000000673 0.000002505 0.000000111 34 1 0.000000912 -0.000001085 -0.000000003 35 1 -0.000001998 -0.000002063 -0.000000346 36 1 -0.000000552 0.000001163 0.000000002 37 1 0.000002003 -0.000001073 0.000000106 38 1 0.000001344 -0.000001070 0.000000029 39 1 0.000000516 -0.000001432 -0.000000062 40 1 -0.000002213 -0.000000602 -0.000000237 41 1 -0.000001390 -0.000000274 -0.000000129 42 1 -0.000000285 0.000002196 0.000000131 43 1 0.000000982 0.000002404 0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002615 RMS 0.000001008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000046 Search for a local minimum. Step number 197 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= 1.32D-11 DEPred=-2.93D-11 R=-4.51D-01 Trust test=-4.51D-01 RLast= 3.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-6.22133805D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.61996 0.38004 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 -0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 -0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 -0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56015 -0.00000 -0.00000 -0.00000 -0.00000 2.56015 R8 2.49946 -0.00000 -0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 -0.00000 0.00000 0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 -0.00000 0.00000 0.00000 2.74564 R13 2.45953 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-0.00000 -0.00000 0.00000 -0.00000 0.02164 D91 0.00882 0.00000 -0.00000 0.00000 -0.00000 0.00882 D92 -3.12035 -0.00000 -0.00000 0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 0.00000 -0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 -0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 -0.00000 0.00000 -0.00685 D96 3.13578 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 0.00000 0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 -0.00000 0.00000 3.12459 D100 -0.01075 0.00000 0.00000 -0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 0.00000 0.00000 -0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 -0.00000 0.00000 -0.00419 D105 0.00326 0.00000 -0.00000 0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 -0.00000 0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 -0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 0.00000 -0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.274517D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702920 5.253407 7.299999 2 9 0 -1.095077 8.018797 3.886706 3 9 0 3.921161 9.708278 4.018122 4 8 0 3.114592 5.637897 4.848969 5 1 0 3.291228 5.419319 3.912278 6 7 0 5.238984 7.464272 0.932056 7 7 0 4.373455 6.037473 2.444553 8 7 0 4.968075 7.082780 3.068133 9 7 0 2.058802 7.509269 8.470580 10 7 0 -0.511767 9.399517 15.388655 11 6 0 4.559854 6.315734 1.166675 12 6 0 5.473092 7.920332 2.151325 13 6 0 4.956319 7.167496 4.518542 14 6 0 3.554952 6.926139 5.049146 15 6 0 2.442650 8.032172 4.944397 16 6 0 1.083261 7.559971 4.602666 17 6 0 0.139098 8.436399 4.210796 18 6 0 0.379461 9.855999 4.369501 19 6 0 1.668224 10.259579 4.336138 20 6 0 2.682317 9.397536 4.456979 21 6 0 3.103900 7.548824 6.300883 22 6 0 2.323040 6.880674 7.361971 23 6 0 1.047609 5.474322 8.868872 24 6 0 1.335573 6.724867 9.341059 25 6 0 0.939872 7.282832 10.648885 26 6 0 0.403895 6.470874 11.656259 27 6 0 0.026680 7.010267 12.875423 28 6 0 0.187850 8.381332 13.106332 29 6 0 0.728819 9.202120 12.110835 30 6 0 1.100459 8.651709 10.894255 31 6 0 -0.199057 8.944603 14.368616 32 1 0 4.193032 5.666430 0.385198 33 1 0 5.989604 8.831713 2.412200 34 1 0 0.852065 6.506220 4.686110 35 1 0 -0.453300 10.488427 4.671891 36 1 0 3.744908 8.323830 6.708298 37 1 0 0.485901 4.683636 9.344135 38 1 0 0.287545 5.404394 11.498611 39 1 0 -0.386082 6.374512 13.650276 40 1 0 0.854244 10.263560 12.291978 41 1 0 1.519889 9.281020 10.118591 42 1 0 5.344822 8.140554 4.805496 43 1 0 5.602131 6.386910 4.928608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208333 0.000000 3 F 5.961307 5.294739 0.000000 4 O 2.854504 4.931120 4.231887 0.000000 5 H 3.745250 5.098785 4.336264 0.977940 0.000000 6 N 7.611988 7.011261 4.036834 4.815693 4.105766 7 N 5.596594 5.992520 4.019390 2.743285 1.925499 8 N 5.649471 6.189346 2.981903 2.948638 2.508286 9 N 2.566286 5.587349 5.303622 4.211033 5.163805 10 N 9.355289 11.599201 12.207998 11.763726 12.728393 11 C 6.848961 6.502095 4.477503 4.013419 3.154569 12 C 6.916322 6.794268 3.014991 4.248449 3.757200 13 C 4.688799 6.143559 2.788825 2.416778 2.489218 14 C 3.360713 4.916090 2.989551 1.376066 1.905919 15 C 3.717203 3.692479 2.419361 2.488608 2.934681 16 C 3.602751 2.338435 3.607019 2.807372 3.151848 17 C 4.703206 1.342615 3.994846 4.134301 4.373535 18 C 5.614553 2.404717 3.562151 5.050071 5.326496 19 C 5.817854 3.585934 2.341109 4.869797 5.122687 20 C 5.120135 4.061384 1.350515 3.804655 4.061241 21 C 2.868783 4.866264 3.246868 2.399961 3.205514 22 C 1.742523 5.005628 4.661616 2.913114 3.869539 23 C 1.714526 5.990612 7.050777 4.523140 5.441017 24 C 2.542846 6.110015 6.627191 4.952301 5.916140 25 C 3.989467 7.099980 7.664065 6.408919 7.374512 26 C 4.706027 8.062811 9.010720 7.374342 8.331368 27 C 6.081258 9.114412 10.044801 8.708764 9.670903 28 C 6.767042 9.315516 9.914331 9.180213 10.145694 29 C 6.299631 8.506653 8.714313 8.433878 9.385726 30 C 4.982980 7.370664 7.506923 7.048778 7.999738 31 C 8.198037 10.560796 11.166563 10.608405 11.573449 32 H 7.361094 6.764487 5.441377 4.592287 3.648919 33 H 7.420950 7.282012 2.761486 4.940040 4.601728 34 H 3.020912 2.591968 4.485391 2.428895 2.780230 35 H 6.241928 2.669731 4.491320 6.024023 6.347783 36 H 3.734611 5.610694 3.030645 3.326957 4.057060 37 H 2.446277 6.588348 8.087920 5.294067 6.157610 38 H 4.433332 8.166262 9.363989 7.229416 8.159337 39 H 6.778409 9.926411 11.065475 9.500544 10.452923 40 H 7.123323 8.915571 8.841437 9.050100 9.981228 41 H 4.919312 6.875147 6.569960 6.601844 7.521216 42 H 5.274619 6.506250 2.259320 3.352478 3.524231 43 H 4.702357 6.971456 3.832248 2.599080 2.703596 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181989 6.620937 6.150789 0.000000 10 N 15.678316 14.237925 13.681784 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410898 12 C 1.322655 2.200078 1.340549 7.194396 14.602514 13 C 3.609829 2.432717 1.452929 4.912333 12.370984 14 C 4.480623 2.871163 2.438414 3.779513 11.382498 15 C 4.923502 3.735780 3.286257 3.585350 10.939870 16 C 5.545501 4.219103 4.204080 3.989362 11.057378 17 C 6.140359 5.177281 5.143635 4.763464 11.238138 18 C 6.414932 5.851372 5.517217 5.014596 11.064557 19 C 5.670260 5.359343 4.752779 4.981001 11.298239 20 C 4.764361 4.266125 3.537185 4.479210 11.388755 21 C 5.778412 4.332117 3.760721 2.408605 9.954181 22 C 7.084288 5.394089 5.047188 1.301525 8.877407 23 C 9.193507 7.256050 7.183715 2.306981 7.768294 24 C 9.300252 7.567235 7.257601 1.376982 6.865845 25 C 10.626950 8.980617 8.586865 2.459327 5.390087 26 C 11.805653 10.039958 9.744848 3.737048 4.831788 27 C 13.039105 11.342127 10.982058 4.876594 3.509241 28 C 13.212417 11.691300 11.193848 5.074559 2.595219 29 C 12.178950 10.804414 10.209474 4.229191 3.510289 30 C 10.852779 9.431023 8.869508 2.845661 4.833025 31 C 14.570684 13.097426 12.564496 6.476491 1.159833 32 H 2.150652 2.100278 3.131275 8.562967 16.160904 33 H 2.150385 3.228120 2.128975 7.341936 14.525103 34 H 5.852849 4.200534 4.460023 4.096894 11.170304 35 H 7.452112 6.933223 6.600135 5.442066 10.772103 36 H 6.027942 4.878732 4.035734 2.571400 9.727537 37 H 10.054194 8.034313 8.076756 3.349824 7.731177 38 H 11.849554 9.953462 9.787609 4.091066 5.633147 39 H 13.949268 12.179286 11.880673 5.839039 3.491191 40 H 12.494390 11.279026 10.588686 4.862114 3.493132 41 H 10.075945 8.806492 8.150534 2.479005 5.649358 42 H 3.933459 3.307650 2.068635 4.962791 12.160916 43 H 4.155119 2.793255 2.085096 5.134242 12.484716 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056600 3.614559 1.517768 0.000000 15 C 4.658315 4.122782 2.692127 1.572100 0.000000 16 C 5.043894 5.040788 3.893801 2.590433 1.479085 17 C 5.771220 5.741013 4.991036 3.827764 2.451106 18 C 6.345649 5.883211 5.310168 4.373755 2.813111 19 C 5.827602 4.972173 4.517280 3.896145 2.435376 20 C 4.883518 3.909807 3.185585 2.686997 1.469433 21 C 5.477263 4.792694 2.598770 1.469024 1.584592 22 C 6.610915 6.176937 3.886066 2.620847 2.680470 23 C 8.506919 8.407930 6.088531 4.794252 4.887765 24 C 8.796814 8.380959 6.046684 4.835977 4.718613 25 C 10.195678 9.652202 7.329819 6.190554 5.946515 26 C 11.283945 10.869289 8.494518 7.334192 7.186325 27 C 12.574849 12.062251 9.703789 8.585244 8.353585 28 C 12.881635 12.172036 9.897566 8.852865 8.474858 29 C 11.949171 11.105986 8.924929 7.939432 7.460820 30 C 10.585367 9.802736 7.597384 6.570192 6.130751 31 C 14.277585 13.508686 11.258773 10.247893 9.829907 32 H 1.080213 3.136532 4.463221 4.873030 5.426497 33 H 3.150503 1.079563 2.876452 4.063523 4.430820 34 H 5.115702 5.456989 4.160560 2.759298 2.219280 35 H 7.404702 6.933287 6.349494 5.375714 3.807095 36 H 5.950309 4.890341 2.756747 2.177707 2.211852 37 H 9.280716 9.331923 7.031397 5.735402 5.865089 38 H 11.217489 10.981420 8.580637 7.388319 7.382914 39 H 13.427808 12.997898 10.609365 9.477103 9.302790 40 H 12.372923 11.386716 9.318740 8.419668 7.841497 41 H 9.908133 8.997589 6.901926 5.948632 5.402166 42 H 4.145740 2.666378 1.086333 2.176649 2.907514 43 H 3.904298 3.175111 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639516 3.734474 4.059046 3.642744 2.644891 22 C 3.100364 4.137606 4.645959 4.582734 3.860396 23 C 4.748864 5.594369 6.315841 6.620387 6.126066 24 C 4.818032 5.538997 5.952691 6.136293 5.728099 25 C 6.054265 6.589457 6.809251 7.017285 6.771100 26 C 7.169437 7.705084 8.034706 8.338884 8.098530 27 C 8.358053 8.781927 8.976266 9.282892 9.144489 28 C 8.590036 8.895840 8.862481 9.090414 9.059048 29 C 7.693821 7.958939 7.776751 7.902317 7.901637 30 C 6.385630 6.755678 6.674021 6.776171 6.670611 31 C 9.946624 10.176145 10.057218 10.289146 10.331894 32 H 5.571644 6.224332 6.926073 6.563658 5.725627 33 H 5.521564 6.133485 6.029418 4.941119 3.929302 34 H 1.082038 2.111833 3.397737 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478726 4.387716 4.375357 3.699580 2.711159 37 H 5.577784 6.368255 7.177162 7.587428 7.136483 38 H 7.268681 7.894766 8.405322 8.762426 8.441842 39 H 9.242485 9.676310 9.941810 10.298888 10.152362 40 H 8.153977 8.315975 7.947148 7.997372 8.091913 41 H 5.794659 6.125521 5.889245 5.866545 5.780888 42 H 4.305707 5.247928 5.271399 4.269419 2.964861 43 H 4.680010 5.878808 6.294716 5.551955 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093607 4.721436 3.029358 2.508522 1.400482 27 C 7.279005 5.973962 4.410656 3.779733 2.421918 28 C 7.450540 6.309413 5.210179 4.270647 2.794868 29 C 6.490758 5.521083 4.950599 3.765181 2.421881 30 C 5.131198 4.136217 3.768390 2.486044 1.399935 31 C 8.828706 7.727474 6.621497 5.706019 4.230253 32 H 6.302773 7.324386 9.050045 9.460064 10.887565 33 H 5.009485 6.461461 8.796817 8.608594 9.784774 34 H 2.960620 3.076397 4.312603 4.685098 6.013778 35 H 4.893725 5.287767 6.708847 6.258241 6.923960 36 H 1.085133 2.128778 4.479196 3.910628 4.947740 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288625 4.840912 2.738269 2.738072 2.162428 39 H 8.220253 6.865735 5.072242 4.653622 3.404636 40 H 6.951543 6.156804 5.889978 4.632703 3.404676 41 H 4.481572 3.742414 4.034328 2.678142 2.147181 42 H 2.758271 4.153797 6.487361 6.216879 7.367799 43 H 3.078042 4.113089 6.091155 6.147150 7.433768 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918116 13.235185 13.610269 12.727625 11.354126 33 H 11.055601 12.180031 12.174877 11.039772 9.791904 34 H 6.984632 8.246222 8.652015 7.899976 6.573118 35 H 8.102895 8.923336 8.717266 7.641328 6.671245 36 H 6.251250 7.320116 7.320574 6.249447 4.962141 37 H 2.923501 4.253715 5.283551 5.303804 4.304202 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145007 1.083332 42 H 8.610083 9.730566 9.775286 8.706456 7.439682 43 H 8.502352 9.727595 10.008363 9.124635 7.809181 31 32 33 34 35 31 C 0.000000 32 H 15.019083 0.000000 33 H 13.463586 4.165985 0.000000 34 H 10.039995 5.510458 6.080533 0.000000 35 H 9.822144 7.950836 7.025803 4.190722 0.000000 36 H 8.638327 6.873441 4.873711 3.970075 5.143674 37 H 6.623475 9.745320 9.774917 5.015286 7.510497 38 H 4.583317 11.782591 11.261565 6.924079 8.544024 39 H 2.675138 14.051049 13.152245 9.050228 9.876245 40 H 2.676101 13.192896 11.226402 8.483327 7.734725 41 H 4.596811 10.721469 8.920128 6.136559 5.917589 42 H 11.083066 5.194896 2.573190 4.782276 6.256882 43 H 11.371426 4.811156 3.529802 4.757747 7.318236 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589655 2.280483 0.000000 39 H 8.309992 4.707682 2.454499 0.000000 40 H 6.579967 6.321471 4.956013 4.302101 0.000000 41 H 4.182944 4.775443 4.295504 4.955130 2.476303 42 H 2.492784 7.493907 8.823854 10.686080 8.984423 43 H 3.219974 6.969493 8.507356 10.579525 9.580713 41 42 43 41 H 0.000000 42 H 6.645280 0.000000 43 H 7.209472 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251307 0.0642734 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1517577165 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1176319142 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1698 220. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1698 220. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 2 cycles NFock= 2 Conv=0.66D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001749 -0.000000275 0.000000097 2 9 -0.000000274 -0.000002615 -0.000000216 3 9 -0.000001360 0.000001126 -0.000000088 4 8 0.000001509 0.000000516 0.000000238 5 1 0.000001739 0.000000652 0.000000157 6 7 0.000000363 0.000001812 0.000000275 7 7 0.000001328 0.000001277 0.000000189 8 7 0.000000607 0.000001836 0.000000209 9 7 -0.000000001 -0.000000031 -0.000000042 10 7 -0.000001791 -0.000001403 -0.000000286 11 6 0.000001246 0.000001431 0.000000099 12 6 0.000000048 0.000002157 0.000000088 13 6 0.000000428 0.000001837 0.000000243 14 6 0.000000719 0.000001139 0.000000132 15 6 -0.000000393 -0.000000193 -0.000000029 16 6 0.000000164 -0.000000927 -0.000000085 17 6 -0.000000247 -0.000001611 -0.000000094 18 6 -0.000001606 -0.000001534 -0.000000220 19 6 -0.000001949 -0.000000404 -0.000000219 20 6 -0.000001093 0.000000129 -0.000000028 21 6 -0.000000059 0.000000634 0.000000030 22 6 0.000000539 0.000000176 0.000000099 23 6 0.000001393 -0.000000750 0.000000118 24 6 0.000000563 -0.000000348 -0.000000024 25 6 0.000000019 -0.000000682 -0.000000030 26 6 0.000000573 -0.000001005 0.000000026 27 6 0.000000118 -0.000001216 -0.000000107 28 6 -0.000000914 -0.000001009 -0.000000142 29 6 -0.000001461 -0.000000725 -0.000000214 30 6 -0.000000992 -0.000000449 -0.000000124 31 6 -0.000001381 -0.000001247 -0.000000188 32 1 0.000001750 0.000001063 0.000000249 33 1 -0.000000673 0.000002492 0.000000117 34 1 0.000000919 -0.000001049 0.000000000 35 1 -0.000001980 -0.000002078 -0.000000336 36 1 -0.000000544 0.000001151 0.000000009 37 1 0.000001995 -0.000001086 0.000000116 38 1 0.000001378 -0.000001076 0.000000043 39 1 0.000000538 -0.000001437 -0.000000051 40 1 -0.000002254 -0.000000598 -0.000000253 41 1 -0.000001414 -0.000000270 -0.000000139 42 1 -0.000000285 0.000002191 0.000000127 43 1 0.000000986 0.000002400 0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002615 RMS 0.000001011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000035 Search for a local minimum. Step number 198 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= -2.09D-11 DEPred=-6.27D-12 R= 3.33D+00 Trust test= 3.33D+00 RLast= 1.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.75429425D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846759D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56015 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 -0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 0.00000 -0.00000 -0.00000 2.79507 R24 2.77683 0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 -0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 -0.00000 0.00000 0.00000 0.00000 2.79148 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86583 -0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 -0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 -0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 -0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 0.00000 0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 -0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 -0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00703 -0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 -0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 0.00000 0.00000 -0.00000 -0.00000 2.11061 A26 2.02757 0.00000 0.00000 0.00000 0.00000 2.02757 A27 2.16568 -0.00000 0.00000 0.00000 0.00000 2.16568 A28 1.94970 0.00000 0.00000 -0.00000 -0.00000 1.94970 A29 2.07594 0.00000 0.00000 -0.00000 -0.00000 2.07594 A30 2.09361 -0.00000 0.00000 0.00000 0.00000 2.09361 A31 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A32 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A33 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A34 2.10872 -0.00000 0.00000 0.00000 0.00000 2.10872 A35 2.07580 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A36 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A37 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 A38 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A39 2.16898 -0.00000 0.00000 0.00000 0.00000 2.16898 A40 2.12817 -0.00000 0.00000 -0.00000 -0.00000 2.12817 A41 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 A42 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11561 A43 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A44 2.19278 -0.00000 0.00000 -0.00000 -0.00000 2.19278 A45 2.02782 -0.00000 0.00000 0.00000 0.00000 2.02782 A46 2.13210 -0.00000 0.00000 -0.00000 -0.00000 2.13210 A47 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A48 1.94509 0.00000 0.00000 0.00000 0.00000 1.94509 A49 1.99223 0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19564 -0.00000 0.00000 -0.00000 -0.00000 2.19564 A51 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A52 1.93193 -0.00000 0.00000 -0.00000 -0.00000 1.93193 A53 2.10260 0.00000 0.00000 0.00000 0.00000 2.10261 A54 2.24859 0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99686 0.00000 0.00000 0.00000 0.00000 1.99686 A56 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A57 2.20841 -0.00000 0.00000 -0.00000 -0.00000 2.20841 A58 2.11860 -0.00000 0.00000 -0.00000 -0.00000 2.11860 A59 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 0.00000 0.00000 0.00000 0.00000 2.07686 A61 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A62 2.10217 -0.00000 0.00000 -0.00000 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2.44759 -0.00000 0.00000 0.00000 0.00000 2.44759 D42 -0.10265 -0.00000 0.00000 0.00000 0.00000 -0.10265 D43 0.07933 0.00000 0.00000 -0.00000 -0.00000 0.07932 D44 2.67346 0.00000 0.00000 -0.00000 -0.00000 2.67346 D45 -2.39486 0.00000 0.00000 -0.00000 -0.00000 -2.39486 D46 0.19927 0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89190 -0.00000 0.00000 -0.00000 -0.00000 -2.89190 D48 0.26651 0.00000 0.00000 -0.00000 -0.00000 0.26651 D49 -0.27040 -0.00000 0.00000 -0.00000 -0.00000 -0.27040 D50 2.88801 0.00000 0.00000 0.00000 0.00000 2.88801 D51 2.28729 -0.00000 0.00000 -0.00000 -0.00000 2.28728 D52 -0.83749 -0.00000 0.00000 -0.00000 -0.00000 -0.83749 D53 0.05086 0.00000 0.00000 0.00000 0.00000 0.05087 D54 3.08344 0.00000 0.00000 0.00000 0.00000 3.08345 D55 -2.52204 0.00000 0.00000 0.00000 0.00000 -2.52204 D56 0.51054 0.00000 0.00000 0.00000 0.00000 0.51054 D57 1.21009 0.00000 0.00000 0.00000 0.00000 1.21010 D58 -2.04051 0.00000 0.00000 0.00000 0.00000 -2.04051 D59 -0.22674 0.00000 0.00000 0.00000 0.00000 -0.22673 D60 -2.56738 0.00000 0.00000 0.00000 0.00000 -2.56738 D61 2.28238 0.00000 0.00000 -0.00000 -0.00000 2.28238 D62 -0.05827 0.00000 0.00000 -0.00000 -0.00000 -0.05827 D63 3.13135 0.00000 0.00000 0.00000 0.00000 3.13135 D64 -0.20465 -0.00000 0.00000 0.00000 0.00000 -0.20465 D65 -0.02725 -0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 -0.00000 0.00000 -0.00000 -0.00000 -2.84012 D68 0.47926 -0.00000 0.00000 -0.00000 -0.00000 0.47926 D69 0.49219 0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47161 0.00000 0.00000 -0.00000 -0.00000 -2.47161 D71 -0.25770 0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 0.00000 0.00000 0.00000 0.00000 2.69418 D73 2.77576 0.00000 0.00000 -0.00000 -0.00000 2.77575 D74 -0.25339 0.00000 0.00000 -0.00000 -0.00000 -0.25340 D75 -0.06643 0.00000 0.00000 0.00001 0.00001 -0.06641 D76 3.05896 0.00000 0.00000 0.00002 0.00002 3.05897 D77 1.26688 0.00000 0.00000 0.00001 0.00001 1.26690 D78 -1.89091 0.00000 0.00000 0.00001 0.00001 -1.89090 D79 -2.68229 0.00000 0.00000 0.00001 0.00001 -2.68228 D80 0.44310 0.00000 0.00000 0.00001 0.00001 0.44311 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D83 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12162 D84 0.00999 -0.00000 0.00000 -0.00000 -0.00000 0.00999 D85 -2.95341 0.00000 0.00000 0.00001 0.00001 -2.95340 D86 0.18859 0.00000 0.00000 0.00001 0.00001 0.18860 D87 0.19858 0.00000 0.00000 0.00001 0.00001 0.19859 D88 -2.94261 0.00000 0.00000 0.00001 0.00001 -2.94260 D89 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02164 0.00000 0.00000 0.00000 0.00000 0.02165 D91 0.00882 0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12035 -0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13578 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-4.558077D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702944 5.253397 7.300006 2 9 0 -1.095078 8.018814 3.886746 3 9 0 3.921167 9.708273 4.018119 4 8 0 3.114591 5.637893 4.848964 5 1 0 3.291220 5.419319 3.912271 6 7 0 5.238974 7.464273 0.932046 7 7 0 4.373439 6.037477 2.444542 8 7 0 4.968070 7.082777 3.068123 9 7 0 2.058812 7.509265 8.470580 10 7 0 -0.511808 9.399529 15.388633 11 6 0 4.559835 6.315740 1.166664 12 6 0 5.473090 7.920328 2.151316 13 6 0 4.956321 7.167487 4.518533 14 6 0 3.554957 6.926134 5.049143 15 6 0 2.442659 8.032171 4.944404 16 6 0 1.083265 7.559976 4.602683 17 6 0 0.139102 8.436410 4.210826 18 6 0 0.379472 9.856008 4.369534 19 6 0 1.668235 10.259583 4.336160 20 6 0 2.682327 9.397535 4.456988 21 6 0 3.103914 7.548817 6.300885 22 6 0 2.323056 6.880667 7.361974 23 6 0 1.047629 5.474313 8.868877 24 6 0 1.335585 6.724862 9.341060 25 6 0 0.939875 7.282831 10.648882 26 6 0 0.403908 6.470872 11.656260 27 6 0 0.026682 7.010269 12.875420 28 6 0 0.187832 8.381338 13.106319 29 6 0 0.728792 9.202126 12.110818 30 6 0 1.100443 8.651712 10.894242 31 6 0 -0.199087 8.944613 14.368598 32 1 0 4.193004 5.666442 0.385186 33 1 0 5.989610 8.831704 2.412192 34 1 0 0.852066 6.506225 4.686126 35 1 0 -0.453284 10.488438 4.671933 36 1 0 3.744928 8.323819 6.708299 37 1 0 0.485922 4.683627 9.344142 38 1 0 0.287574 5.404389 11.498620 39 1 0 -0.386073 6.374513 13.650276 40 1 0 0.854201 10.263569 12.291953 41 1 0 1.519866 9.281023 10.118575 42 1 0 5.344829 8.140543 4.805487 43 1 0 5.602133 6.386899 4.928592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208340 0.000000 3 F 5.961310 5.294738 0.000000 4 O 2.854503 4.931122 4.231886 0.000000 5 H 3.745250 5.098788 4.336262 0.977940 0.000000 6 N 7.611990 7.011275 4.036830 4.815695 4.105768 7 N 5.596593 5.992523 4.019383 2.743285 1.925499 8 N 5.649470 6.189352 2.981900 2.948638 2.508287 9 N 2.566286 5.587325 5.303623 4.211033 5.163805 10 N 9.355288 11.599137 12.207996 11.763727 12.728392 11 C 6.848962 6.502104 4.477496 4.013420 3.154571 12 C 6.916323 6.794281 3.014990 4.248450 3.757202 13 C 4.688795 6.143562 2.788826 2.416778 2.489219 14 C 3.360712 4.916090 2.989551 1.376066 1.905919 15 C 3.717207 3.692479 2.419361 2.488608 2.934681 16 C 3.602757 2.338435 3.607019 2.807373 3.151848 17 C 4.703213 1.342615 3.994846 4.134302 4.373536 18 C 5.614559 2.404717 3.562151 5.050071 5.326497 19 C 5.817859 3.585934 2.341110 4.869798 5.122687 20 C 5.120139 4.061383 1.350515 3.804655 4.061240 21 C 2.868782 4.866261 3.246871 2.399962 3.205514 22 C 1.742523 5.005620 4.661619 2.913114 3.869539 23 C 1.714526 5.990601 7.050780 4.523140 5.441017 24 C 2.542846 6.109990 6.627193 4.952302 5.916139 25 C 3.989467 7.099943 7.664065 6.408920 7.374511 26 C 4.706027 8.062781 9.010720 7.374343 8.331368 27 C 6.081258 9.114372 10.044801 8.708765 9.670903 28 C 6.767041 9.315461 9.914330 9.180213 10.145693 29 C 6.299630 8.506591 8.714311 8.433879 9.385725 30 C 4.982979 7.370609 7.506922 7.048778 7.999736 31 C 8.198036 10.560735 11.166561 10.608406 11.573448 32 H 7.361096 6.764495 5.441369 4.592287 3.648920 33 H 7.420951 7.282027 2.761491 4.940043 4.601730 34 H 3.020918 2.591969 4.485390 2.428897 2.780232 35 H 6.241934 2.669731 4.491320 6.024023 6.347784 36 H 3.734609 5.610691 3.030651 3.326957 4.057061 37 H 2.446277 6.588339 8.087923 5.294067 6.157610 38 H 4.433332 8.166245 9.363990 7.229417 8.159338 39 H 6.778409 9.926376 11.065475 9.500545 10.452924 40 H 7.123322 8.915499 8.841434 9.050100 9.981226 41 H 4.919311 6.875085 6.569959 6.601844 7.521214 42 H 5.274615 6.506252 2.259323 3.352478 3.524232 43 H 4.702351 6.971458 3.832249 2.599080 2.703598 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181989 6.620936 6.150790 0.000000 10 N 15.678316 14.237925 13.681789 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410896 12 C 1.322655 2.200078 1.340549 7.194398 14.602520 13 C 3.609829 2.432717 1.452929 4.912336 12.370995 14 C 4.480624 2.871162 2.438414 3.779514 11.382500 15 C 4.923505 3.735777 3.286257 3.585344 10.939856 16 C 5.545508 4.219103 4.204082 3.989347 11.057346 17 C 6.140370 5.177282 5.143639 4.763443 11.238089 18 C 6.414941 5.851371 5.517220 5.014575 11.064506 19 C 5.670266 5.359340 4.752781 4.980987 11.298205 20 C 4.764363 4.266121 3.537184 4.479203 11.388738 21 C 5.778413 4.332115 3.760720 2.408606 9.954182 22 C 7.084289 5.394088 5.047188 1.301525 8.877407 23 C 9.193509 7.256049 7.183715 2.306981 7.768293 24 C 9.300253 7.567234 7.257603 1.376982 6.865845 25 C 10.626950 8.980616 8.586867 2.459327 5.390086 26 C 11.805654 10.039958 9.744850 3.737048 4.831788 27 C 13.039106 11.342127 10.982060 4.876594 3.509241 28 C 13.212417 11.691299 11.193852 5.074559 2.595220 29 C 12.178949 10.804413 10.209478 4.229192 3.510289 30 C 10.852778 9.431021 8.869511 2.845662 4.833025 31 C 14.570684 13.097425 12.564501 6.476492 1.159833 32 H 2.150652 2.100278 3.131275 8.562965 16.160897 33 H 2.150385 3.228120 2.128975 7.341940 14.525111 34 H 5.852857 4.200535 4.460026 4.096879 11.170274 35 H 7.452122 6.933223 6.600137 5.442041 10.772037 36 H 6.027943 4.878730 4.035733 2.571404 9.727545 37 H 10.054196 8.034313 8.076756 3.349824 7.731175 38 H 11.849555 9.953463 9.787610 4.091064 5.633148 39 H 13.949269 12.179287 11.880676 5.839039 3.491191 40 H 12.494389 11.279024 10.588692 4.862115 3.493132 41 H 10.075945 8.806489 8.150538 2.479007 5.649358 42 H 3.933458 3.307650 2.068635 4.962794 12.160929 43 H 4.155118 2.793258 2.085096 5.134249 12.484737 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537229 0.000000 14 C 4.056600 3.614561 1.517768 0.000000 15 C 4.658314 4.122786 2.692126 1.572099 0.000000 16 C 5.043897 5.040795 3.893802 2.590433 1.479085 17 C 5.771225 5.741023 4.991037 3.827764 2.451106 18 C 6.345652 5.883221 5.310169 4.373755 2.813111 19 C 5.827602 4.972180 4.517281 3.896145 2.435376 20 C 4.883515 3.909811 3.185585 2.686997 1.469433 21 C 5.477262 4.792696 2.598769 1.469024 1.584592 22 C 6.610915 6.176938 3.886067 2.620847 2.680469 23 C 8.506919 8.407932 6.088531 4.794252 4.887764 24 C 8.796813 8.380961 6.046687 4.835978 4.718608 25 C 10.195677 9.652205 7.329824 6.190554 5.946507 26 C 11.283945 10.869291 8.494521 7.334192 7.186319 27 C 12.574849 12.062254 9.703794 8.585244 8.353577 28 C 12.881633 12.172040 9.897575 8.852866 8.474846 29 C 11.949168 11.105991 8.924939 7.939433 7.460806 30 C 10.585364 9.802740 7.597393 6.570193 6.130738 31 C 14.277583 13.508691 11.258783 10.247895 9.829894 32 H 1.080213 3.136533 4.463221 4.873030 5.426495 33 H 3.150503 1.079563 2.876452 4.063526 4.430825 34 H 5.115706 5.456996 4.160561 2.759298 2.219280 35 H 7.404707 6.933297 6.349494 5.375713 3.807094 36 H 5.950308 4.890342 2.756747 2.177708 2.211852 37 H 9.280717 9.331925 7.031396 5.735402 5.865088 38 H 11.217490 10.981421 8.580637 7.388319 7.382911 39 H 13.427808 12.997900 10.609370 9.477104 9.302783 40 H 12.372919 11.386721 9.318753 8.419670 7.841480 41 H 9.908129 8.997593 6.901937 5.948633 5.402150 42 H 4.145740 2.666378 1.086333 2.176649 2.907514 43 H 3.904299 3.175109 1.092950 2.120433 3.562225 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440255 2.729899 2.349678 1.336453 0.000000 21 C 2.639514 3.734472 4.059043 3.642742 2.644891 22 C 3.100359 4.137599 4.645952 4.582730 3.860395 23 C 4.748860 5.594361 6.315835 6.620384 6.126065 24 C 4.818018 5.538978 5.952671 6.136280 5.728094 25 C 6.054245 6.589427 6.809222 7.017266 6.771090 26 C 7.169422 7.705060 8.034682 8.338868 8.098523 27 C 8.358033 8.781897 8.976235 9.282872 9.144479 28 C 8.590009 8.895797 8.862437 9.090385 9.059034 29 C 7.693789 7.958890 7.776700 7.902283 7.901620 30 C 6.385600 6.755633 6.673975 6.776140 6.670596 31 C 9.946594 10.176098 10.057169 10.289114 10.331878 32 H 5.571646 6.224337 6.926075 6.563657 5.725624 33 H 5.521573 6.133497 6.029431 4.941130 3.929310 34 H 1.082038 2.111833 3.397737 3.856981 3.429581 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478724 4.387714 4.375353 3.699578 2.711160 37 H 5.577780 6.368249 7.177157 7.587426 7.136484 38 H 7.268674 7.894753 8.405309 8.762418 8.441838 39 H 9.242468 9.676283 9.941782 10.298870 10.152354 40 H 8.153941 8.315918 7.947087 7.997331 8.091893 41 H 5.794625 6.125470 5.889192 5.866508 5.780870 42 H 4.305708 5.247929 5.271399 4.269419 2.964861 43 H 4.680011 5.878809 6.294716 5.551956 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217240 1.367388 0.000000 25 C 4.864041 3.588689 2.539835 1.475911 0.000000 26 C 6.093607 4.721435 3.029358 2.508522 1.400482 27 C 7.279005 5.973961 4.410655 3.779733 2.421918 28 C 7.450541 6.309413 5.210178 4.270646 2.794867 29 C 6.490759 5.521083 4.950598 3.765181 2.421881 30 C 5.131199 4.136218 3.768389 2.486044 1.399935 31 C 8.828707 7.727474 6.621496 5.706018 4.230253 32 H 6.302772 7.324385 9.050045 9.460062 10.887562 33 H 5.009488 6.461464 8.796820 8.608597 9.784778 34 H 2.960619 3.076391 4.312597 4.685084 6.013758 35 H 4.893722 5.287759 6.708839 6.258218 6.923924 36 H 1.085133 2.128779 4.479196 3.910630 4.947744 37 H 4.931998 3.482963 1.080081 2.211013 2.943515 38 H 6.288624 4.840911 2.738269 2.738072 2.162428 39 H 8.220253 6.865735 5.072242 4.653621 3.404636 40 H 6.951545 6.156805 5.889977 4.632703 3.404676 41 H 4.481574 3.742415 4.034327 2.678142 2.147181 42 H 2.758270 4.153797 6.487361 6.216881 7.367805 43 H 3.078041 4.113089 6.091155 6.147156 7.433778 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918115 13.235182 13.610264 12.727618 11.354119 33 H 11.055604 12.180036 12.174884 11.039781 9.791911 34 H 6.984617 8.246203 8.651989 7.899945 6.573090 35 H 8.102866 8.923296 8.717211 7.641263 6.671188 36 H 6.251251 7.320119 7.320581 6.249456 4.962150 37 H 2.923501 4.253715 5.283550 5.303802 4.304200 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145007 1.083332 42 H 8.610087 9.730572 9.775296 8.706469 7.439693 43 H 8.502359 9.727606 10.008380 9.124654 7.809198 31 32 33 34 35 31 C 0.000000 32 H 15.019077 0.000000 33 H 13.463594 4.165985 0.000000 34 H 10.039967 5.510462 6.080542 0.000000 35 H 9.822083 7.950839 7.025815 4.190722 0.000000 36 H 8.638334 6.873440 4.873713 3.970073 5.143670 37 H 6.623473 9.745320 9.774920 5.015281 7.510491 38 H 4.583317 11.782591 11.261566 6.924072 8.544007 39 H 2.675138 14.051047 13.152249 9.050212 9.876210 40 H 2.676101 13.192887 11.226412 8.483292 7.734648 41 H 4.596811 10.721461 8.920137 6.136527 5.917523 42 H 11.083078 5.194896 2.573190 4.782276 6.256881 43 H 11.371445 4.811158 3.529799 4.757748 7.318235 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589654 2.280486 0.000000 39 H 8.309994 4.707681 2.454499 0.000000 40 H 6.579979 6.321469 4.956013 4.302101 0.000000 41 H 4.182956 4.775441 4.295504 4.955130 2.476303 42 H 2.492783 7.493906 8.823853 10.686084 8.984439 43 H 3.219973 6.969493 8.507357 10.579534 9.580736 41 42 43 41 H 0.000000 42 H 6.645294 0.000000 43 H 7.209492 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251316 0.0642736 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1523856485 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1182598302 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000010 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1874 1313. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2060 1761. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001586 -0.000000310 0.000000104 2 9 -0.000000034 -0.000002591 -0.000000226 3 9 -0.000001548 0.000001027 0.000000061 4 8 0.000001495 0.000000467 0.000000192 5 1 0.000001747 0.000000706 0.000000245 6 7 0.000000403 0.000001909 0.000000049 7 7 0.000001517 0.000001393 0.000000288 8 7 0.000000480 0.000001730 0.000000112 9 7 0.000000042 0.000000067 0.000000246 10 7 -0.000001657 -0.000001461 -0.000000287 11 6 0.000001270 0.000001329 0.000000277 12 6 -0.000000064 0.000002082 0.000000303 13 6 0.000000400 0.000001880 0.000000062 14 6 0.000000837 0.000001031 0.000000072 15 6 -0.000000220 0.000000037 0.000000069 16 6 0.000000125 -0.000000988 -0.000000030 17 6 -0.000000761 -0.000001617 -0.000000241 18 6 -0.000001464 -0.000001451 -0.000000342 19 6 -0.000001700 -0.000000786 -0.000000204 20 6 -0.000001086 0.000000529 -0.000000124 21 6 -0.000000018 0.000000672 0.000000075 22 6 0.000000468 0.000000021 -0.000000055 23 6 0.000001439 -0.000000585 0.000000069 24 6 0.000000460 -0.000000536 0.000000014 25 6 0.000000000 -0.000000648 -0.000000079 26 6 0.000000517 -0.000000927 -0.000000086 27 6 0.000000065 -0.000001303 -0.000000136 28 6 -0.000000834 -0.000001097 -0.000000227 29 6 -0.000001331 -0.000000671 -0.000000248 30 6 -0.000000954 -0.000000583 -0.000000141 31 6 -0.000001559 -0.000001103 0.000000024 32 1 0.000001783 0.000001037 0.000000203 33 1 -0.000000682 0.000002548 0.000000099 34 1 0.000000893 -0.000001216 -0.000000005 35 1 -0.000002058 -0.000002037 -0.000000329 36 1 -0.000000526 0.000001194 0.000000022 37 1 0.000002049 -0.000001036 0.000000071 38 1 0.000001308 -0.000001053 0.000000034 39 1 0.000000498 -0.000001417 -0.000000039 40 1 -0.000002179 -0.000000591 -0.000000193 41 1 -0.000001374 -0.000000265 -0.000000119 42 1 -0.000000295 0.000002205 0.000000148 43 1 0.000000962 0.000002406 0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002591 RMS 0.000001009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000465 RMS 0.000000116 Search for a local minimum. Step number 199 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= 1.59D-11 DEPred=-4.56D-12 R=-3.49D+00 Trust test=-3.49D+00 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-3.92838062D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.11158 0.88842 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001545 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 -0.00000 0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 -0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60039 0.00000 -0.00000 0.00000 0.00000 2.60039 R7 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 0.00000 0.00000 -0.00000 0.00000 2.49946 R9 2.55993 -0.00000 -0.00000 0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 0.00000 0.00000 2.49640 R11 2.53327 -0.00000 -0.00000 0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 0.00000 2.45953 R14 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 0.00000 -0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86817 -0.00000 -0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 -0.00000 0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79507 0.00000 0.00000 -0.00000 0.00000 2.79507 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 0.00000 0.00000 -0.00000 0.00000 2.99444 R26 2.54456 0.00000 0.00000 -0.00000 0.00000 2.54456 R27 2.04476 0.00000 0.00000 -0.00000 0.00000 2.04476 R28 2.73732 0.00000 -0.00000 -0.00000 -0.00000 2.73732 R29 2.55281 0.00000 0.00000 -0.00000 0.00000 2.55281 R30 2.05702 0.00000 0.00000 -0.00000 0.00000 2.05702 R31 2.52553 -0.00000 -0.00000 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0.00000 -0.00000 0.02164 D91 0.00882 -0.00000 -0.00000 0.00000 -0.00000 0.00882 D92 -3.12035 -0.00000 -0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 0.00000 -0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 -0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 -0.00000 0.00000 -0.00685 D96 3.13578 -0.00000 0.00000 -0.00000 0.00000 3.13578 D97 -0.00478 -0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 0.00000 0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 -0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 -0.00000 0.00000 -0.00419 D105 0.00326 0.00000 -0.00000 0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 -0.00000 0.00000 -0.00000 -3.14004 D107 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 -0.00000 0.00000 -0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.142923D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702926 5.253405 7.300000 2 9 0 -1.095078 8.018798 3.886717 3 9 0 3.921160 9.708276 4.018119 4 8 0 3.114593 5.637895 4.848968 5 1 0 3.291226 5.419319 3.912277 6 7 0 5.238983 7.464274 0.932053 7 7 0 4.373449 6.037477 2.444550 8 7 0 4.968074 7.082780 3.068130 9 7 0 2.058806 7.509268 8.470581 10 7 0 -0.511779 9.399521 15.388649 11 6 0 4.559848 6.315738 1.166672 12 6 0 5.473094 7.920332 2.151323 13 6 0 4.956320 7.167494 4.518540 14 6 0 3.554954 6.926138 5.049145 15 6 0 2.442652 8.032171 4.944398 16 6 0 1.083262 7.559970 4.602670 17 6 0 0.139098 8.436399 4.210805 18 6 0 0.379462 9.855998 4.369511 19 6 0 1.668224 10.259578 4.336144 20 6 0 2.682318 9.397534 4.456980 21 6 0 3.103903 7.548822 6.300883 22 6 0 2.323045 6.880672 7.361972 23 6 0 1.047614 5.474320 8.868873 24 6 0 1.335577 6.724866 9.341060 25 6 0 0.939874 7.282832 10.648884 26 6 0 0.403895 6.470874 11.656258 27 6 0 0.026676 7.010269 12.875421 28 6 0 0.187845 8.381334 13.106328 29 6 0 0.728817 9.202121 12.110832 30 6 0 1.100460 8.651709 10.894253 31 6 0 -0.199065 8.944607 14.368611 32 1 0 4.193022 5.666437 0.385194 33 1 0 5.989610 8.831710 2.412199 34 1 0 0.852066 6.506219 4.686113 35 1 0 -0.453298 10.488426 4.671904 36 1 0 3.744912 8.323828 6.708298 37 1 0 0.485906 4.683634 9.344137 38 1 0 0.287546 5.404395 11.498611 39 1 0 -0.386087 6.374514 13.650273 40 1 0 0.854241 10.263561 12.291974 41 1 0 1.519891 9.281020 10.118590 42 1 0 5.344824 8.140552 4.805494 43 1 0 5.602132 6.386908 4.928603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208332 0.000000 3 F 5.961307 5.294738 0.000000 4 O 2.854504 4.931121 4.231886 0.000000 5 H 3.745250 5.098784 4.336263 0.977940 0.000000 6 N 7.611990 7.011267 4.036831 4.815695 4.105768 7 N 5.596594 5.992518 4.019385 2.743285 1.925500 8 N 5.649471 6.189348 2.981901 2.948638 2.508288 9 N 2.566286 5.587344 5.303623 4.211033 5.163805 10 N 9.355289 11.599183 12.207998 11.763727 12.728392 11 C 6.848962 6.502096 4.477498 4.013420 3.154571 12 C 6.916324 6.794274 3.014991 4.248450 3.757202 13 C 4.688798 6.143560 2.788826 2.416777 2.489219 14 C 3.360713 4.916090 2.989551 1.376066 1.905919 15 C 3.717203 3.692479 2.419361 2.488607 2.934680 16 C 3.602751 2.338435 3.607019 2.807373 3.151846 17 C 4.703205 1.342615 3.994846 4.134301 4.373533 18 C 5.614552 2.404717 3.562151 5.050071 5.326495 19 C 5.817854 3.585934 2.341110 4.869798 5.122685 20 C 5.120135 4.061383 1.350515 3.804655 4.061239 21 C 2.868782 4.866263 3.246869 2.399961 3.205513 22 C 1.742523 5.005626 4.661617 2.913114 3.869538 23 C 1.714526 5.990607 7.050778 4.523140 5.441017 24 C 2.542846 6.110008 6.627192 4.952302 5.916139 25 C 3.989467 7.099970 7.664065 6.408919 7.374512 26 C 4.706027 8.062800 9.010721 7.374342 8.331368 27 C 6.081258 9.114398 10.044802 8.708765 9.670903 28 C 6.767042 9.315501 9.914331 9.180213 10.145693 29 C 6.299631 8.506639 8.714313 8.433878 9.385725 30 C 4.982980 7.370652 7.506923 7.048778 7.999737 31 C 8.198036 10.560779 11.166563 10.608406 11.573449 32 H 7.361095 6.764486 5.441371 4.592288 3.648920 33 H 7.420952 7.282021 2.761491 4.940042 4.601730 34 H 3.020912 2.591968 4.485390 2.428896 2.780229 35 H 6.241926 2.669731 4.491320 6.024023 6.347782 36 H 3.734611 5.610692 3.030647 3.326957 4.057060 37 H 2.446277 6.588342 8.087921 5.294068 6.157610 38 H 4.433332 8.166252 9.363990 7.229416 8.159337 39 H 6.778409 9.926397 11.065475 9.500544 10.452923 40 H 7.123323 8.915556 8.841437 9.050100 9.981227 41 H 4.919312 6.875137 6.569960 6.601844 7.521215 42 H 5.274618 6.506251 2.259322 3.352478 3.524232 43 H 4.702357 6.971457 3.832249 2.599079 2.703597 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181989 6.620936 6.150789 0.000000 10 N 15.678316 14.237924 13.681785 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410897 12 C 1.322655 2.200078 1.340549 7.194397 14.602516 13 C 3.609829 2.432717 1.452929 4.912334 12.370987 14 C 4.480624 2.871162 2.438414 3.779513 11.382499 15 C 4.923503 3.735776 3.286256 3.585349 10.939867 16 C 5.545503 4.219100 4.204080 3.989359 11.057370 17 C 6.140363 5.177278 5.143636 4.763459 11.238125 18 C 6.414936 5.851368 5.517217 5.014590 11.064542 19 C 5.670263 5.359339 4.752779 4.980997 11.298229 20 C 4.764362 4.266121 3.537184 4.479208 11.388750 21 C 5.778412 4.332115 3.760721 2.408605 9.954181 22 C 7.084289 5.394088 5.047188 1.301525 8.877407 23 C 9.193509 7.256050 7.183716 2.306981 7.768294 24 C 9.300252 7.567234 7.257602 1.376982 6.865845 25 C 10.626950 8.980616 8.586865 2.459327 5.390087 26 C 11.805654 10.039958 9.744849 3.737048 4.831788 27 C 13.039106 11.342127 10.982059 4.876594 3.509241 28 C 13.212417 11.691299 11.193849 5.074559 2.595220 29 C 12.178949 10.804413 10.209474 4.229191 3.510289 30 C 10.852778 9.431021 8.869508 2.845661 4.833025 31 C 14.570684 13.097425 12.564497 6.476492 1.159833 32 H 2.150652 2.100278 3.131275 8.562966 16.160901 33 H 2.150385 3.228120 2.128975 7.341938 14.525106 34 H 5.852852 4.200531 4.460024 4.096892 11.170297 35 H 7.452116 6.933220 6.600135 5.442058 10.772082 36 H 6.027942 4.878731 4.035734 2.571401 9.727539 37 H 10.054196 8.034313 8.076756 3.349824 7.731176 38 H 11.849556 9.953463 9.787611 4.091066 5.633148 39 H 13.949269 12.179287 11.880675 5.839040 3.491191 40 H 12.494389 11.279024 10.588686 4.862114 3.493132 41 H 10.075945 8.806489 8.150534 2.479005 5.649358 42 H 3.933458 3.307650 2.068635 4.962791 12.160920 43 H 4.155118 2.793258 2.085096 5.134243 12.484722 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056599 3.614561 1.517768 0.000000 15 C 4.658312 4.122784 2.692127 1.572099 0.000000 16 C 5.043892 5.040792 3.893802 2.590433 1.479085 17 C 5.771219 5.741018 4.991036 3.827764 2.451106 18 C 6.345648 5.883217 5.310168 4.373755 2.813111 19 C 5.827600 4.972177 4.517281 3.896145 2.435376 20 C 4.883514 3.909809 3.185585 2.686997 1.469433 21 C 5.477262 4.792695 2.598770 1.469024 1.584592 22 C 6.610914 6.176938 3.886066 2.620847 2.680470 23 C 8.506920 8.407932 6.088532 4.794252 4.887764 24 C 8.796814 8.380960 6.046685 4.835978 4.718612 25 C 10.195678 9.652203 7.329820 6.190554 5.946513 26 C 11.283945 10.869290 8.494520 7.334192 7.186323 27 C 12.574849 12.062253 9.703791 8.585244 8.353583 28 C 12.881634 12.172038 9.897569 8.852865 8.474856 29 C 11.949169 11.105987 8.924931 7.939432 7.460817 30 C 10.585365 9.802737 7.597385 6.570192 6.130749 31 C 14.277584 13.508688 11.258776 10.247894 9.829904 32 H 1.080213 3.136533 4.463221 4.873030 5.426494 33 H 3.150503 1.079563 2.876452 4.063525 4.430824 34 H 5.115701 5.456992 4.160560 2.759298 2.219280 35 H 7.404701 6.933293 6.349494 5.375713 3.807095 36 H 5.950308 4.890341 2.756747 2.177707 2.211852 37 H 9.280717 9.331925 7.031397 5.735402 5.865088 38 H 11.217490 10.981422 8.580639 7.388320 7.382912 39 H 13.427808 12.997900 10.609368 9.477104 9.302787 40 H 12.372921 11.386717 9.318742 8.419668 7.841494 41 H 9.908131 8.997589 6.901926 5.948632 5.402164 42 H 4.145740 2.666378 1.086333 2.176649 2.907515 43 H 3.904299 3.175110 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639515 3.734473 4.059044 3.642742 2.644891 22 C 3.100363 4.137604 4.645956 4.582732 3.860395 23 C 4.748862 5.594365 6.315837 6.620384 6.126065 24 C 4.818028 5.538992 5.952684 6.136288 5.728098 25 C 6.054260 6.589448 6.809242 7.017279 6.771097 26 C 7.169433 7.705075 8.034696 8.338877 8.098527 27 C 8.358047 8.781917 8.976254 9.282884 9.144485 28 C 8.590030 8.895828 8.862468 9.090405 9.059044 29 C 7.693815 7.958928 7.776738 7.902308 7.901633 30 C 6.385624 6.755668 6.674010 6.776163 6.670608 31 C 9.946617 10.176132 10.057203 10.289136 10.331890 32 H 5.571641 6.224330 6.926070 6.563654 5.725623 33 H 5.521570 6.133493 6.029427 4.941128 3.929308 34 H 1.082038 2.111833 3.397737 3.856981 3.429581 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478725 4.387715 4.375354 3.699578 2.711159 37 H 5.577782 6.368251 7.177157 7.587425 7.136482 38 H 7.268677 7.894758 8.405313 8.762421 8.441840 39 H 9.242479 9.676299 9.941798 10.298880 10.152359 40 H 8.153971 8.315963 7.947134 7.997363 8.091909 41 H 5.794655 6.125512 5.889235 5.866537 5.780885 42 H 4.305708 5.247929 5.271399 4.269420 2.964861 43 H 4.680010 5.878808 6.294716 5.551956 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093607 4.721436 3.029358 2.508522 1.400482 27 C 7.279005 5.973962 4.410655 3.779733 2.421918 28 C 7.450541 6.309413 5.210179 4.270647 2.794868 29 C 6.490758 5.521083 4.950599 3.765181 2.421881 30 C 5.131198 4.136217 3.768390 2.486044 1.399935 31 C 8.828706 7.727474 6.621497 5.706019 4.230253 32 H 6.302772 7.324385 9.050045 9.460063 10.887564 33 H 5.009488 6.461463 8.796819 8.608596 9.784776 34 H 2.960621 3.076396 4.312602 4.685096 6.013774 35 H 4.893723 5.287763 6.708841 6.258233 6.923948 36 H 1.085133 2.128778 4.479196 3.910628 4.947740 37 H 4.931998 3.482963 1.080081 2.211013 2.943515 38 H 6.288626 4.840912 2.738268 2.738072 2.162428 39 H 8.220253 6.865735 5.072242 4.653621 3.404636 40 H 6.951543 6.156804 5.889978 4.632703 3.404676 41 H 4.481572 3.742414 4.034328 2.678142 2.147181 42 H 2.758271 4.153797 6.487361 6.216879 7.367801 43 H 3.078042 4.113089 6.091156 6.147152 7.433771 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918116 13.235184 13.610267 12.727622 11.354123 33 H 11.055604 12.180034 12.174880 11.039775 9.791906 34 H 6.984628 8.246217 8.652010 7.899970 6.573114 35 H 8.102883 8.923321 8.717249 7.641311 6.671231 36 H 6.251251 7.320117 7.320575 6.249448 4.962142 37 H 2.923501 4.253715 5.283551 5.303804 4.304202 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145007 1.083332 42 H 8.610085 9.730568 9.775288 8.706458 7.439684 43 H 8.502356 9.727600 10.008368 9.124639 7.809184 31 32 33 34 35 31 C 0.000000 32 H 15.019081 0.000000 33 H 13.463589 4.165985 0.000000 34 H 10.039989 5.510456 6.080538 0.000000 35 H 9.822126 7.950833 7.025812 4.190722 0.000000 36 H 8.638329 6.873440 4.873713 3.970075 5.143671 37 H 6.623475 9.745320 9.774920 5.015284 7.510491 38 H 4.583317 11.782591 11.261567 6.924076 8.544013 39 H 2.675138 14.051048 13.152248 9.050223 9.876230 40 H 2.676101 13.192893 11.226405 8.483321 7.734707 41 H 4.596811 10.721466 8.920130 6.136555 5.917575 42 H 11.083069 5.194896 2.573190 4.782276 6.256882 43 H 11.371432 4.811158 3.529799 4.757748 7.318236 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589656 2.280483 0.000000 39 H 8.309994 4.707681 2.454499 0.000000 40 H 6.579968 6.321471 4.956013 4.302101 0.000000 41 H 4.182944 4.775443 4.295504 4.955130 2.476303 42 H 2.492784 7.493907 8.823856 10.686082 8.984425 43 H 3.219975 6.969494 8.507359 10.579530 9.580717 41 42 43 41 H 0.000000 42 H 6.645281 0.000000 43 H 7.209475 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251310 0.0642735 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1519983790 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1178725698 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000003 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2663 2486. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1955 1832. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001712 -0.000000319 0.000000141 2 9 -0.000000110 -0.000002578 -0.000000177 3 9 -0.000001493 0.000001056 -0.000000023 4 8 0.000001511 0.000000496 0.000000177 5 1 0.000001736 0.000000673 0.000000224 6 7 0.000000381 0.000001872 0.000000153 7 7 0.000001375 0.000001357 0.000000234 8 7 0.000000591 0.000001756 0.000000174 9 7 -0.000000055 0.000000069 0.000000060 10 7 -0.000001798 -0.000001389 -0.000000243 11 6 0.000001230 0.000001410 0.000000216 12 6 0.000000010 0.000002092 0.000000166 13 6 0.000000436 0.000001881 0.000000144 14 6 0.000000701 0.000000997 0.000000091 15 6 -0.000000198 0.000000052 -0.000000027 16 6 0.000000142 -0.000000962 -0.000000074 17 6 -0.000000620 -0.000001651 -0.000000182 18 6 -0.000001509 -0.000001479 -0.000000249 19 6 -0.000001715 -0.000000606 -0.000000174 20 6 -0.000001172 0.000000338 -0.000000140 21 6 0.000000025 0.000000654 0.000000066 22 6 0.000000492 0.000000083 0.000000016 23 6 0.000001457 -0.000000672 0.000000084 24 6 0.000000496 -0.000000481 0.000000011 25 6 0.000000036 -0.000000652 -0.000000053 26 6 0.000000593 -0.000000982 0.000000004 27 6 0.000000138 -0.000001147 -0.000000058 28 6 -0.000000923 -0.000001035 -0.000000123 29 6 -0.000001511 -0.000000728 -0.000000175 30 6 -0.000001006 -0.000000504 -0.000000123 31 6 -0.000001360 -0.000001287 -0.000000298 32 1 0.000001742 0.000001063 0.000000227 33 1 -0.000000656 0.000002516 0.000000118 34 1 0.000000901 -0.000001159 0.000000004 35 1 -0.000002034 -0.000002059 -0.000000311 36 1 -0.000000522 0.000001163 0.000000030 37 1 0.000002030 -0.000001059 0.000000096 38 1 0.000001405 -0.000001082 0.000000060 39 1 0.000000569 -0.000001431 -0.000000051 40 1 -0.000002280 -0.000000601 -0.000000261 41 1 -0.000001432 -0.000000257 -0.000000156 42 1 -0.000000289 0.000002198 0.000000136 43 1 0.000000975 0.000002396 0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002578 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000050 Search for a local minimum. Step number 200 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -1.36D-12 DEPred=-4.14D-11 R= 3.29D-02 Trust test= 3.29D-02 RLast= 3.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-6.41862413D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.72268 0.27732 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000498 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 -0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 -0.00000 0.00000 0.00000 0.00000 2.56015 R8 2.49946 0.00000 -0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 -0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 -0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 -0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86817 -0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 0.00000 -0.00000 0.00000 0.00000 2.77605 R23 2.79507 0.00000 -0.00000 0.00000 0.00000 2.79507 R24 2.77683 -0.00000 -0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 -0.00000 -0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 0.00000 -0.00000 0.00000 0.00000 2.54456 R27 2.04476 0.00000 -0.00000 0.00000 0.00000 2.04476 R28 2.73732 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 0.00000 -0.00000 0.00000 0.00000 2.55281 R30 2.05702 0.00000 -0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 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D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 -0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.904253D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702926 5.253405 7.300001 2 9 0 -1.095076 8.018803 3.886715 3 9 0 3.921164 9.708276 4.018122 4 8 0 3.114591 5.637896 4.848968 5 1 0 3.291224 5.419319 3.912276 6 7 0 5.238981 7.464272 0.932053 7 7 0 4.373449 6.037475 2.444550 8 7 0 4.968074 7.082778 3.068131 9 7 0 2.058804 7.509268 8.470580 10 7 0 -0.511779 9.399519 15.388650 11 6 0 4.559847 6.315736 1.166672 12 6 0 5.473092 7.920330 2.151324 13 6 0 4.956319 7.167492 4.518540 14 6 0 3.554953 6.926138 5.049145 15 6 0 2.442653 8.032172 4.944398 16 6 0 1.083262 7.559973 4.602670 17 6 0 0.139100 8.436403 4.210803 18 6 0 0.379466 9.856002 4.369508 19 6 0 1.668229 10.259581 4.336143 20 6 0 2.682321 9.397535 4.456981 21 6 0 3.103903 7.548822 6.300883 22 6 0 2.323043 6.880672 7.361972 23 6 0 1.047614 5.474319 8.868873 24 6 0 1.335576 6.724866 9.341060 25 6 0 0.939873 7.282832 10.648884 26 6 0 0.403902 6.470872 11.656261 27 6 0 0.026684 7.010267 12.875424 28 6 0 0.187845 8.381333 13.106329 29 6 0 0.728808 9.202122 12.110829 30 6 0 1.100451 8.651710 10.894250 31 6 0 -0.199066 8.944605 14.368612 32 1 0 4.193021 5.666435 0.385195 33 1 0 5.989608 8.831709 2.412199 34 1 0 0.852065 6.506222 4.686113 35 1 0 -0.453294 10.488431 4.671900 36 1 0 3.744913 8.323827 6.708299 37 1 0 0.485907 4.683633 9.344138 38 1 0 0.287560 5.404391 11.498616 39 1 0 -0.386073 6.374511 13.650279 40 1 0 0.854226 10.263563 12.291969 41 1 0 1.519876 9.281022 10.118585 42 1 0 5.344825 8.140549 4.805494 43 1 0 5.602131 6.386905 4.928604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208337 0.000000 3 F 5.961307 5.294739 0.000000 4 O 2.854504 4.931121 4.231886 0.000000 5 H 3.745249 5.098784 4.336263 0.977940 0.000000 6 N 7.611989 7.011263 4.036832 4.815694 4.105766 7 N 5.596593 5.992518 4.019387 2.743285 1.925499 8 N 5.649471 6.189347 2.981902 2.948638 2.508287 9 N 2.566286 5.587344 5.303622 4.211033 5.163805 10 N 9.355289 11.599187 12.207998 11.763726 12.728392 11 C 6.848961 6.502094 4.477500 4.013419 3.154570 12 C 6.916322 6.794271 3.014990 4.248449 3.757201 13 C 4.688797 6.143560 2.788825 2.416777 2.489218 14 C 3.360713 4.916090 2.989550 1.376066 1.905919 15 C 3.717204 3.692479 2.419361 2.488608 2.934680 16 C 3.602754 2.338435 3.607019 2.807373 3.151847 17 C 4.703209 1.342615 3.994846 4.134301 4.373534 18 C 5.614556 2.404717 3.562151 5.050071 5.326495 19 C 5.817857 3.585934 2.341109 4.869797 5.122685 20 C 5.120136 4.061384 1.350515 3.804655 4.061240 21 C 2.868782 4.866264 3.246869 2.399961 3.205513 22 C 1.742523 5.005627 4.661616 2.913114 3.869538 23 C 1.714526 5.990612 7.050778 4.523139 5.441017 24 C 2.542846 6.110011 6.627192 4.952301 5.916139 25 C 3.989467 7.099973 7.664065 6.408919 7.374511 26 C 4.706027 8.062808 9.010720 7.374342 8.331367 27 C 6.081258 9.114406 10.044802 8.708764 9.670902 28 C 6.767042 9.315503 9.914331 9.180212 10.145693 29 C 6.299631 8.506636 8.714313 8.433878 9.385726 30 C 4.982980 7.370649 7.506923 7.048778 7.999737 31 C 8.198036 10.560782 11.166563 10.608406 11.573449 32 H 7.361094 6.764485 5.441373 4.592287 3.648919 33 H 7.420950 7.282017 2.761488 4.940041 4.601729 34 H 3.020915 2.591968 4.485391 2.428896 2.780230 35 H 6.241931 2.669731 4.491320 6.024023 6.347782 36 H 3.734610 5.610693 3.030646 3.326957 4.057060 37 H 2.446277 6.588348 8.087921 5.294067 6.157609 38 H 4.433332 8.166265 9.363989 7.229415 8.159336 39 H 6.778409 9.926408 11.065475 9.500543 10.452923 40 H 7.123323 8.915550 8.841437 9.050100 9.981228 41 H 4.919311 6.875128 6.569960 6.601844 7.521215 42 H 5.274618 6.506251 2.259321 3.352478 3.524231 43 H 4.702355 6.971456 3.832248 2.599079 2.703596 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181989 6.620936 6.150789 0.000000 10 N 15.678316 14.237925 13.681786 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410897 12 C 1.322655 2.200078 1.340549 7.194397 14.602516 13 C 3.609829 2.432717 1.452929 4.912334 12.370987 14 C 4.480623 2.871162 2.438414 3.779514 11.382499 15 C 4.923502 3.735778 3.286256 3.585349 10.939867 16 C 5.545501 4.219101 4.204080 3.989359 11.057371 17 C 6.140360 5.177279 5.143636 4.763460 11.238127 18 C 6.414933 5.851369 5.517217 5.014592 11.064546 19 C 5.670260 5.359340 4.752779 4.980998 11.298232 20 C 4.764361 4.266122 3.537184 4.479208 11.388751 21 C 5.778412 4.332116 3.760721 2.408606 9.954182 22 C 7.084288 5.394088 5.047188 1.301525 8.877407 23 C 9.193507 7.256049 7.183715 2.306981 7.768294 24 C 9.300252 7.567234 7.257602 1.376982 6.865845 25 C 10.626950 8.980616 8.586865 2.459327 5.390087 26 C 11.805653 10.039957 9.744848 3.737048 4.831788 27 C 13.039105 11.342126 10.982058 4.876594 3.509241 28 C 13.212417 11.691299 11.193849 5.074559 2.595220 29 C 12.178950 10.804414 10.209476 4.229191 3.510289 30 C 10.852779 9.431022 8.869510 2.845662 4.833025 31 C 14.570684 13.097425 12.564498 6.476492 1.159833 32 H 2.150652 2.100278 3.131275 8.562966 16.160901 33 H 2.150385 3.228120 2.128975 7.341938 14.525106 34 H 5.852850 4.200533 4.460024 4.096891 11.170297 35 H 7.452113 6.933221 6.600134 5.442060 10.772088 36 H 6.027942 4.878731 4.035734 2.571402 9.727540 37 H 10.054194 8.034312 8.076755 3.349824 7.731176 38 H 11.849554 9.953461 9.787608 4.091065 5.633148 39 H 13.949268 12.179286 11.880673 5.839039 3.491191 40 H 12.494391 11.279025 10.588689 4.862115 3.493132 41 H 10.075946 8.806491 8.150536 2.479006 5.649358 42 H 3.933459 3.307650 2.068636 4.962792 12.160921 43 H 4.155119 2.793257 2.085096 5.134244 12.484722 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056599 3.614560 1.517768 0.000000 15 C 4.658313 4.122783 2.692127 1.572100 0.000000 16 C 5.043892 5.040790 3.893802 2.590433 1.479085 17 C 5.771219 5.741015 4.991036 3.827764 2.451106 18 C 6.345647 5.883213 5.310168 4.373755 2.813111 19 C 5.827599 4.972174 4.517280 3.896145 2.435376 20 C 4.883515 3.909808 3.185585 2.686997 1.469433 21 C 5.477262 4.792695 2.598770 1.469024 1.584592 22 C 6.610914 6.176937 3.886067 2.620847 2.680470 23 C 8.506919 8.407931 6.088531 4.794252 4.887765 24 C 8.796813 8.380960 6.046685 4.835978 4.718612 25 C 10.195677 9.652203 7.329820 6.190554 5.946513 26 C 11.283945 10.869289 8.494518 7.334191 7.186324 27 C 12.574848 12.062252 9.703790 8.585244 8.353584 28 C 12.881634 12.172038 9.897569 8.852865 8.474856 29 C 11.949170 11.105989 8.924933 7.939432 7.460816 30 C 10.585366 9.802738 7.597388 6.570193 6.130748 31 C 14.277584 13.508688 11.258776 10.247894 9.829904 32 H 1.080213 3.136532 4.463221 4.873030 5.426494 33 H 3.150503 1.079563 2.876452 4.063524 4.430822 34 H 5.115701 5.456991 4.160560 2.759298 2.219280 35 H 7.404700 6.933289 6.349494 5.375713 3.807095 36 H 5.950308 4.890341 2.756748 2.177707 2.211852 37 H 9.280716 9.331923 7.031396 5.735402 5.865089 38 H 11.217489 10.981419 8.580635 7.388318 7.382914 39 H 13.427808 12.997898 10.609365 9.477103 9.302789 40 H 12.372922 11.386719 9.318746 8.419670 7.841492 41 H 9.908132 8.997591 6.901931 5.948633 5.402161 42 H 4.145740 2.666378 1.086333 2.176649 2.907515 43 H 3.904299 3.175111 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639516 3.734474 4.059045 3.642743 2.644891 22 C 3.100364 4.137605 4.645957 4.582733 3.860396 23 C 4.748865 5.594369 6.315842 6.620388 6.126066 24 C 4.818029 5.538994 5.952687 6.136291 5.728098 25 C 6.054261 6.589451 6.809246 7.017282 6.771098 26 C 7.169436 7.705081 8.034704 8.338882 8.098529 27 C 8.358050 8.781923 8.976262 9.282889 9.144487 28 C 8.590030 8.895830 8.862472 9.090408 9.059045 29 C 7.693812 7.958926 7.776738 7.902309 7.901633 30 C 6.385622 6.755666 6.674009 6.776163 6.670607 31 C 9.946617 10.176135 10.057207 10.289139 10.331891 32 H 5.571641 6.224330 6.926069 6.563654 5.725624 33 H 5.521567 6.133489 6.029422 4.941123 3.929305 34 H 1.082038 2.111833 3.397737 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478725 4.387716 4.375356 3.699579 2.711159 37 H 5.577785 6.368256 7.177163 7.587429 7.136484 38 H 7.268683 7.894768 8.405324 8.762427 8.441842 39 H 9.242483 9.676307 9.941808 10.298886 10.152362 40 H 8.153967 8.315959 7.947131 7.997361 8.091908 41 H 5.794649 6.125505 5.889229 5.866534 5.780883 42 H 4.305708 5.247929 5.271399 4.269420 2.964861 43 H 4.680010 5.878808 6.294716 5.551955 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864041 3.588689 2.539836 1.475911 0.000000 26 C 6.093607 4.721435 3.029358 2.508522 1.400482 27 C 7.279004 5.973961 4.410655 3.779733 2.421918 28 C 7.450541 6.309413 5.210179 4.270646 2.794868 29 C 6.490759 5.521083 4.950599 3.765181 2.421881 30 C 5.131199 4.136218 3.768389 2.486044 1.399935 31 C 8.828706 7.727474 6.621497 5.706019 4.230253 32 H 6.302772 7.324385 9.050044 9.460063 10.887564 33 H 5.009487 6.461462 8.796818 8.608595 9.784776 34 H 2.960620 3.076396 4.312603 4.685095 6.013774 35 H 4.893724 5.287765 6.708847 6.258237 6.923953 36 H 1.085133 2.128778 4.479196 3.910628 4.947741 37 H 4.931998 3.482963 1.080081 2.211013 2.943515 38 H 6.288624 4.840911 2.738269 2.738072 2.162428 39 H 8.220253 6.865735 5.072242 4.653621 3.404636 40 H 6.951545 6.156805 5.889978 4.632703 3.404676 41 H 4.481573 3.742415 4.034327 2.678142 2.147181 42 H 2.758271 4.153797 6.487361 6.216880 7.367801 43 H 3.078042 4.113089 6.091154 6.147152 7.433771 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918115 13.235184 13.610267 12.727622 11.354123 33 H 11.055602 12.180033 12.174880 11.039776 9.791907 34 H 6.984630 8.246219 8.652009 7.899967 6.573111 35 H 8.102892 8.923330 8.717254 7.641311 6.671230 36 H 6.251249 7.320116 7.320576 6.249450 4.962144 37 H 2.923501 4.253715 5.283551 5.303803 4.304201 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145007 1.083332 42 H 8.610083 9.730567 9.775289 8.706461 7.439687 43 H 8.502352 9.727597 10.008368 9.124642 7.809187 31 32 33 34 35 31 C 0.000000 32 H 15.019081 0.000000 33 H 13.463589 4.165985 0.000000 34 H 10.039989 5.510456 6.080536 0.000000 35 H 9.822131 7.950832 7.025807 4.190722 0.000000 36 H 8.638329 6.873440 4.873712 3.970075 5.143673 37 H 6.623474 9.745319 9.774918 5.015286 7.510498 38 H 4.583317 11.782590 11.261564 6.924081 8.544026 39 H 2.675138 14.051047 13.152246 9.050227 9.876242 40 H 2.676101 13.192893 11.226407 8.483317 7.734703 41 H 4.596811 10.721466 8.920133 6.136549 5.917568 42 H 11.083070 5.194896 2.573190 4.782276 6.256882 43 H 11.371432 4.811157 3.529801 4.757747 7.318236 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589653 2.280485 0.000000 39 H 8.309992 4.707682 2.454499 0.000000 40 H 6.579971 6.321470 4.956013 4.302101 0.000000 41 H 4.182949 4.775442 4.295504 4.955130 2.476303 42 H 2.492784 7.493906 8.823852 10.686080 8.984429 43 H 3.219975 6.969492 8.507353 10.579525 9.580722 41 42 43 41 H 0.000000 42 H 6.645287 0.000000 43 H 7.209481 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251310 0.0642735 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1519146674 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1177888597 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000006 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1313. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2426 2271. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2872 575. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 2 cycles NFock= 2 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 0.000001664 -0.000000249 0.000000131 2 9 -0.000000131 -0.000002585 -0.000000200 3 9 -0.000001495 0.000001088 -0.000000012 4 8 0.000001531 0.000000507 0.000000225 5 1 0.000001735 0.000000648 0.000000179 6 7 0.000000406 0.000001800 0.000000217 7 7 0.000001351 0.000001354 0.000000196 8 7 0.000000544 0.000001786 0.000000189 9 7 0.000000084 0.000000022 0.000000042 10 7 -0.000001807 -0.000001356 -0.000000168 11 6 0.000001236 0.000001388 0.000000147 12 6 0.000000036 0.000002165 0.000000161 13 6 0.000000455 0.000001866 0.000000197 14 6 0.000000675 0.000001000 0.000000104 15 6 -0.000000263 0.000000029 -0.000000019 16 6 0.000000154 -0.000000969 -0.000000060 17 6 -0.000000521 -0.000001671 -0.000000173 18 6 -0.000001516 -0.000001475 -0.000000225 19 6 -0.000001818 -0.000000577 -0.000000192 20 6 -0.000001101 0.000000270 -0.000000151 21 6 -0.000000030 0.000000676 0.000000082 22 6 0.000000560 0.000000104 0.000000005 23 6 0.000001401 -0.000000698 0.000000083 24 6 0.000000494 -0.000000488 0.000000004 25 6 0.000000035 -0.000000662 -0.000000063 26 6 0.000000482 -0.000000987 0.000000031 27 6 0.000000054 -0.000001012 -0.000000079 28 6 -0.000000945 -0.000000964 -0.000000008 29 6 -0.000001436 -0.000000831 -0.000000028 30 6 -0.000000940 -0.000000445 -0.000000070 31 6 -0.000001256 -0.000001429 -0.000000599 32 1 0.000001760 0.000001060 0.000000238 33 1 -0.000000666 0.000002512 0.000000115 34 1 0.000000916 -0.000001106 -0.000000004 35 1 -0.000002031 -0.000002054 -0.000000328 36 1 -0.000000552 0.000001160 0.000000020 37 1 0.000001985 -0.000001068 0.000000103 38 1 0.000001302 -0.000001081 0.000000007 39 1 0.000000489 -0.000001422 -0.000000113 40 1 -0.000002179 -0.000000638 -0.000000248 41 1 -0.000001351 -0.000000270 -0.000000128 42 1 -0.000000296 0.000002195 0.000000130 43 1 0.000000985 0.000002406 0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002585 RMS 0.000001005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000406 RMS 0.000000094 Search for a local minimum. Step number 201 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= -2.50D-11 DEPred=-4.90D-12 R= 5.10D+00 Trust test= 5.10D+00 RLast= 1.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.40670544D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.32200 0.67800 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56015 -0.00000 -0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 0.00000 -0.00000 0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 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D109 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 0.00000 0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.458997D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702935 5.253402 7.300003 2 9 0 -1.095079 8.018800 3.886733 3 9 0 3.921160 9.708273 4.018114 4 8 0 3.114595 5.637893 4.848968 5 1 0 3.291222 5.419320 3.912275 6 7 0 5.238982 7.464275 0.932050 7 7 0 4.373440 6.037482 2.444545 8 7 0 4.968073 7.082780 3.068127 9 7 0 2.058810 7.509266 8.470581 10 7 0 -0.511795 9.399527 15.388640 11 6 0 4.559839 6.315744 1.166667 12 6 0 5.473097 7.920329 2.151321 13 6 0 4.956321 7.167492 4.518537 14 6 0 3.554957 6.926136 5.049144 15 6 0 2.442655 8.032169 4.944400 16 6 0 1.083263 7.559970 4.602676 17 6 0 0.139099 8.436400 4.210816 18 6 0 0.379465 9.855999 4.369524 19 6 0 1.668227 10.259577 4.336152 20 6 0 2.682321 9.397533 4.456982 21 6 0 3.103908 7.548820 6.300884 22 6 0 2.323051 6.880670 7.361974 23 6 0 1.047621 5.474317 8.868875 24 6 0 1.335582 6.724864 9.341061 25 6 0 0.939875 7.282832 10.648884 26 6 0 0.403898 6.470874 11.656258 27 6 0 0.026674 7.010270 12.875419 28 6 0 0.187839 8.381337 13.106324 29 6 0 0.728810 9.202123 12.110827 30 6 0 1.100458 8.651710 10.894250 31 6 0 -0.199077 8.944611 14.368604 32 1 0 4.193008 5.666447 0.385189 33 1 0 5.989620 8.831704 2.412197 34 1 0 0.852067 6.506218 4.686118 35 1 0 -0.453294 10.488427 4.671922 36 1 0 3.744918 8.323825 6.708298 37 1 0 0.485913 4.683631 9.344139 38 1 0 0.287552 5.404394 11.498613 39 1 0 -0.386089 6.374516 13.650272 40 1 0 0.854230 10.263564 12.291967 41 1 0 1.519889 9.281020 10.118586 42 1 0 5.344827 8.140549 4.805491 43 1 0 5.602134 6.386905 4.928598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208332 0.000000 3 F 5.961309 5.294737 0.000000 4 O 2.854504 4.931123 4.231886 0.000000 5 H 3.745249 5.098784 4.336260 0.977940 0.000000 6 N 7.611991 7.011275 4.036827 4.815697 4.105770 7 N 5.596593 5.992514 4.019376 2.743285 1.925500 8 N 5.649471 6.189351 2.981898 2.948639 2.508289 9 N 2.566286 5.587335 5.303626 4.211033 5.163804 10 N 9.355288 11.599158 12.208001 11.763727 12.728391 11 C 6.848962 6.502097 4.477489 4.013421 3.154572 12 C 6.916325 6.794284 3.014990 4.248452 3.757205 13 C 4.688797 6.143562 2.788826 2.416778 2.489220 14 C 3.360713 4.916091 2.989551 1.376066 1.905918 15 C 3.717203 3.692479 2.419361 2.488607 2.934677 16 C 3.602752 2.338435 3.607018 2.807373 3.151844 17 C 4.703205 1.342615 3.994845 4.134302 4.373532 18 C 5.614551 2.404717 3.562151 5.050071 5.326494 19 C 5.817853 3.585934 2.341110 4.869797 5.122683 20 C 5.120135 4.061384 1.350514 3.804655 4.061237 21 C 2.868782 4.866262 3.246872 2.399961 3.205513 22 C 1.742523 5.005622 4.661619 2.913114 3.869538 23 C 1.714526 5.990601 7.050780 4.523139 5.441016 24 C 2.542846 6.109998 6.627195 4.952301 5.916138 25 C 3.989467 7.099956 7.664068 6.408919 7.374511 26 C 4.706027 8.062786 9.010723 7.374343 8.331367 27 C 6.081258 9.114381 10.044804 8.708765 9.670902 28 C 6.767042 9.315480 9.914334 9.180213 10.145692 29 C 6.299631 8.506618 8.714316 8.433878 9.385724 30 C 4.982980 7.370634 7.506926 7.048778 7.999736 31 C 8.198036 10.560756 11.166566 10.608406 11.573448 32 H 7.361095 6.764484 5.441360 4.592288 3.648921 33 H 7.420954 7.282035 2.761497 4.940045 4.601733 34 H 3.020913 2.591969 4.485390 2.428897 2.780227 35 H 6.241925 2.669731 4.491320 6.024023 6.347780 36 H 3.734610 5.610691 3.030652 3.326957 4.057060 37 H 2.446277 6.588336 8.087923 5.294067 6.157609 38 H 4.433332 8.166242 9.363992 7.229417 8.159337 39 H 6.778409 9.926380 11.065478 9.500544 10.452923 40 H 7.123323 8.915533 8.841439 9.050100 9.981226 41 H 4.919311 6.875118 6.569963 6.601843 7.521214 42 H 5.274617 6.506253 2.259324 3.352478 3.524233 43 H 4.702355 6.971458 3.832250 2.599079 2.703599 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181990 6.620934 6.150789 0.000000 10 N 15.678317 14.237923 13.681787 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811965 15.410895 12 C 1.322655 2.200077 1.340549 7.194399 14.602519 13 C 3.609829 2.432718 1.452929 4.912335 12.370991 14 C 4.480625 2.871160 2.438414 3.779514 11.382499 15 C 4.923504 3.735770 3.286255 3.585348 10.939862 16 C 5.545507 4.219095 4.204081 3.989355 11.057359 17 C 6.140370 5.177274 5.143638 4.763451 11.238105 18 C 6.414941 5.851363 5.517218 5.014582 11.064521 19 C 5.670266 5.359332 4.752779 4.980991 11.298215 20 C 4.764362 4.266114 3.537182 4.479207 11.388745 21 C 5.778413 4.332113 3.760720 2.408606 9.954182 22 C 7.084290 5.394086 5.047188 1.301525 8.877407 23 C 9.193510 7.256049 7.183716 2.306981 7.768293 24 C 9.300254 7.567232 7.257602 1.376982 6.865845 25 C 10.626951 8.980614 8.586866 2.459327 5.390086 26 C 11.805656 10.039957 9.744851 3.737048 4.831788 27 C 13.039107 11.342126 10.982060 4.876594 3.509241 28 C 13.212418 11.691297 11.193850 5.074559 2.595219 29 C 12.178950 10.804410 10.209475 4.229191 3.510288 30 C 10.852779 9.431019 8.869509 2.845661 4.833025 31 C 14.570685 13.097423 12.564499 6.476492 1.159833 32 H 2.150652 2.100278 3.131275 8.562964 16.160897 33 H 2.150385 3.228120 2.128975 7.341942 14.525112 34 H 5.852856 4.200527 4.460025 4.096888 11.170287 35 H 7.452122 6.933215 6.600136 5.442047 10.772055 36 H 6.027942 4.878729 4.035733 2.571402 9.727542 37 H 10.054197 8.034312 8.076757 3.349824 7.731175 38 H 11.849557 9.953463 9.787612 4.091066 5.633147 39 H 13.949271 12.179286 11.880676 5.839040 3.491191 40 H 12.494389 11.279021 10.588687 4.862114 3.493132 41 H 10.075945 8.806486 8.150534 2.479006 5.649358 42 H 3.933458 3.307650 2.068635 4.962792 12.160924 43 H 4.155117 2.793261 2.085097 5.134246 12.484730 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537229 0.000000 14 C 4.056599 3.614563 1.517768 0.000000 15 C 4.658309 4.122788 2.692126 1.572099 0.000000 16 C 5.043891 5.040798 3.893802 2.590434 1.479085 17 C 5.771219 5.741027 4.991037 3.827764 2.451106 18 C 6.345646 5.883225 5.310169 4.373755 2.813111 19 C 5.827596 4.972183 4.517280 3.896144 2.435375 20 C 4.883509 3.909813 3.185585 2.686997 1.469433 21 C 5.477261 4.792697 2.598770 1.469024 1.584592 22 C 6.610914 6.176940 3.886067 2.620847 2.680470 23 C 8.506919 8.407934 6.088532 4.794252 4.887763 24 C 8.796813 8.380962 6.046686 4.835978 4.718610 25 C 10.195677 9.652206 7.329822 6.190554 5.946511 26 C 11.283945 10.869293 8.494522 7.334193 7.186321 27 C 12.574848 12.062255 9.703794 8.585245 8.353580 28 C 12.881632 12.172041 9.897572 8.852866 8.474852 29 C 11.949167 11.105990 8.924934 7.939432 7.460813 30 C 10.585363 9.802739 7.597388 6.570193 6.130745 31 C 14.277582 13.508691 11.258779 10.247894 9.829899 32 H 1.080213 3.136533 4.463222 4.873028 5.426489 33 H 3.150503 1.079563 2.876451 4.063528 4.430831 34 H 5.115700 5.456998 4.160561 2.759299 2.219280 35 H 7.404700 6.933301 6.349494 5.375712 3.807094 36 H 5.950307 4.890343 2.756748 2.177708 2.211852 37 H 9.280717 9.331926 7.031397 5.735402 5.865087 38 H 11.217490 10.981424 8.580640 7.388320 7.382911 39 H 13.427808 12.997902 10.609370 9.477105 9.302785 40 H 12.372918 11.386719 9.318746 8.419669 7.841489 41 H 9.908128 8.997592 6.901929 5.948632 5.402160 42 H 4.145739 2.666378 1.086333 2.176649 2.907515 43 H 3.904301 3.175108 1.092950 2.120433 3.562225 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775085 2.382838 1.350888 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639515 3.734472 4.059042 3.642741 2.644891 22 C 3.100362 4.137600 4.645952 4.582729 3.860395 23 C 4.748860 5.594360 6.315832 6.620381 6.126064 24 C 4.818024 5.538984 5.952676 6.136283 5.728096 25 C 6.054254 6.589437 6.809230 7.017271 6.771095 26 C 7.169427 7.705064 8.034685 8.338870 8.098525 27 C 8.358039 8.781903 8.976240 9.282875 9.144483 28 C 8.590020 8.895812 8.862450 9.090394 9.059040 29 C 7.693805 7.958911 7.776720 7.902296 7.901629 30 C 6.385616 6.755654 6.673994 6.776153 6.670604 31 C 9.946606 10.176114 10.057184 10.289124 10.331885 32 H 5.571637 6.224327 6.926065 6.563648 5.725615 33 H 5.521579 6.133506 6.029440 4.941139 3.929317 34 H 1.082038 2.111833 3.397737 3.856981 3.429581 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478725 4.387713 4.375352 3.699576 2.711160 37 H 5.577779 6.368246 7.177153 7.587422 7.136482 38 H 7.268673 7.894750 8.405305 8.762415 8.441839 39 H 9.242471 9.676286 9.941784 10.298871 10.152357 40 H 8.153960 8.315945 7.947114 7.997350 8.091904 41 H 5.794646 6.125497 5.889218 5.866526 5.780881 42 H 4.305709 5.247930 5.271400 4.269420 2.964862 43 H 4.680010 5.878809 6.294716 5.551955 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864041 3.588689 2.539836 1.475911 0.000000 26 C 6.093608 4.721436 3.029358 2.508522 1.400482 27 C 7.279005 5.973962 4.410655 3.779733 2.421918 28 C 7.450541 6.309413 5.210178 4.270646 2.794867 29 C 6.490758 5.521083 4.950599 3.765181 2.421881 30 C 5.131198 4.136217 3.768389 2.486044 1.399935 31 C 8.828706 7.727474 6.621496 5.706018 4.230253 32 H 6.302770 7.324384 9.050044 9.460062 10.887562 33 H 5.009491 6.461466 8.796822 8.608600 9.784780 34 H 2.960621 3.076395 4.312600 4.685091 6.013768 35 H 4.893720 5.287758 6.708835 6.258222 6.923932 36 H 1.085133 2.128778 4.479197 3.910629 4.947742 37 H 4.931998 3.482963 1.080081 2.211013 2.943515 38 H 6.288626 4.840912 2.738268 2.738072 2.162428 39 H 8.220254 6.865735 5.072242 4.653621 3.404636 40 H 6.951544 6.156804 5.889978 4.632703 3.404676 41 H 4.481572 3.742414 4.034328 2.678142 2.147181 42 H 2.758271 4.153797 6.487362 6.216880 7.367802 43 H 3.078042 4.113090 6.091157 6.147155 7.433775 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918114 13.235182 13.610264 12.727618 11.354119 33 H 11.055608 12.180039 12.174885 11.039780 9.791911 34 H 6.984622 8.246210 8.652001 7.899962 6.573107 35 H 8.102867 8.923302 8.717226 7.641287 6.671210 36 H 6.251252 7.320119 7.320578 6.249451 4.962144 37 H 2.923501 4.253714 5.283550 5.303803 4.304202 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145007 1.083332 42 H 8.610087 9.730571 9.775292 8.706462 7.439687 43 H 8.502360 9.727605 10.008374 9.124645 7.809189 31 32 33 34 35 31 C 0.000000 32 H 15.019077 0.000000 33 H 13.463594 4.165985 0.000000 34 H 10.039980 5.510453 6.080546 0.000000 35 H 9.822100 7.950829 7.025825 4.190723 0.000000 36 H 8.638331 6.873438 4.873716 3.970075 5.143667 37 H 6.623474 9.745320 9.774922 5.015282 7.510485 38 H 4.583317 11.782591 11.261571 6.924072 8.544001 39 H 2.675138 14.051046 13.152252 9.050217 9.876211 40 H 2.676101 13.192887 11.226410 8.483312 7.734680 41 H 4.596810 10.721461 8.920135 6.136548 5.917553 42 H 11.083073 5.194895 2.573190 4.782277 6.256882 43 H 11.371439 4.811160 3.529796 4.757748 7.318235 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589657 2.280483 0.000000 39 H 8.309995 4.707680 2.454499 0.000000 40 H 6.579971 6.321471 4.956013 4.302101 0.000000 41 H 4.182947 4.775443 4.295504 4.955130 2.476303 42 H 2.492784 7.493907 8.823857 10.686085 8.984429 43 H 3.219975 6.969495 8.507362 10.579535 9.580724 41 42 43 41 H 0.000000 42 H 6.645285 0.000000 43 H 7.209480 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251314 0.0642735 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1523216305 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1181958118 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000014 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1874 1313. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2704 1732. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001654 -0.000000319 0.000000096 2 9 -0.000000146 -0.000002604 -0.000000214 3 9 -0.000001399 0.000001083 -0.000000027 4 8 0.000001541 0.000000531 0.000000192 5 1 0.000001745 0.000000654 0.000000198 6 7 0.000000407 0.000001904 0.000000125 7 7 0.000001402 0.000001316 0.000000251 8 7 0.000000592 0.000001776 0.000000141 9 7 0.000000004 0.000000003 0.000000031 10 7 -0.000001713 -0.000001443 -0.000000293 11 6 0.000001254 0.000001375 0.000000258 12 6 -0.000000037 0.000002104 0.000000182 13 6 0.000000374 0.000001884 0.000000129 14 6 0.000000670 0.000000982 0.000000129 15 6 -0.000000297 0.000000008 -0.000000004 16 6 0.000000118 -0.000000931 -0.000000042 17 6 -0.000000454 -0.000001625 -0.000000173 18 6 -0.000001540 -0.000001516 -0.000000265 19 6 -0.000001896 -0.000000515 -0.000000241 20 6 -0.000001123 0.000000238 -0.000000027 21 6 0.000000046 0.000000629 0.000000082 22 6 0.000000472 0.000000142 0.000000060 23 6 0.000001453 -0.000000675 0.000000064 24 6 0.000000516 -0.000000402 0.000000003 25 6 0.000000009 -0.000000640 -0.000000047 26 6 0.000000563 -0.000000967 -0.000000057 27 6 0.000000099 -0.000001257 -0.000000096 28 6 -0.000000866 -0.000001084 -0.000000209 29 6 -0.000001404 -0.000000667 -0.000000243 30 6 -0.000000982 -0.000000558 -0.000000152 31 6 -0.000001502 -0.000001137 -0.000000021 32 1 0.000001772 0.000001056 0.000000228 33 1 -0.000000678 0.000002516 0.000000112 34 1 0.000000915 -0.000001104 -0.000000007 35 1 -0.000001996 -0.000002068 -0.000000339 36 1 -0.000000532 0.000001160 0.000000021 37 1 0.000002014 -0.000001080 0.000000104 38 1 0.000001350 -0.000001069 0.000000044 39 1 0.000000527 -0.000001429 -0.000000037 40 1 -0.000002225 -0.000000598 -0.000000223 41 1 -0.000001402 -0.000000267 -0.000000136 42 1 -0.000000293 0.000002205 0.000000141 43 1 0.000000988 0.000002390 0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002604 RMS 0.000001009 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 0.000000042 Search for a local minimum. Step number 202 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= 4.73D-11 DEPred=-7.46D-12 R=-6.34D+00 Trust test=-6.34D+00 RLast= 3.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-4.59072402D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846758D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 -0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 -0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 0.00000 -0.00000 -0.00000 2.79507 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54456 -0.00000 0.00000 0.00000 0.00000 2.54456 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 0.00000 -0.00000 -0.00000 2.73732 R29 2.55281 -0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 -0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 -0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94977 0.00000 0.00000 0.00000 0.00000 1.94977 A9 2.00075 0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 -0.00000 0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 -0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 -0.00000 0.00000 -0.00000 -0.00000 1.90511 A18 1.96091 -0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87636 0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 -0.00000 0.00000 -0.00000 -0.00000 2.00703 A23 2.00702 0.00000 0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 -0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 -0.00000 0.00000 0.00000 0.00000 2.11061 A26 2.02757 0.00000 0.00000 -0.00000 -0.00000 2.02757 A27 2.16568 -0.00000 0.00000 -0.00000 -0.00000 2.16568 A28 1.94970 -0.00000 0.00000 0.00000 0.00000 1.94971 A29 2.07594 0.00000 0.00000 0.00000 0.00000 2.07594 A30 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A31 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A32 2.08227 -0.00000 0.00000 0.00000 0.00000 2.08227 A33 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A34 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A36 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A37 2.03575 0.00000 0.00000 0.00000 0.00000 2.03575 A38 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A39 2.16898 -0.00000 0.00000 -0.00000 -0.00000 2.16897 A40 2.12818 -0.00000 0.00000 -0.00000 -0.00000 2.12817 A41 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06145 A42 2.11561 0.00000 0.00000 -0.00000 -0.00000 2.11561 A43 2.10084 -0.00000 0.00000 0.00000 0.00000 2.10084 A44 2.19278 0.00000 0.00000 0.00000 0.00000 2.19278 A45 2.02782 -0.00000 0.00000 -0.00000 -0.00000 2.02782 A46 2.13210 0.00000 0.00000 0.00000 0.00000 2.13211 A47 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92843 A48 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94508 A49 1.99223 0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19564 0.00000 0.00000 0.00000 0.00000 2.19564 A51 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A52 1.93193 0.00000 0.00000 0.00000 0.00000 1.93193 A53 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A54 2.24859 -0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99686 -0.00000 0.00000 -0.00000 -0.00000 1.99686 A56 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A57 2.20841 0.00000 0.00000 0.00000 0.00000 2.20841 A58 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A59 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 0.00000 0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A62 2.10217 -0.00000 0.00000 0.00000 0.00000 2.10217 A63 2.07330 -0.00000 0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 -0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 0.00000 0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A67 2.09649 -0.00000 0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 -0.00000 0.00000 0.00000 0.00000 2.08892 A71 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A72 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09956 A73 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A74 2.07937 -0.00000 0.00000 0.00000 0.00000 2.07937 A75 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 -0.00000 0.00000 0.00000 0.00000 3.14138 A77 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D2 3.13355 -0.00000 0.00000 0.00000 0.00000 3.13355 D3 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D4 3.12251 0.00000 0.00000 0.00000 0.00000 3.12251 D5 -0.85006 -0.00000 0.00000 -0.00000 -0.00000 -0.85006 D6 1.68446 -0.00000 0.00000 -0.00000 -0.00000 1.68446 D7 2.90723 0.00000 0.00000 -0.00000 -0.00000 2.90723 D8 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D9 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D10 0.00716 -0.00000 0.00000 -0.00000 -0.00000 0.00716 D11 -3.13134 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D12 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D13 3.11911 0.00000 0.00000 -0.00000 -0.00000 3.11911 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13676 -0.00000 0.00000 -0.00000 -0.00000 -3.13676 D16 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D17 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D18 -3.12112 -0.00000 0.00000 0.00000 0.00000 -3.12111 D19 0.01753 -0.00000 0.00000 0.00000 0.00000 0.01754 D20 -0.84122 -0.00000 0.00000 -0.00001 -0.00001 -0.84123 D21 -2.99318 -0.00000 0.00000 -0.00001 -0.00001 -2.99318 D22 1.21681 -0.00000 0.00000 -0.00001 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-0.00000 -2.58420 D41 2.44759 -0.00000 0.00000 -0.00001 -0.00001 2.44758 D42 -0.10265 0.00000 0.00000 -0.00001 -0.00001 -0.10266 D43 0.07933 -0.00000 0.00000 0.00001 0.00001 0.07933 D44 2.67346 -0.00000 0.00000 0.00000 0.00000 2.67346 D45 -2.39486 -0.00000 0.00000 0.00001 0.00001 -2.39485 D46 0.19927 -0.00000 0.00000 0.00000 0.00000 0.19927 D47 -2.89190 0.00000 0.00000 0.00001 0.00001 -2.89190 D48 0.26651 0.00000 0.00000 0.00000 0.00000 0.26651 D49 -0.27041 0.00000 0.00000 0.00000 0.00000 -0.27040 D50 2.88801 -0.00000 0.00000 0.00000 0.00000 2.88801 D51 2.28728 0.00000 0.00000 0.00001 0.00001 2.28729 D52 -0.83749 0.00000 0.00000 0.00000 0.00000 -0.83749 D53 0.05087 -0.00000 0.00000 -0.00001 -0.00001 0.05086 D54 3.08345 -0.00000 0.00000 -0.00001 -0.00001 3.08344 D55 -2.52204 0.00000 0.00000 -0.00000 -0.00000 -2.52204 D56 0.51054 -0.00000 0.00000 -0.00000 -0.00000 0.51054 D57 1.21010 -0.00000 0.00000 -0.00001 -0.00001 1.21009 D58 -2.04050 -0.00000 0.00000 -0.00001 -0.00001 -2.04051 D59 -0.22673 -0.00000 0.00000 -0.00000 -0.00000 -0.22674 D60 -2.56738 -0.00000 0.00000 -0.00000 -0.00000 -2.56738 D61 2.28238 -0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 -0.00000 0.00000 0.00000 0.00000 -0.05827 D63 3.13135 -0.00000 0.00000 -0.00000 -0.00000 3.13135 D64 -0.20465 -0.00000 0.00000 -0.00000 -0.00000 -0.20465 D65 -0.02725 0.00000 0.00000 0.00000 0.00000 -0.02725 D66 2.91993 0.00000 0.00000 0.00000 0.00000 2.91993 D67 -2.84012 0.00000 0.00000 -0.00000 -0.00000 -2.84012 D68 0.47926 0.00000 0.00000 -0.00000 -0.00000 0.47926 D69 0.49219 -0.00000 0.00000 -0.00000 -0.00000 0.49219 D70 -2.47161 -0.00000 0.00000 -0.00000 -0.00000 -2.47161 D71 -0.25770 0.00000 0.00000 0.00000 0.00000 -0.25770 D72 2.69418 0.00000 0.00000 -0.00000 -0.00000 2.69418 D73 2.77575 -0.00000 0.00000 0.00000 0.00000 2.77576 D74 -0.25340 0.00000 0.00000 0.00000 0.00000 -0.25339 D75 -0.06642 -0.00000 0.00000 -0.00004 -0.00004 -0.06646 D76 3.05897 -0.00000 0.00000 -0.00004 -0.00004 3.05893 D77 1.26689 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0.00000 0.00000 0.00000 -0.00685 D96 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 0.00000 0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 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 0.000044 0.000004 NO Predicted change in Energy=-2.027037D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702881 5.253425 7.299987 2 9 0 -1.095076 8.018757 3.886644 3 9 0 3.921144 9.708283 4.018122 4 8 0 3.114598 5.637900 4.848979 5 1 0 3.291238 5.419321 3.912290 6 7 0 5.239005 7.464276 0.932072 7 7 0 4.373470 6.037480 2.444568 8 7 0 4.968083 7.082789 3.068149 9 7 0 2.058791 7.509275 8.470582 10 7 0 -0.511709 9.399503 15.388688 11 6 0 4.559876 6.315737 1.166690 12 6 0 5.473104 7.920340 2.151342 13 6 0 4.956316 7.167510 4.518558 14 6 0 3.554947 6.926148 5.049151 15 6 0 2.442636 8.032169 4.944384 16 6 0 1.083256 7.559954 4.602638 17 6 0 0.139091 8.436372 4.210750 18 6 0 0.379439 9.855974 4.369451 19 6 0 1.668198 10.259566 4.336104 20 6 0 2.682297 9.397532 4.456963 21 6 0 3.103876 7.548836 6.300880 22 6 0 2.323017 6.880685 7.361968 23 6 0 1.047578 5.474336 8.868864 24 6 0 1.335558 6.724875 9.341059 25 6 0 0.939870 7.282835 10.648891 26 6 0 0.403866 6.470880 11.656253 27 6 0 0.026665 7.010270 12.875424 28 6 0 0.187879 8.381326 13.106352 29 6 0 0.728876 9.202110 12.110867 30 6 0 1.100501 8.651704 10.894280 31 6 0 -0.199012 8.944593 14.368643 32 1 0 4.193061 5.666430 0.385212 33 1 0 5.989612 8.831723 2.412218 34 1 0 0.852068 6.506201 4.686082 35 1 0 -0.453332 10.488397 4.671826 36 1 0 3.744873 8.323851 6.708296 37 1 0 0.485866 4.683651 9.344125 38 1 0 0.287481 5.404407 11.498591 39 1 0 -0.386119 6.374517 13.650268 40 1 0 0.854335 10.263543 12.292024 41 1 0 1.519952 9.281012 10.118625 42 1 0 5.344811 8.140572 4.805510 43 1 0 5.602129 6.386930 4.928630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208314 0.000000 3 F 5.961299 5.294738 0.000000 4 O 2.854506 4.931118 4.231887 0.000000 5 H 3.745250 5.098772 4.336264 0.977940 0.000000 6 N 7.611989 7.011243 4.036834 4.815695 4.105769 7 N 5.596596 5.992499 4.019387 2.743286 1.925501 8 N 5.649476 6.189335 2.981904 2.948639 2.508288 9 N 2.566286 5.587391 5.303621 4.211031 5.163804 10 N 9.355290 11.599301 12.208001 11.763725 12.728393 11 C 6.848960 6.502070 4.477501 4.013421 3.154572 12 C 6.916326 6.794258 3.014994 4.248450 3.757203 13 C 4.688807 6.143556 2.788825 2.416777 2.489219 14 C 3.360716 4.916089 2.989548 1.376067 1.905918 15 C 3.717193 3.692479 2.419361 2.488606 2.934676 16 C 3.602736 2.338434 3.607019 2.807371 3.151838 17 C 4.703188 1.342615 3.994846 4.134299 4.373524 18 C 5.614535 2.404717 3.562151 5.050069 5.326488 19 C 5.817840 3.585934 2.341109 4.869797 5.122681 20 C 5.120124 4.061384 1.350514 3.804655 4.061237 21 C 2.868783 4.866268 3.246863 2.399960 3.205512 22 C 1.742523 5.005641 4.661612 2.913113 3.869537 23 C 1.714526 5.990622 7.050772 4.523141 5.441017 24 C 2.542846 6.110054 6.627190 4.952301 5.916139 25 C 3.989468 7.100040 7.664065 6.408918 7.374512 26 C 4.706027 8.062851 9.010720 7.374341 8.331367 27 C 6.081259 9.114468 10.044802 8.708763 9.670902 28 C 6.767043 9.315602 9.914333 9.180211 10.145694 29 C 6.299632 8.506760 8.714316 8.433877 9.385727 30 C 4.982981 7.370762 7.506925 7.048777 7.999738 31 C 8.198038 10.560890 11.166566 10.608404 11.573449 32 H 7.361092 6.764455 5.441374 4.592288 3.648920 33 H 7.420955 7.282009 2.761494 4.940043 4.601731 34 H 3.020899 2.591968 4.485391 2.428894 2.780218 35 H 6.241908 2.669731 4.491319 6.024021 6.347774 36 H 3.734615 5.610696 3.030636 3.326957 4.057060 37 H 2.446276 6.588353 8.087915 5.294068 6.157610 38 H 4.433332 8.166274 9.363988 7.229416 8.159335 39 H 6.778409 9.926454 11.065475 9.500542 10.452922 40 H 7.123324 8.915698 8.841441 9.050099 9.981229 41 H 4.919313 6.875264 6.569964 6.601843 7.521218 42 H 5.274627 6.506251 2.259320 3.352478 3.524232 43 H 4.702372 6.971453 3.832248 2.599077 2.703597 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181988 6.620934 6.150785 0.000000 10 N 15.678315 14.237922 13.681775 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811965 15.410899 12 C 1.322655 2.200078 1.340549 7.194394 14.602508 13 C 3.609829 2.432717 1.452929 4.912327 12.370967 14 C 4.480622 2.871161 2.438414 3.779512 11.382495 15 C 4.923498 3.735772 3.286254 3.585363 10.939892 16 C 5.545490 4.219088 4.204073 3.989390 11.057429 17 C 6.140344 5.177263 5.143627 4.763500 11.238214 18 C 6.414918 5.851356 5.517210 5.014629 11.064632 19 C 5.670251 5.359331 4.752775 4.981022 11.298288 20 C 4.764356 4.266117 3.537182 4.479221 11.388779 21 C 5.778410 4.332114 3.760721 2.408605 9.954179 22 C 7.084287 5.394087 5.047188 1.301525 8.877407 23 C 9.193508 7.256051 7.183717 2.306980 7.768296 24 C 9.300252 7.567233 7.257600 1.376982 6.865846 25 C 10.626950 8.980615 8.586861 2.459327 5.390087 26 C 11.805654 10.039957 9.744848 3.737050 4.831788 27 C 13.039106 11.342125 10.982055 4.876595 3.509242 28 C 13.212416 11.691297 11.193841 5.074559 2.595220 29 C 12.178948 10.804411 10.209464 4.229189 3.510288 30 C 10.852778 9.431019 8.869499 2.845658 4.833025 31 C 14.570683 13.097423 12.564488 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562966 16.160909 33 H 2.150385 3.228120 2.128975 7.341935 14.525093 34 H 5.852838 4.200519 4.460016 4.096924 11.170356 35 H 7.452098 6.933207 6.600128 5.442103 10.772197 36 H 6.027940 4.878730 4.035734 2.571393 9.727524 37 H 10.054195 8.034314 8.076758 3.349824 7.731180 38 H 11.849556 9.953463 9.787613 4.091069 5.633147 39 H 13.949269 12.179285 11.880672 5.839041 3.491191 40 H 12.494388 11.279021 10.588673 4.862111 3.493132 41 H 10.075944 8.806488 8.150522 2.479001 5.649358 42 H 3.933459 3.307650 2.068636 4.962783 12.160896 43 H 4.155119 2.793257 2.085096 5.134231 12.484687 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056598 3.614560 1.517768 0.000000 15 C 4.658306 4.122781 2.692128 1.572099 0.000000 16 C 5.043878 5.040783 3.893800 2.590433 1.479085 17 C 5.771199 5.741006 4.991034 3.827763 2.451106 18 C 6.345630 5.883206 5.310167 4.373755 2.813111 19 C 5.827587 4.972170 4.517280 3.896144 2.435376 20 C 4.883509 3.909806 3.185585 2.686996 1.469433 21 C 5.477260 4.792695 2.598772 1.469024 1.584592 22 C 6.610913 6.176937 3.886066 2.620847 2.680473 23 C 8.506920 8.407932 6.088533 4.794254 4.887764 24 C 8.796814 8.380958 6.046680 4.835977 4.718622 25 C 10.195678 9.652200 7.329811 6.190553 5.946529 26 C 11.283945 10.869289 8.494515 7.334193 7.186334 27 C 12.574849 12.062250 9.703783 8.585244 8.353598 28 C 12.881636 12.172032 9.897553 8.852863 8.474878 29 C 11.949172 11.105979 8.924909 7.939428 7.460845 30 C 10.585368 9.802730 7.597366 6.570189 6.130775 31 C 14.277586 13.508680 11.258757 10.247891 9.829928 32 H 1.080213 3.136532 4.463221 4.873028 5.426486 33 H 3.150503 1.079563 2.876452 4.063524 4.430823 34 H 5.115685 5.456983 4.160558 2.759299 2.219280 35 H 7.404682 6.933282 6.349494 5.375713 3.807095 36 H 5.950306 4.890340 2.756750 2.177707 2.211851 37 H 9.280717 9.331925 7.031400 5.735403 5.865087 38 H 11.217489 10.981424 8.580642 7.388322 7.382917 39 H 13.427808 12.997898 10.609363 9.477104 9.302799 40 H 12.372924 11.386705 9.318715 8.419663 7.841527 41 H 9.908135 8.997580 6.901901 5.948627 5.402196 42 H 4.145739 2.666378 1.086333 2.176649 2.907518 43 H 3.904299 3.175110 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639519 3.734477 4.059047 3.642743 2.644889 22 C 3.100374 4.137617 4.645966 4.582738 3.860396 23 C 4.748870 5.594375 6.315844 6.620386 6.126063 24 C 4.818055 5.539028 5.952717 6.136308 5.728107 25 C 6.054299 6.589504 6.809295 7.017313 6.771113 26 C 7.169459 7.705114 8.034734 8.338901 8.098538 27 C 8.358082 8.781970 8.976306 9.282917 9.144501 28 C 8.590082 8.895906 8.862546 9.090456 9.059069 29 C 7.693878 7.959023 7.776835 7.902372 7.901664 30 C 6.385685 6.755756 6.674098 6.776221 6.670636 31 C 9.946673 10.176217 10.057289 10.289192 10.331917 32 H 5.571624 6.224306 6.926049 6.563640 5.725616 33 H 5.521564 6.133484 6.029419 4.941123 3.929307 34 H 1.082038 2.111833 3.397737 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478727 4.387718 4.375357 3.699577 2.711155 37 H 5.577786 6.368257 7.177160 7.587425 7.136480 38 H 7.268687 7.894774 8.405329 8.762430 8.441844 39 H 9.242507 9.676341 9.941840 10.298906 10.152372 40 H 8.154045 8.316076 7.947251 7.997440 8.091947 41 H 5.794727 6.125617 5.889343 5.866609 5.780921 42 H 4.305709 5.247930 5.271402 4.269423 2.964864 43 H 4.680008 5.878806 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539836 1.475911 0.000000 26 C 6.093609 4.721437 3.029357 2.508523 1.400482 27 C 7.279005 5.973963 4.410655 3.779734 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490754 5.521082 4.950601 3.765181 2.421881 30 C 5.131194 4.136216 3.768392 2.486044 1.399935 31 C 8.828704 7.727474 6.621499 5.706019 4.230254 32 H 6.302769 7.324383 9.050045 9.460065 10.887567 33 H 5.009488 6.461462 8.796820 8.608593 9.784771 34 H 2.960625 3.076410 4.312614 4.685125 6.013815 35 H 4.893727 5.287775 6.708850 6.258272 6.924012 36 H 1.085133 2.128777 4.479196 3.910623 4.947732 37 H 4.931998 3.482963 1.080081 2.211013 2.943517 38 H 6.288629 4.840915 2.738266 2.738073 2.162428 39 H 8.220255 6.865737 5.072241 4.653622 3.404636 40 H 6.951538 6.156802 5.889981 4.632703 3.404676 41 H 4.481565 3.742412 4.034331 2.678142 2.147181 42 H 2.758273 4.153797 6.487363 6.216874 7.367789 43 H 3.078045 4.113089 6.091158 6.147143 7.433753 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918116 13.235186 13.610273 12.727631 11.354130 33 H 11.055602 12.180030 12.174871 11.039761 9.791894 34 H 6.984656 8.246254 8.652063 7.900034 6.573174 35 H 8.102928 8.923385 8.717346 7.641432 6.671339 36 H 6.251249 7.320112 7.320563 6.249428 4.962122 37 H 2.923499 4.253715 5.283554 5.303808 4.304206 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145007 1.083332 42 H 8.610081 9.730559 9.775269 8.706432 7.439660 43 H 8.502347 9.727584 10.008339 9.124602 7.809150 31 32 33 34 35 31 C 0.000000 32 H 15.019088 0.000000 33 H 13.463578 4.165985 0.000000 34 H 10.040046 5.510438 6.080532 0.000000 35 H 9.822233 7.950810 7.025804 4.190722 0.000000 36 H 8.638314 6.873438 4.873713 3.970079 5.143675 37 H 6.623478 9.745320 9.774920 5.015292 7.510495 38 H 4.583317 11.782589 11.261571 6.924088 8.544032 39 H 2.675138 14.051048 13.152246 9.050253 9.876281 40 H 2.676101 13.192903 11.226386 8.483394 7.734854 41 H 4.596811 10.721476 8.920114 6.136626 5.917707 42 H 11.083048 5.194896 2.573190 4.782277 6.256886 43 H 11.371400 4.811158 3.529800 4.757745 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589662 2.280476 0.000000 39 H 8.309992 4.707680 2.454498 0.000000 40 H 6.579942 6.321477 4.956013 4.302101 0.000000 41 H 4.182915 4.775448 4.295504 4.955130 2.476303 42 H 2.492787 7.493909 8.823861 10.686077 8.984391 43 H 3.219980 6.969498 8.507363 10.579519 9.580670 41 42 43 41 H 0.000000 42 H 6.645250 0.000000 43 H 7.209433 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251297 0.0642732 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1510919000 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1169661105 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000014 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 2355 1846. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3015 2938. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001718 -0.000000256 0.000000168 2 9 -0.000000157 -0.000002572 -0.000000218 3 9 -0.000001365 0.000001168 -0.000000027 4 8 0.000001584 0.000000631 0.000000160 5 1 0.000001758 0.000000555 0.000000195 6 7 0.000000457 0.000001795 0.000000272 7 7 0.000001341 0.000001354 0.000000133 8 7 0.000000615 0.000001846 0.000000249 9 7 -0.000000018 0.000000023 -0.000000097 10 7 -0.000001804 -0.000001411 -0.000000278 11 6 0.000001203 0.000001308 0.000000136 12 6 -0.000000042 0.000002245 0.000000105 13 6 0.000000527 0.000001922 0.000000231 14 6 0.000000371 0.000000695 0.000000158 15 6 -0.000000138 0.000000299 -0.000000006 16 6 0.000000150 -0.000000943 -0.000000036 17 6 -0.000000454 -0.000001760 -0.000000138 18 6 -0.000001499 -0.000001412 -0.000000221 19 6 -0.000001777 -0.000000553 -0.000000159 20 6 -0.000001371 0.000000068 -0.000000202 21 6 0.000000148 0.000000697 -0.000000034 22 6 0.000000538 0.000000193 0.000000050 23 6 0.000001425 -0.000000745 0.000000116 24 6 0.000000482 -0.000000509 0.000000050 25 6 0.000000044 -0.000000684 -0.000000027 26 6 0.000000567 -0.000000999 -0.000000011 27 6 0.000000109 -0.000001250 -0.000000085 28 6 -0.000000922 -0.000001048 -0.000000201 29 6 -0.000001418 -0.000000673 -0.000000249 30 6 -0.000000999 -0.000000473 -0.000000098 31 6 -0.000001336 -0.000001223 -0.000000141 32 1 0.000001745 0.000001059 0.000000244 33 1 -0.000000679 0.000002506 0.000000136 34 1 0.000000919 -0.000001081 0.000000018 35 1 -0.000002035 -0.000002069 -0.000000351 36 1 -0.000000547 0.000001113 0.000000058 37 1 0.000001973 -0.000001057 0.000000112 38 1 0.000001352 -0.000001063 0.000000044 39 1 0.000000530 -0.000001428 -0.000000056 40 1 -0.000002256 -0.000000604 -0.000000242 41 1 -0.000001425 -0.000000258 -0.000000135 42 1 -0.000000296 0.000002182 0.000000113 43 1 0.000000979 0.000002410 0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002572 RMS 0.000001010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000029 Search for a local minimum. Step number 203 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= -5.00D-11 DEPred=-2.03D-11 R= 2.47D+00 Trust test= 2.47D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-7.93335420D-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= 2.09846790D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 -0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 -0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54456 -0.00000 0.00000 0.00000 0.00000 2.54456 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 0.00000 0.00000 -0.00000 -0.00000 2.73732 R29 2.55281 -0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 -0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86583 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 -0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94977 0.00000 0.00000 0.00000 0.00000 1.94977 A9 2.00075 -0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 0.00000 0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88917 -0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 -0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00703 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 -0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A26 2.02757 -0.00000 0.00000 -0.00000 -0.00000 2.02757 A27 2.16568 0.00000 0.00000 0.00000 0.00000 2.16568 A28 1.94971 -0.00000 0.00000 0.00000 0.00000 1.94971 A29 2.07594 -0.00000 0.00000 -0.00000 -0.00000 2.07594 A30 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A31 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A32 2.08227 -0.00000 0.00000 0.00000 0.00000 2.08227 A33 2.10190 0.00000 0.00000 -0.00000 -0.00000 2.10190 A34 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A35 2.07580 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A36 2.08248 -0.00000 0.00000 0.00000 0.00000 2.08248 A37 2.03575 -0.00000 0.00000 0.00000 0.00000 2.03576 A38 2.06335 -0.00000 0.00000 -0.00000 -0.00000 2.06335 A39 2.16897 0.00000 0.00000 -0.00000 -0.00000 2.16897 A40 2.12817 0.00000 0.00000 -0.00000 -0.00000 2.12817 A41 2.06145 0.00000 0.00000 -0.00000 -0.00000 2.06145 A42 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11561 A43 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 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0.00000 2.10217 A63 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A64 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A65 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A66 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A67 2.09649 0.00000 0.00000 0.00000 0.00000 2.09649 A68 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A69 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A70 2.08892 -0.00000 0.00000 -0.00000 -0.00000 2.08892 A71 2.09471 0.00000 0.00000 -0.00000 -0.00000 2.09471 A72 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A73 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A74 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A75 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A77 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00733 0.00000 0.00000 -0.00000 -0.00000 0.00733 D2 3.13355 0.00000 0.00000 -0.00000 -0.00000 3.13355 D3 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D4 3.12251 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-2.58420 D41 2.44758 0.00000 0.00000 0.00000 0.00000 2.44758 D42 -0.10266 0.00000 0.00000 0.00000 0.00000 -0.10266 D43 0.07933 -0.00000 0.00000 0.00000 0.00000 0.07933 D44 2.67346 -0.00000 0.00000 -0.00000 -0.00000 2.67346 D45 -2.39485 -0.00000 0.00000 -0.00000 -0.00000 -2.39485 D46 0.19927 -0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89190 -0.00000 0.00000 0.00000 0.00000 -2.89189 D48 0.26651 -0.00000 0.00000 0.00000 0.00000 0.26651 D49 -0.27040 0.00000 0.00000 0.00000 0.00000 -0.27040 D50 2.88801 0.00000 0.00000 0.00000 0.00000 2.88801 D51 2.28729 0.00000 0.00000 0.00000 0.00000 2.28729 D52 -0.83749 0.00000 0.00000 0.00000 0.00000 -0.83749 D53 0.05086 -0.00000 0.00000 -0.00000 -0.00000 0.05086 D54 3.08344 0.00000 0.00000 -0.00000 -0.00000 3.08344 D55 -2.52204 -0.00000 0.00000 -0.00000 -0.00000 -2.52205 D56 0.51054 0.00000 0.00000 -0.00000 -0.00000 0.51054 D57 1.21009 -0.00000 0.00000 -0.00000 -0.00000 1.21009 D58 -2.04051 0.00000 0.00000 -0.00000 -0.00000 -2.04052 D59 -0.22674 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0.00000 0.00000 0.00000 1.26685 D78 -1.89094 -0.00000 0.00000 0.00000 0.00000 -1.89094 D79 -2.68232 -0.00000 0.00000 0.00000 0.00000 -2.68232 D80 0.44307 -0.00000 0.00000 0.00000 0.00000 0.44307 D81 0.00812 0.00000 0.00000 0.00000 0.00000 0.00812 D82 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D83 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12163 D84 0.00998 0.00000 0.00000 0.00000 0.00000 0.00999 D85 -2.95343 0.00000 0.00000 0.00000 0.00000 -2.95343 D86 0.18857 0.00000 0.00000 0.00000 0.00000 0.18857 D87 0.19856 0.00000 0.00000 0.00000 0.00000 0.19856 D88 -2.94263 -0.00000 0.00000 0.00000 0.00000 -2.94263 D89 -3.13238 -0.00000 0.00000 -0.00000 -0.00000 -3.13238 D90 0.02164 -0.00000 0.00000 -0.00000 -0.00000 0.02164 D91 0.00882 -0.00000 0.00000 -0.00000 -0.00000 0.00882 D92 -3.12035 -0.00000 0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12459 0.00000 0.00000 0.00000 0.00000 3.12459 D100 -0.01075 0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-7.771449D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702882 5.253425 7.299988 2 9 0 -1.095075 8.018758 3.886642 3 9 0 3.921147 9.708284 4.018126 4 8 0 3.114597 5.637899 4.848979 5 1 0 3.291238 5.419320 3.912290 6 7 0 5.239003 7.464277 0.932072 7 7 0 4.373469 6.037479 2.444568 8 7 0 4.968083 7.082789 3.068149 9 7 0 2.058791 7.509275 8.470583 10 7 0 -0.511710 9.399502 15.388688 11 6 0 4.559875 6.315737 1.166690 12 6 0 5.473102 7.920341 2.151342 13 6 0 4.956316 7.167509 4.518558 14 6 0 3.554947 6.926147 5.049151 15 6 0 2.442636 8.032170 4.944385 16 6 0 1.083256 7.559955 4.602639 17 6 0 0.139092 8.436373 4.210749 18 6 0 0.379441 9.855976 4.369448 19 6 0 1.668200 10.259567 4.336102 20 6 0 2.682298 9.397533 4.456963 21 6 0 3.103877 7.548836 6.300880 22 6 0 2.323018 6.880685 7.361968 23 6 0 1.047579 5.474335 8.868865 24 6 0 1.335558 6.724875 9.341060 25 6 0 0.939870 7.282835 10.648891 26 6 0 0.403868 6.470880 11.656254 27 6 0 0.026667 7.010269 12.875425 28 6 0 0.187879 8.381326 13.106352 29 6 0 0.728873 9.202110 12.110866 30 6 0 1.100498 8.651704 10.894279 31 6 0 -0.199012 8.944592 14.368643 32 1 0 4.193059 5.666430 0.385212 33 1 0 5.989610 8.831724 2.412218 34 1 0 0.852068 6.506203 4.686085 35 1 0 -0.453331 10.488398 4.671820 36 1 0 3.744875 8.323850 6.708296 37 1 0 0.485866 4.683651 9.344126 38 1 0 0.287485 5.404406 11.498592 39 1 0 -0.386115 6.374516 13.650269 40 1 0 0.854330 10.263544 12.292023 41 1 0 1.519948 9.281013 10.118624 42 1 0 5.344812 8.140570 4.805511 43 1 0 5.602129 6.386929 4.928630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208316 0.000000 3 F 5.961299 5.294739 0.000000 4 O 2.854506 4.931118 4.231887 0.000000 5 H 3.745249 5.098772 4.336265 0.977940 0.000000 6 N 7.611988 7.011240 4.036836 4.815695 4.105769 7 N 5.596595 5.992497 4.019389 2.743286 1.925501 8 N 5.649475 6.189333 2.981905 2.948639 2.508289 9 N 2.566286 5.587392 5.303619 4.211031 5.163804 10 N 9.355290 11.599303 12.207999 11.763725 12.728392 11 C 6.848960 6.502067 4.477503 4.013421 3.154572 12 C 6.916325 6.794255 3.014994 4.248450 3.757203 13 C 4.688806 6.143555 2.788825 2.416777 2.489219 14 C 3.360716 4.916089 2.989548 1.376066 1.905918 15 C 3.717193 3.692479 2.419361 2.488607 2.934677 16 C 3.602737 2.338435 3.607020 2.807371 3.151839 17 C 4.703190 1.342615 3.994847 4.134299 4.373524 18 C 5.614538 2.404717 3.562152 5.050069 5.326488 19 C 5.817842 3.585934 2.341109 4.869797 5.122682 20 C 5.120125 4.061383 1.350514 3.804655 4.061238 21 C 2.868783 4.866268 3.246862 2.399960 3.205512 22 C 1.742523 5.005643 4.661610 2.913113 3.869537 23 C 1.714526 5.990625 7.050771 4.523140 5.441017 24 C 2.542846 6.110055 6.627188 4.952301 5.916139 25 C 3.989467 7.100042 7.664063 6.408918 7.374511 26 C 4.706027 8.062854 9.010718 7.374341 8.331366 27 C 6.081258 9.114470 10.044800 8.708763 9.670902 28 C 6.767043 9.315603 9.914331 9.180211 10.145694 29 C 6.299632 8.506760 8.714314 8.433877 9.385727 30 C 4.982981 7.370762 7.506923 7.048777 7.999739 31 C 8.198037 10.560892 11.166564 10.608404 11.573449 32 H 7.361092 6.764453 5.441377 4.592288 3.648921 33 H 7.420954 7.282006 2.761493 4.940042 4.601731 34 H 3.020898 2.591968 4.485392 2.428894 2.780220 35 H 6.241912 2.669731 4.491319 6.024022 6.347774 36 H 3.734615 5.610697 3.030634 3.326957 4.057060 37 H 2.446277 6.588356 8.087914 5.294068 6.157610 38 H 4.433331 8.166278 9.363986 7.229415 8.159335 39 H 6.778409 9.926458 11.065473 9.500542 10.452921 40 H 7.123324 8.915697 8.841439 9.050099 9.981230 41 H 4.919313 6.875262 6.569961 6.601843 7.521218 42 H 5.274626 6.506251 2.259319 3.352478 3.524232 43 H 4.702371 6.971452 3.832247 2.599077 2.703596 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181987 6.620934 6.150785 0.000000 10 N 15.678314 14.237922 13.681775 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811965 15.410899 12 C 1.322655 2.200078 1.340549 7.194393 14.602507 13 C 3.609829 2.432717 1.452929 4.912327 12.370967 14 C 4.480622 2.871161 2.438414 3.779512 11.382495 15 C 4.923497 3.735772 3.286254 3.585363 10.939891 16 C 5.545489 4.219089 4.204073 3.989389 11.057428 17 C 6.140341 5.177262 5.143625 4.763501 11.238215 18 C 6.414915 5.851354 5.517208 5.014631 11.064636 19 C 5.670248 5.359330 4.752773 4.981024 11.298291 20 C 4.764355 4.266117 3.537181 4.479221 11.388780 21 C 5.778410 4.332114 3.760720 2.408605 9.954179 22 C 7.084286 5.394087 5.047187 1.301525 8.877407 23 C 9.193508 7.256051 7.183716 2.306980 7.768295 24 C 9.300251 7.567233 7.257600 1.376982 6.865846 25 C 10.626949 8.980615 8.586861 2.459327 5.390087 26 C 11.805653 10.039957 9.744847 3.737050 4.831788 27 C 13.039105 11.342125 10.982055 4.876595 3.509242 28 C 13.212416 11.691297 11.193841 5.074559 2.595220 29 C 12.178948 10.804411 10.209464 4.229189 3.510289 30 C 10.852777 9.431020 8.869499 2.845659 4.833025 31 C 14.570683 13.097423 12.564488 6.476491 1.159833 32 H 2.150652 2.100278 3.131275 8.562966 16.160908 33 H 2.150385 3.228120 2.128975 7.341934 14.525092 34 H 5.852839 4.200520 4.460017 4.096921 11.170353 35 H 7.452094 6.933205 6.600126 5.442107 10.772203 36 H 6.027939 4.878730 4.035733 2.571393 9.727525 37 H 10.054195 8.034314 8.076758 3.349824 7.731180 38 H 11.849555 9.953463 9.787612 4.091069 5.633147 39 H 13.949268 12.179285 11.880672 5.839041 3.491191 40 H 12.494388 11.279022 10.588674 4.862111 3.493132 41 H 10.075944 8.806488 8.150523 2.479001 5.649358 42 H 3.933459 3.307650 2.068636 4.962783 12.160896 43 H 4.155119 2.793257 2.085096 5.134231 12.484688 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056598 3.614559 1.517768 0.000000 15 C 4.658306 4.122780 2.692128 1.572100 0.000000 16 C 5.043878 5.040782 3.893800 2.590433 1.479085 17 C 5.771197 5.741003 4.991033 3.827763 2.451106 18 C 6.345627 5.883202 5.310167 4.373755 2.813111 19 C 5.827586 4.972167 4.517280 3.896145 2.435377 20 C 4.883508 3.909804 3.185585 2.686996 1.469433 21 C 5.477260 4.792694 2.598772 1.469024 1.584592 22 C 6.610913 6.176936 3.886066 2.620847 2.680473 23 C 8.506919 8.407931 6.088533 4.794253 4.887765 24 C 8.796814 8.380958 6.046680 4.835977 4.718622 25 C 10.195678 9.652199 7.329811 6.190553 5.946529 26 C 11.283945 10.869288 8.494515 7.334192 7.186334 27 C 12.574849 12.062249 9.703783 8.585243 8.353597 28 C 12.881636 12.172031 9.897553 8.852863 8.474878 29 C 11.949172 11.105979 8.924910 7.939428 7.460844 30 C 10.585368 9.802729 7.597367 6.570189 6.130774 31 C 14.277586 13.508680 11.258758 10.247891 9.829927 32 H 1.080213 3.136533 4.463221 4.873028 5.426487 33 H 3.150503 1.079563 2.876452 4.063524 4.430822 34 H 5.115687 5.456983 4.160558 2.759299 2.219280 35 H 7.404679 6.933278 6.349494 5.375714 3.807095 36 H 5.950306 4.890340 2.756750 2.177707 2.211851 37 H 9.280717 9.331925 7.031399 5.735403 5.865087 38 H 11.217489 10.981423 8.580641 7.388322 7.382917 39 H 13.427808 12.997897 10.609362 9.477104 9.302799 40 H 12.372925 11.386705 9.318716 8.419663 7.841526 41 H 9.908135 8.997580 6.901903 5.948627 5.402195 42 H 4.145739 2.666378 1.086333 2.176649 2.907518 43 H 3.904299 3.175111 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775087 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336453 0.000000 21 C 2.639518 3.734478 4.059049 3.642745 2.644889 22 C 3.100374 4.137618 4.645969 4.582739 3.860396 23 C 4.748870 5.594377 6.315847 6.620389 6.126064 24 C 4.818054 5.539029 5.952720 6.136310 5.728107 25 C 6.054298 6.589505 6.809298 7.017315 6.771114 26 C 7.169459 7.705116 8.034738 8.338904 8.098539 27 C 8.358082 8.781972 8.976310 9.282920 9.144502 28 C 8.590081 8.895907 8.862549 9.090458 9.059069 29 C 7.693877 7.959023 7.776837 7.902373 7.901664 30 C 6.385683 6.755756 6.674100 6.776223 6.670636 31 C 9.946672 10.176218 10.057292 10.289195 10.331917 32 H 5.571625 6.224305 6.926046 6.563639 5.725616 33 H 5.521562 6.133481 6.029415 4.941119 3.929305 34 H 1.082038 2.111833 3.397737 3.856982 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478727 4.387719 4.375359 3.699579 2.711155 37 H 5.577786 6.368260 7.177164 7.587427 7.136480 38 H 7.268688 7.894777 8.405333 8.762433 8.441844 39 H 9.242507 9.676344 9.941845 10.298910 10.152372 40 H 8.154043 8.316075 7.947252 7.997441 8.091947 41 H 5.794724 6.125616 5.889343 5.866610 5.780920 42 H 4.305709 5.247929 5.271402 4.269423 2.964864 43 H 4.680008 5.878805 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093609 4.721437 3.029357 2.508522 1.400482 27 C 7.279005 5.973963 4.410655 3.779734 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490754 5.521082 4.950601 3.765181 2.421881 30 C 5.131194 4.136216 3.768392 2.486044 1.399935 31 C 8.828704 7.727474 6.621498 5.706019 4.230254 32 H 6.302769 7.324383 9.050045 9.460065 10.887567 33 H 5.009486 6.461461 8.796819 8.608592 9.784770 34 H 2.960624 3.076408 4.312612 4.685123 6.013812 35 H 4.893730 5.287779 6.708855 6.258277 6.924018 36 H 1.085133 2.128777 4.479196 3.910623 4.947732 37 H 4.931998 3.482963 1.080081 2.211013 2.943517 38 H 6.288629 4.840915 2.738266 2.738073 2.162428 39 H 8.220255 6.865736 5.072241 4.653622 3.404636 40 H 6.951538 6.156802 5.889981 4.632703 3.404676 41 H 4.481566 3.742412 4.034330 2.678142 2.147181 42 H 2.758273 4.153797 6.487362 6.216873 7.367789 43 H 3.078045 4.113089 6.091158 6.147143 7.433754 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918116 13.235186 13.610273 12.727630 11.354130 33 H 11.055601 12.180029 12.174870 11.039761 9.791894 34 H 6.984654 8.246252 8.652060 7.900030 6.573171 35 H 8.102935 8.923392 8.717352 7.641436 6.671343 36 H 6.251249 7.320113 7.320563 6.249429 4.962123 37 H 2.923499 4.253715 5.283554 5.303808 4.304206 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610080 9.730559 9.775270 8.706433 7.439661 43 H 8.502346 9.727584 10.008340 9.124603 7.809152 31 32 33 34 35 31 C 0.000000 32 H 15.019088 0.000000 33 H 13.463577 4.165985 0.000000 34 H 10.040043 5.510440 6.080532 0.000000 35 H 9.822240 7.950807 7.025800 4.190722 0.000000 36 H 8.638315 6.873437 4.873711 3.970078 5.143679 37 H 6.623478 9.745320 9.774919 5.015291 7.510501 38 H 4.583317 11.782588 11.261569 6.924086 8.544039 39 H 2.675138 14.051048 13.152245 9.050251 9.876289 40 H 2.676101 13.192903 11.226387 8.483390 7.734857 41 H 4.596811 10.721476 8.920115 6.136621 5.917709 42 H 11.083048 5.194896 2.573190 4.782277 6.256887 43 H 11.371400 4.811158 3.529801 4.757745 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589662 2.280476 0.000000 39 H 8.309992 4.707680 2.454498 0.000000 40 H 6.579944 6.321476 4.956013 4.302101 0.000000 41 H 4.182917 4.775448 4.295504 4.955130 2.476303 42 H 2.492786 7.493909 8.823860 10.686076 8.984392 43 H 3.219980 6.969498 8.507362 10.579518 9.580673 41 42 43 41 H 0.000000 42 H 6.645252 0.000000 43 H 7.209436 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251297 0.0642732 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1510838392 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1169580502 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000001 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1806 1313. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2321 1481. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 1 cycles NFock= 1 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 0.000001586 -0.000000346 0.000000108 2 9 -0.000000093 -0.000002573 -0.000000143 3 9 -0.000001397 0.000001075 -0.000000297 4 8 0.000001578 0.000000549 0.000000161 5 1 0.000001743 0.000000634 0.000000205 6 7 0.000000466 0.000001854 0.000000122 7 7 0.000001328 0.000001398 0.000000220 8 7 0.000000499 0.000001824 0.000000195 9 7 0.000000051 0.000000009 0.000000139 10 7 -0.000001694 -0.000001399 -0.000000246 11 6 0.000001215 0.000001356 0.000000224 12 6 0.000000083 0.000002051 0.000000199 13 6 0.000000445 0.000001941 0.000000173 14 6 0.000000503 0.000000853 0.000000028 15 6 -0.000000041 -0.000000041 0.000000049 16 6 0.000000134 -0.000000985 -0.000000204 17 6 -0.000000648 -0.000001677 -0.000000208 18 6 -0.000001486 -0.000001348 -0.000000126 19 6 -0.000001950 -0.000000652 -0.000000173 20 6 -0.000001161 0.000000421 0.000000056 21 6 0.000000090 0.000000696 0.000000064 22 6 0.000000418 0.000000163 0.000000043 23 6 0.000001436 -0.000000645 0.000000062 24 6 0.000000529 -0.000000477 -0.000000012 25 6 0.000000023 -0.000000669 -0.000000050 26 6 0.000000500 -0.000000954 -0.000000072 27 6 0.000000016 -0.000001156 -0.000000116 28 6 -0.000000924 -0.000001041 -0.000000170 29 6 -0.000001353 -0.000000723 -0.000000128 30 6 -0.000000889 -0.000000568 -0.000000098 31 6 -0.000001469 -0.000001243 -0.000000219 32 1 0.000001763 0.000001055 0.000000222 33 1 -0.000000674 0.000002520 0.000000120 34 1 0.000000927 -0.000001149 -0.000000045 35 1 -0.000001986 -0.000002108 -0.000000248 36 1 -0.000000517 0.000001178 0.000000064 37 1 0.000002010 -0.000001054 0.000000091 38 1 0.000001299 -0.000001062 0.000000023 39 1 0.000000472 -0.000001418 -0.000000072 40 1 -0.000002177 -0.000000620 -0.000000216 41 1 -0.000001343 -0.000000270 -0.000000123 42 1 -0.000000308 0.000002199 0.000000129 43 1 0.000000993 0.000002403 0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002573 RMS 0.000001003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000560 RMS 0.000000137 Search for a local minimum. Step number 204 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 Trust test= 0.00D+00 RLast= 1.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-4.52503006D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.02833 0.97167 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 -0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 -0.00000 0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 0.00000 2.60039 R7 2.56014 0.00000 -0.00000 0.00000 -0.00000 2.56014 R8 2.49946 0.00000 0.00000 -0.00000 0.00000 2.49946 R9 2.55993 -0.00000 -0.00000 0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 0.00000 2.49640 R11 2.53327 -0.00000 -0.00000 0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 0.00000 2.45953 R14 2.60212 -0.00000 -0.00000 0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 -0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 0.00000 -0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86817 0.00000 -0.00000 0.00000 -0.00000 2.86817 R19 2.05287 0.00000 0.00000 -0.00000 0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 0.00000 -0.00000 0.00000 -0.00000 2.97084 R22 2.77605 0.00000 0.00000 -0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 -0.00000 0.00000 2.79506 R24 2.77683 0.00000 0.00000 -0.00000 0.00000 2.77683 R25 2.99444 -0.00000 -0.00000 0.00000 0.00000 2.99444 R26 2.54456 -0.00000 -0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 0.00000 -0.00000 0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 -0.00000 0.00000 -0.00000 2.05702 R31 2.52553 0.00000 -0.00000 0.00000 -0.00000 2.52553 R32 2.79147 0.00000 -0.00000 0.00000 -0.00000 2.79147 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 0.00000 2.58399 R35 2.04106 -0.00000 -0.00000 0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 0.00000 -0.00000 0.00000 2.78907 R37 2.64653 -0.00000 -0.00000 0.00000 0.00000 2.64653 R38 2.64549 -0.00000 -0.00000 0.00000 0.00000 2.64549 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 -0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 0.00000 -0.00000 0.00000 2.04837 R43 2.64383 -0.00000 -0.00000 0.00000 -0.00000 2.64383 R44 2.71249 0.00000 -0.00000 0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R47 2.04720 0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 -0.00000 -0.00000 0.00000 0.00000 1.55395 A2 1.86583 -0.00000 -0.00000 0.00000 -0.00000 1.86583 A3 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-0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.078177D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702879 5.253426 7.299986 2 9 0 -1.095076 8.018755 3.886642 3 9 0 3.921144 9.708284 4.018123 4 8 0 3.114598 5.637900 4.848980 5 1 0 3.291239 5.419320 3.912290 6 7 0 5.239006 7.464276 0.932073 7 7 0 4.373471 6.037480 2.444568 8 7 0 4.968084 7.082790 3.068149 9 7 0 2.058791 7.509275 8.470582 10 7 0 -0.511706 9.399502 15.388689 11 6 0 4.559878 6.315737 1.166691 12 6 0 5.473104 7.920341 2.151343 13 6 0 4.956316 7.167511 4.518558 14 6 0 3.554947 6.926148 5.049151 15 6 0 2.442635 8.032169 4.944384 16 6 0 1.083255 7.559954 4.602637 17 6 0 0.139090 8.436371 4.210748 18 6 0 0.379438 9.855974 4.369449 19 6 0 1.668197 10.259566 4.336102 20 6 0 2.682296 9.397532 4.456962 21 6 0 3.103876 7.548837 6.300880 22 6 0 2.323017 6.880685 7.361968 23 6 0 1.047576 5.474337 8.868864 24 6 0 1.335557 6.724875 9.341059 25 6 0 0.939870 7.282835 10.648891 26 6 0 0.403865 6.470881 11.656253 27 6 0 0.026665 7.010269 12.875424 28 6 0 0.187880 8.381326 13.106353 29 6 0 0.728878 9.202110 12.110868 30 6 0 1.100502 8.651703 10.894280 31 6 0 -0.199010 8.944592 14.368645 32 1 0 4.193063 5.666430 0.385213 33 1 0 5.989612 8.831724 2.412219 34 1 0 0.852068 6.506201 4.686082 35 1 0 -0.453334 10.488396 4.671822 36 1 0 3.744872 8.323852 6.708296 37 1 0 0.485863 4.683653 9.344124 38 1 0 0.287478 5.404407 11.498590 39 1 0 -0.386120 6.374517 13.650267 40 1 0 0.854338 10.263542 12.292026 41 1 0 1.519954 9.281012 10.118627 42 1 0 5.344811 8.140572 4.805511 43 1 0 5.602129 6.386931 4.928631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208313 0.000000 3 F 5.961299 5.294739 0.000000 4 O 2.854506 4.931118 4.231887 0.000000 5 H 3.745249 5.098773 4.336265 0.977940 0.000000 6 N 7.611989 7.011243 4.036835 4.815695 4.105769 7 N 5.596596 5.992498 4.019388 2.743286 1.925501 8 N 5.649476 6.189335 2.981904 2.948639 2.508289 9 N 2.566286 5.587393 5.303621 4.211031 5.163804 10 N 9.355290 11.599305 12.208001 11.763725 12.728392 11 C 6.848961 6.502070 4.477502 4.013421 3.154572 12 C 6.916326 6.794258 3.014994 4.248451 3.757203 13 C 4.688807 6.143556 2.788825 2.416777 2.489219 14 C 3.360716 4.916089 2.989549 1.376067 1.905918 15 C 3.717192 3.692479 2.419361 2.488607 2.934677 16 C 3.602735 2.338435 3.607020 2.807371 3.151838 17 C 4.703187 1.342615 3.994846 4.134299 4.373525 18 C 5.614534 2.404717 3.562151 5.050070 5.326488 19 C 5.817839 3.585934 2.341109 4.869797 5.122682 20 C 5.120123 4.061383 1.350514 3.804655 4.061238 21 C 2.868783 4.866268 3.246863 2.399960 3.205512 22 C 1.742523 5.005642 4.661612 2.913113 3.869537 23 C 1.714526 5.990623 7.050772 4.523140 5.441017 24 C 2.542846 6.110055 6.627189 4.952301 5.916139 25 C 3.989467 7.100043 7.664064 6.408918 7.374511 26 C 4.706027 8.062853 9.010719 7.374341 8.331366 27 C 6.081258 9.114470 10.044802 8.708763 9.670902 28 C 6.767043 9.315605 9.914333 9.180211 10.145694 29 C 6.299632 8.506764 8.714316 8.433877 9.385727 30 C 4.982981 7.370766 7.506925 7.048777 7.999739 31 C 8.198037 10.560894 11.166566 10.608404 11.573449 32 H 7.361092 6.764455 5.441375 4.592288 3.648921 33 H 7.420955 7.282009 2.761494 4.940043 4.601732 34 H 3.020897 2.591968 4.485391 2.428894 2.780219 35 H 6.241908 2.669731 4.491319 6.024022 6.347775 36 H 3.734615 5.610697 3.030636 3.326957 4.057060 37 H 2.446277 6.588353 8.087915 5.294068 6.157610 38 H 4.433331 8.166274 9.363988 7.229415 8.159335 39 H 6.778409 9.926456 11.065475 9.500542 10.452921 40 H 7.123324 8.915703 8.841441 9.050099 9.981230 41 H 4.919313 6.875268 6.569963 6.601843 7.521218 42 H 5.274627 6.506251 2.259320 3.352478 3.524232 43 H 4.702373 6.971453 3.832248 2.599077 2.703596 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181988 6.620934 6.150785 0.000000 10 N 15.678315 14.237922 13.681775 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811965 15.410899 12 C 1.322655 2.200078 1.340549 7.194394 14.602507 13 C 3.609829 2.432717 1.452929 4.912326 12.370966 14 C 4.480622 2.871161 2.438414 3.779512 11.382495 15 C 4.923498 3.735771 3.286254 3.585364 10.939893 16 C 5.545490 4.219088 4.204073 3.989391 11.057430 17 C 6.140344 5.177263 5.143626 4.763501 11.238217 18 C 6.414918 5.851355 5.517209 5.014630 11.064636 19 C 5.670250 5.359330 4.752774 4.981023 11.298291 20 C 4.764356 4.266116 3.537182 4.479222 11.388781 21 C 5.778410 4.332114 3.760720 2.408605 9.954179 22 C 7.084287 5.394087 5.047187 1.301525 8.877407 23 C 9.193508 7.256051 7.183717 2.306980 7.768295 24 C 9.300252 7.567233 7.257600 1.376982 6.865846 25 C 10.626950 8.980615 8.586860 2.459327 5.390087 26 C 11.805654 10.039957 9.744847 3.737050 4.831788 27 C 13.039106 11.342125 10.982055 4.876595 3.509242 28 C 13.212416 11.691297 11.193841 5.074559 2.595220 29 C 12.178949 10.804411 10.209463 4.229189 3.510288 30 C 10.852778 9.431019 8.869499 2.845658 4.833025 31 C 14.570683 13.097422 12.564488 6.476491 1.159833 32 H 2.150652 2.100278 3.131275 8.562966 16.160909 33 H 2.150385 3.228120 2.128975 7.341934 14.525092 34 H 5.852839 4.200519 4.460016 4.096923 11.170357 35 H 7.452097 6.933206 6.600127 5.442105 10.772202 36 H 6.027940 4.878730 4.035734 2.571393 9.727524 37 H 10.054195 8.034315 8.076758 3.349824 7.731180 38 H 11.849556 9.953463 9.787613 4.091069 5.633147 39 H 13.949268 12.179285 11.880672 5.839041 3.491191 40 H 12.494388 11.279021 10.588673 4.862111 3.493132 41 H 10.075944 8.806488 8.150522 2.479001 5.649358 42 H 3.933458 3.307650 2.068635 4.962783 12.160895 43 H 4.155119 2.793258 2.085097 5.134230 12.484686 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056598 3.614560 1.517768 0.000000 15 C 4.658306 4.122781 2.692128 1.572100 0.000000 16 C 5.043878 5.040783 3.893800 2.590433 1.479085 17 C 5.771199 5.741005 4.991033 3.827763 2.451106 18 C 6.345629 5.883205 5.310167 4.373755 2.813111 19 C 5.827587 4.972169 4.517281 3.896145 2.435376 20 C 4.883508 3.909806 3.185585 2.686996 1.469433 21 C 5.477260 4.792694 2.598772 1.469024 1.584592 22 C 6.610913 6.176937 3.886066 2.620847 2.680473 23 C 8.506920 8.407932 6.088533 4.794253 4.887764 24 C 8.796814 8.380958 6.046680 4.835977 4.718622 25 C 10.195679 9.652200 7.329810 6.190553 5.946530 26 C 11.283946 10.869289 8.494515 7.334192 7.186334 27 C 12.574849 12.062249 9.703782 8.585243 8.353598 28 C 12.881636 12.172031 9.897552 8.852863 8.474879 29 C 11.949172 11.105978 8.924908 7.939428 7.460846 30 C 10.585368 9.802729 7.597365 6.570189 6.130776 31 C 14.277586 13.508680 11.258757 10.247891 9.829929 32 H 1.080213 3.136533 4.463221 4.873028 5.426486 33 H 3.150503 1.079563 2.876452 4.063524 4.430823 34 H 5.115686 5.456984 4.160558 2.759299 2.219280 35 H 7.404682 6.933281 6.349494 5.375714 3.807095 36 H 5.950306 4.890340 2.756750 2.177707 2.211851 37 H 9.280717 9.331925 7.031400 5.735403 5.865086 38 H 11.217489 10.981424 8.580642 7.388322 7.382916 39 H 13.427808 12.997898 10.609362 9.477104 9.302799 40 H 12.372925 11.386705 9.318714 8.419663 7.841528 41 H 9.908135 8.997579 6.901901 5.948627 5.402198 42 H 4.145739 2.666378 1.086333 2.176649 2.907518 43 H 3.904299 3.175110 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336453 0.000000 21 C 2.639518 3.734477 4.059048 3.642743 2.644889 22 C 3.100374 4.137617 4.645967 4.582738 3.860396 23 C 4.748869 5.594375 6.315844 6.620387 6.126063 24 C 4.818055 5.539029 5.952718 6.136309 5.728107 25 C 6.054300 6.589505 6.809297 7.017314 6.771114 26 C 7.169459 7.705115 8.034735 8.338902 8.098539 27 C 8.358083 8.781971 8.976308 9.282919 9.144502 28 C 8.590083 8.895908 8.862549 9.090458 9.059070 29 C 7.693880 7.959026 7.776839 7.902375 7.901666 30 C 6.385686 6.755759 6.674102 6.776224 6.670638 31 C 9.946674 10.176220 10.057293 10.289195 10.331918 32 H 5.571625 6.224306 6.926048 6.563640 5.725616 33 H 5.521564 6.133484 6.029419 4.941123 3.929307 34 H 1.082038 2.111833 3.397737 3.856981 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478727 4.387718 4.375357 3.699578 2.711155 37 H 5.577785 6.368257 7.177160 7.587425 7.136479 38 H 7.268687 7.894774 8.405329 8.762430 8.441844 39 H 9.242507 9.676342 9.941842 10.298908 10.152373 40 H 8.154048 8.316080 7.947256 7.997444 8.091949 41 H 5.794729 6.125621 5.889347 5.866612 5.780923 42 H 4.305709 5.247930 5.271402 4.269423 2.964864 43 H 4.680008 5.878806 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093609 4.721437 3.029357 2.508523 1.400482 27 C 7.279005 5.973963 4.410655 3.779734 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490754 5.521082 4.950601 3.765181 2.421881 30 C 5.131194 4.136216 3.768392 2.486044 1.399935 31 C 8.828704 7.727474 6.621498 5.706019 4.230254 32 H 6.302769 7.324384 9.050045 9.460065 10.887567 33 H 5.009487 6.461462 8.796820 8.608593 9.784770 34 H 2.960625 3.076409 4.312613 4.685125 6.013815 35 H 4.893728 5.287776 6.708851 6.258274 6.924016 36 H 1.085133 2.128777 4.479196 3.910623 4.947732 37 H 4.931998 3.482963 1.080081 2.211013 2.943517 38 H 6.288630 4.840915 2.738266 2.738073 2.162428 39 H 8.220255 6.865737 5.072241 4.653622 3.404636 40 H 6.951538 6.156802 5.889981 4.632703 3.404676 41 H 4.481565 3.742412 4.034331 2.678142 2.147181 42 H 2.758273 4.153797 6.487363 6.216873 7.367789 43 H 3.078045 4.113089 6.091158 6.147143 7.433753 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918117 13.235186 13.610273 12.727631 11.354131 33 H 11.055602 12.180029 12.174870 11.039761 9.791894 34 H 6.984656 8.246254 8.652063 7.900035 6.573175 35 H 8.102931 8.923388 8.717351 7.641437 6.671344 36 H 6.251249 7.320112 7.320562 6.249428 4.962122 37 H 2.923499 4.253715 5.283554 5.303808 4.304207 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610080 9.730558 9.775268 8.706431 7.439659 43 H 8.502346 9.727583 10.008338 9.124600 7.809149 31 32 33 34 35 31 C 0.000000 32 H 15.019088 0.000000 33 H 13.463577 4.165985 0.000000 34 H 10.040047 5.510439 6.080533 0.000000 35 H 9.822239 7.950809 7.025804 4.190722 0.000000 36 H 8.638314 6.873437 4.873712 3.970078 5.143677 37 H 6.623478 9.745320 9.774920 5.015291 7.510496 38 H 4.583317 11.782589 11.261571 6.924087 8.544033 39 H 2.675138 14.051049 13.152246 9.050252 9.876284 40 H 2.676101 13.192904 11.226386 8.483396 7.734861 41 H 4.596810 10.721476 8.920114 6.136627 5.917713 42 H 11.083046 5.194896 2.573190 4.782277 6.256886 43 H 11.371398 4.811158 3.529800 4.757745 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589662 2.280475 0.000000 39 H 8.309992 4.707679 2.454498 0.000000 40 H 6.579942 6.321477 4.956013 4.302101 0.000000 41 H 4.182915 4.775449 4.295504 4.955130 2.476303 42 H 2.492786 7.493909 8.823861 10.686077 8.984389 43 H 3.219980 6.969499 8.507363 10.579519 9.580669 41 42 43 41 H 0.000000 42 H 6.645249 0.000000 43 H 7.209432 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251296 0.0642732 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1510595083 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1169337198 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000001 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 3147 2956. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3139 1148. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 1 cycles NFock= 1 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 0.000001761 -0.000000330 0.000000161 2 9 -0.000000194 -0.000002569 -0.000000179 3 9 -0.000001425 0.000001071 -0.000000006 4 8 0.000001525 0.000000626 0.000000125 5 1 0.000001751 0.000000617 0.000000208 6 7 0.000000301 0.000001927 0.000000155 7 7 0.000001445 0.000001290 0.000000219 8 7 0.000000621 0.000001789 0.000000215 9 7 -0.000000112 0.000000074 -0.000000092 10 7 -0.000001839 -0.000001398 -0.000000295 11 6 0.000001176 0.000001421 0.000000220 12 6 0.000000025 0.000002091 0.000000124 13 6 0.000000497 0.000001897 0.000000154 14 6 0.000000492 0.000000722 0.000000144 15 6 -0.000000227 0.000000260 -0.000000005 16 6 0.000000164 -0.000000941 0.000000005 17 6 -0.000000468 -0.000001723 -0.000000198 18 6 -0.000001606 -0.000001497 -0.000000301 19 6 -0.000001705 -0.000000460 -0.000000241 20 6 -0.000001173 0.000000142 -0.000000049 21 6 0.000000132 0.000000631 0.000000062 22 6 0.000000479 0.000000165 0.000000050 23 6 0.000001516 -0.000000715 0.000000093 24 6 0.000000479 -0.000000459 0.000000040 25 6 0.000000048 -0.000000640 -0.000000029 26 6 0.000000722 -0.000001005 0.000000028 27 6 0.000000212 -0.000001200 -0.000000030 28 6 -0.000000921 -0.000001058 -0.000000193 29 6 -0.000001588 -0.000000671 -0.000000248 30 6 -0.000001099 -0.000000520 -0.000000167 31 6 -0.000001368 -0.000001227 -0.000000158 32 1 0.000001745 0.000001066 0.000000233 33 1 -0.000000687 0.000002522 0.000000125 34 1 0.000000899 -0.000001103 0.000000016 35 1 -0.000002022 -0.000002052 -0.000000334 36 1 -0.000000507 0.000001131 0.000000046 37 1 0.000002011 -0.000001079 0.000000117 38 1 0.000001427 -0.000001088 0.000000069 39 1 0.000000585 -0.000001434 -0.000000030 40 1 -0.000002311 -0.000000599 -0.000000264 41 1 -0.000001458 -0.000000252 -0.000000169 42 1 -0.000000286 0.000002197 0.000000133 43 1 0.000000984 0.000002381 0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002569 RMS 0.000001016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000555 RMS 0.000000134 Search for a local minimum. Step number 205 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 1.05D-11 DEPred=-1.08D-11 R=-9.70D-01 Trust test=-9.70D-01 RLast= 1.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-5.00033490D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.47244 0.52756 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 -0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 -0.00000 0.00000 0.00000 2.60039 R7 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 0.00000 -0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 -0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 -0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 -0.00000 0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 0.00000 -0.00000 -0.00000 2.97083 R22 2.77605 0.00000 -0.00000 0.00000 0.00000 2.77605 R23 2.79506 -0.00000 -0.00000 0.00000 0.00000 2.79507 R24 2.77683 -0.00000 -0.00000 0.00000 0.00000 2.77683 R25 2.99444 -0.00000 -0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 -0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 0.00000 -0.00000 0.00000 0.00000 2.73732 R29 2.55281 0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 0.00000 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0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.990006D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702909 5.253412 7.299992 2 9 0 -1.095086 8.018781 3.886718 3 9 0 3.921142 9.708277 4.018097 4 8 0 3.114601 5.637895 4.848970 5 1 0 3.291234 5.419318 3.912279 6 7 0 5.238998 7.464274 0.932057 7 7 0 4.373459 6.037480 2.444553 8 7 0 4.968081 7.082785 3.068134 9 7 0 2.058807 7.509268 8.470581 10 7 0 -0.511762 9.399522 15.388654 11 6 0 4.559863 6.315739 1.166675 12 6 0 5.473103 7.920335 2.151327 13 6 0 4.956321 7.167503 4.518543 14 6 0 3.554954 6.926141 5.049144 15 6 0 2.442648 8.032166 4.944391 16 6 0 1.083259 7.559959 4.602662 17 6 0 0.139089 8.436386 4.210805 18 6 0 0.379447 9.855986 4.369520 19 6 0 1.668207 10.259570 4.336148 20 6 0 2.682306 9.397531 4.456973 21 6 0 3.103897 7.548826 6.300880 22 6 0 2.323039 6.880675 7.361969 23 6 0 1.047600 5.474326 8.868867 24 6 0 1.335573 6.724868 9.341058 25 6 0 0.939875 7.282833 10.648884 26 6 0 0.403877 6.470879 11.656250 27 6 0 0.026661 7.010274 12.875415 28 6 0 0.187854 8.381335 13.106331 29 6 0 0.728846 9.202118 12.110842 30 6 0 1.100485 8.651706 10.894262 31 6 0 -0.199052 8.944607 14.368615 32 1 0 4.193041 5.666435 0.385198 33 1 0 5.989618 8.831714 2.412203 34 1 0 0.852070 6.506206 4.686097 35 1 0 -0.453314 10.488408 4.671923 36 1 0 3.744900 8.323836 6.708295 37 1 0 0.485887 4.683643 9.344128 38 1 0 0.287508 5.404403 11.498597 39 1 0 -0.386118 6.374522 13.650261 40 1 0 0.854288 10.263554 12.291991 41 1 0 1.519931 9.281013 10.118604 42 1 0 5.344817 8.140565 4.805495 43 1 0 5.602136 6.386923 4.928612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208308 0.000000 3 F 5.961310 5.294733 0.000000 4 O 2.854507 4.931126 4.231888 0.000000 5 H 3.745251 5.098790 4.336260 0.977940 0.000000 6 N 7.611993 7.011285 4.036823 4.815697 4.105770 7 N 5.596596 5.992526 4.019376 2.743285 1.925501 8 N 5.649476 6.189358 2.981898 2.948639 2.508290 9 N 2.566286 5.587346 5.303635 4.211033 5.163805 10 N 9.355289 11.599191 12.208010 11.763727 12.728393 11 C 6.848964 6.502110 4.477487 4.013422 3.154572 12 C 6.916328 6.794290 3.014988 4.248452 3.757205 13 C 4.688805 6.143565 2.788830 2.416778 2.489221 14 C 3.360716 4.916093 2.989554 1.376067 1.905919 15 C 3.717196 3.692480 2.419362 2.488606 2.934676 16 C 3.602737 2.338435 3.607016 2.807374 3.151845 17 C 4.703183 1.342615 3.994842 4.134305 4.373537 18 C 5.614526 2.404718 3.562151 5.050073 5.326499 19 C 5.817834 3.585932 2.341110 4.869797 5.122686 20 C 5.120127 4.061383 1.350514 3.804656 4.061239 21 C 2.868783 4.866260 3.246878 2.399961 3.205513 22 C 1.742523 5.005620 4.661625 2.913114 3.869538 23 C 1.714526 5.990589 7.050784 4.523142 5.441019 24 C 2.542846 6.110003 6.627202 4.952303 5.916140 25 C 3.989467 7.099970 7.664077 6.408920 7.374512 26 C 4.706027 8.062786 9.010732 7.374344 8.331369 27 C 6.081258 9.114388 10.044813 8.708766 9.670904 28 C 6.767042 9.315506 9.914343 9.180213 10.145694 29 C 6.299631 8.506658 8.714326 8.433878 9.385725 30 C 4.982980 7.370671 7.506936 7.048778 7.999737 31 C 8.198037 10.560786 11.166576 10.608406 11.573449 32 H 7.361096 6.764500 5.441358 4.592289 3.648921 33 H 7.420957 7.282038 2.761495 4.940045 4.601733 34 H 3.020905 2.591969 4.485386 2.428896 2.780223 35 H 6.241892 2.669733 4.491320 6.024022 6.347784 36 H 3.734613 5.610688 3.030661 3.326958 4.057061 37 H 2.446277 6.588319 8.087925 5.294070 6.157611 38 H 4.433332 8.166225 9.364000 7.229419 8.159339 39 H 6.778409 9.926379 11.065487 9.500546 10.452925 40 H 7.123323 8.915586 8.841450 9.050099 9.981227 41 H 4.919311 6.875169 6.569974 6.601843 7.521215 42 H 5.274624 6.506253 2.259330 3.352479 3.524233 43 H 4.702368 6.971462 3.832254 2.599080 2.703602 6 7 8 9 10 6 N 0.000000 7 N 2.252230 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181991 6.620935 6.150788 0.000000 10 N 15.678317 14.237923 13.681782 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410898 12 C 1.322655 2.200077 1.340549 7.194398 14.602514 13 C 3.609829 2.432718 1.452929 4.912330 12.370979 14 C 4.480624 2.871160 2.438414 3.779514 11.382498 15 C 4.923505 3.735772 3.286255 3.585355 10.939873 16 C 5.545508 4.219098 4.204082 3.989368 11.057382 17 C 6.140379 5.177285 5.143645 4.763460 11.238129 18 C 6.414957 5.851377 5.517228 5.014582 11.064534 19 C 5.670279 5.359343 4.752787 4.980990 11.298222 20 C 4.764366 4.266119 3.537186 4.479212 11.388754 21 C 5.778414 4.332114 3.760721 2.408605 9.954179 22 C 7.084291 5.394088 5.047189 1.301525 8.877407 23 C 9.193512 7.256052 7.183718 2.306981 7.768294 24 C 9.300255 7.567234 7.257602 1.376982 6.865846 25 C 10.626952 8.980616 8.586864 2.459327 5.390087 26 C 11.805658 10.039959 9.744851 3.737049 4.831788 27 C 13.039109 11.342127 10.982060 4.876594 3.509242 28 C 13.212418 11.691298 11.193846 5.074559 2.595220 29 C 12.178949 10.804410 10.209469 4.229189 3.510288 30 C 10.852779 9.431019 8.869503 2.845659 4.833025 31 C 14.570685 13.097424 12.564494 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562967 16.160903 33 H 2.150385 3.228120 2.128975 7.341940 14.525103 34 H 5.852849 4.200524 4.460021 4.096909 11.170320 35 H 7.452140 6.933229 6.600145 5.442043 10.772066 36 H 6.027943 4.878730 4.035734 2.571397 9.727533 37 H 10.054199 8.034316 8.076760 3.349824 7.731178 38 H 11.849560 9.953466 9.787616 4.091068 5.633148 39 H 13.949272 12.179288 11.880677 5.839041 3.491192 40 H 12.494388 11.279020 10.588678 4.862112 3.493131 41 H 10.075944 8.806486 8.150526 2.479002 5.649358 42 H 3.933458 3.307650 2.068635 4.962787 12.160910 43 H 4.155118 2.793261 2.085097 5.134236 12.484710 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537229 0.000000 14 C 4.056599 3.614562 1.517768 0.000000 15 C 4.658311 4.122787 2.692125 1.572098 0.000000 16 C 5.043894 5.040798 3.893803 2.590434 1.479086 17 C 5.771231 5.741033 4.991040 3.827765 2.451106 18 C 6.345663 5.883236 5.310171 4.373754 2.813111 19 C 5.827610 4.972192 4.517281 3.896142 2.435374 20 C 4.883515 3.909816 3.185585 2.686996 1.469433 21 C 5.477262 4.792698 2.598770 1.469024 1.584592 22 C 6.610915 6.176940 3.886067 2.620848 2.680471 23 C 8.506922 8.407935 6.088535 4.794254 4.887762 24 C 8.796816 8.380962 6.046684 4.835979 4.718615 25 C 10.195679 9.652204 7.329817 6.190554 5.946518 26 C 11.283948 10.869294 8.494521 7.334194 7.186325 27 C 12.574851 12.062255 9.703791 8.585246 8.353586 28 C 12.881635 12.172037 9.897563 8.852865 8.474862 29 C 11.949170 11.105984 8.924920 7.939429 7.460826 30 C 10.585366 9.802734 7.597375 6.570190 6.130758 31 C 14.277585 13.508687 11.258769 10.247893 9.829910 32 H 1.080213 3.136533 4.463222 4.873029 5.426491 33 H 3.150503 1.079563 2.876451 4.063527 4.430830 34 H 5.115695 5.456992 4.160560 2.759299 2.219281 35 H 7.404719 6.933313 6.349494 5.375710 3.807093 36 H 5.950308 4.890343 2.756748 2.177708 2.211852 37 H 9.280719 9.331929 7.031402 5.735404 5.865084 38 H 11.217493 10.981428 8.580646 7.388324 7.382911 39 H 13.427811 12.997904 10.609370 9.477107 9.302789 40 H 12.372921 11.386711 9.318727 8.419664 7.841505 41 H 9.908131 8.997584 6.901911 5.948627 5.402176 42 H 4.145739 2.666377 1.086333 2.176649 2.907513 43 H 3.904301 3.175108 1.092950 2.120433 3.562224 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448526 0.000000 19 C 2.775084 2.382837 1.350887 0.000000 20 C 2.440255 2.729900 2.349679 1.336453 0.000000 21 C 2.639516 3.734469 4.059035 3.642734 2.644890 22 C 3.100364 4.137597 4.645942 4.582721 3.860394 23 C 4.748857 5.594348 6.315813 6.620366 6.126060 24 C 4.818033 5.538986 5.952669 6.136276 5.728098 25 C 6.054268 6.589447 6.809230 7.017269 6.771099 26 C 7.169433 7.705062 8.034674 8.338861 8.098526 27 C 8.358050 8.781907 8.976234 9.282870 9.144485 28 C 8.590041 8.895830 8.862459 9.090397 9.059048 29 C 7.693833 7.958941 7.776740 7.902308 7.901640 30 C 6.385643 6.755682 6.674012 6.776163 6.670615 31 C 9.946629 10.176136 10.057196 10.289129 10.331893 32 H 5.571641 6.224341 6.926086 6.563664 5.725622 33 H 5.521579 6.133510 6.029448 4.941147 3.929319 34 H 1.082038 2.111833 3.397738 3.856979 3.429581 35 H 3.307818 2.185032 1.088529 2.160084 3.326910 36 H 3.478726 4.387710 4.375343 3.699568 2.711158 37 H 5.577773 6.368230 7.177130 7.587405 7.136476 38 H 7.268670 7.894736 8.405283 8.762400 8.441836 39 H 9.242477 9.676283 9.941773 10.298862 10.152357 40 H 8.153995 8.315985 7.947146 7.997369 8.091919 41 H 5.794681 6.125537 5.889250 5.866546 5.780896 42 H 4.305708 5.247930 5.271399 4.269418 2.964860 43 H 4.680012 5.878812 6.294717 5.551955 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093609 4.721437 3.029357 2.508522 1.400482 27 C 7.279005 5.973962 4.410655 3.779733 2.421918 28 C 7.450539 6.309413 5.210179 4.270647 2.794868 29 C 6.490755 5.521082 4.950600 3.765181 2.421881 30 C 5.131195 4.136216 3.768390 2.486044 1.399935 31 C 8.828705 7.727474 6.621497 5.706019 4.230254 32 H 6.302772 7.324386 9.050047 9.460065 10.887566 33 H 5.009491 6.461466 8.796824 8.608599 9.784777 34 H 2.960626 3.076405 4.312606 4.685110 6.013792 35 H 4.893709 5.287742 6.708807 6.258208 6.923926 36 H 1.085133 2.128777 4.479197 3.910626 4.947737 37 H 4.931999 3.482963 1.080081 2.211013 2.943516 38 H 6.288629 4.840914 2.738267 2.738073 2.162428 39 H 8.220255 6.865737 5.072241 4.653622 3.404636 40 H 6.951539 6.156802 5.889979 4.632703 3.404676 41 H 4.481566 3.742412 4.034329 2.678142 2.147181 42 H 2.758271 4.153797 6.487364 6.216878 7.367796 43 H 3.078042 4.113089 6.091161 6.147150 7.433765 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399684 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918118 13.235186 13.610269 12.727625 11.354126 33 H 11.055608 12.180037 12.174879 11.039770 9.791902 34 H 6.984638 8.246230 8.652031 7.899998 6.573142 35 H 8.102848 8.923288 8.717230 7.641306 6.671226 36 H 6.251252 7.320117 7.320570 6.249438 4.962131 37 H 2.923500 4.253714 5.283552 5.303806 4.304204 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407089 3.871833 40 H 3.871876 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392692 2.145006 1.083332 42 H 8.610087 9.730567 9.775281 8.706445 7.439671 43 H 8.502357 9.727598 10.008357 9.124621 7.809167 31 32 33 34 35 31 C 0.000000 32 H 15.019083 0.000000 33 H 13.463587 4.165985 0.000000 34 H 10.040011 5.510448 6.080541 0.000000 35 H 9.822108 7.950852 7.025834 4.190723 0.000000 36 H 8.638323 6.873440 4.873716 3.970079 5.143655 37 H 6.623476 9.745322 9.774924 5.015285 7.510453 38 H 4.583317 11.782592 11.261575 6.924078 8.543968 39 H 2.675138 14.051050 13.152253 9.050232 9.876190 40 H 2.676101 13.192896 11.226397 8.483354 7.734715 41 H 4.596810 10.721469 8.920123 6.136589 5.917587 42 H 11.083061 5.194895 2.573189 4.782276 6.256879 43 H 11.371420 4.811160 3.529796 4.757748 7.318234 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589662 2.280479 0.000000 39 H 8.309996 4.707680 2.454499 0.000000 40 H 6.579954 6.321474 4.956013 4.302101 0.000000 41 H 4.182928 4.775446 4.295504 4.955130 2.476303 42 H 2.492784 7.493911 8.823864 10.686085 8.984406 43 H 3.219974 6.969502 8.507369 10.579533 9.580693 41 42 43 41 H 0.000000 42 H 6.645262 0.000000 43 H 7.209451 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251308 0.0642734 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1520047089 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1178788965 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000012 -0.000007 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1768 1313. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1806 1313. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001608 -0.000000488 0.000000042 2 9 -0.000000139 -0.000002622 -0.000000247 3 9 -0.000001153 0.000001156 0.000000014 4 8 0.000001541 0.000000552 0.000000147 5 1 0.000001778 0.000000663 0.000000233 6 7 0.000000474 0.000001983 0.000000062 7 7 0.000001348 0.000001292 0.000000306 8 7 0.000000581 0.000001780 0.000000092 9 7 -0.000000105 -0.000000011 0.000000145 10 7 -0.000001741 -0.000001416 -0.000000170 11 6 0.000001300 0.000001360 0.000000364 12 6 -0.000000081 0.000002071 0.000000185 13 6 0.000000368 0.000001903 0.000000060 14 6 0.000000704 0.000000876 0.000000140 15 6 -0.000000377 -0.000000068 0.000000016 16 6 0.000000127 -0.000000932 0.000000049 17 6 -0.000000452 -0.000001593 -0.000000155 18 6 -0.000001530 -0.000001542 -0.000000300 19 6 -0.000001913 -0.000000435 -0.000000275 20 6 -0.000001349 0.000000240 -0.000000071 21 6 0.000000117 0.000000593 -0.000000010 22 6 0.000000384 0.000000143 0.000000229 23 6 0.000001492 -0.000000594 0.000000052 24 6 0.000000582 -0.000000314 -0.000000134 25 6 -0.000000011 -0.000000665 -0.000000065 26 6 0.000000535 -0.000000936 -0.000000106 27 6 0.000000103 -0.000001027 -0.000000019 28 6 -0.000000865 -0.000001047 -0.000000074 29 6 -0.000001486 -0.000000754 -0.000000012 30 6 -0.000000962 -0.000000601 -0.000000151 31 6 -0.000001375 -0.000001295 -0.000000428 32 1 0.000001760 0.000001062 0.000000221 33 1 -0.000000689 0.000002497 0.000000102 34 1 0.000000905 -0.000001082 0.000000026 35 1 -0.000001986 -0.000002069 -0.000000392 36 1 -0.000000490 0.000001196 0.000000042 37 1 0.000002051 -0.000001075 0.000000079 38 1 0.000001335 -0.000001070 0.000000038 39 1 0.000000528 -0.000001424 -0.000000061 40 1 -0.000002205 -0.000000641 -0.000000235 41 1 -0.000001390 -0.000000271 -0.000000153 42 1 -0.000000295 0.000002232 0.000000154 43 1 0.000000973 0.000002372 0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002622 RMS 0.000001009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000083 Search for a local minimum. Step number 206 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= 2.00D-11 DEPred=-2.99D-11 R=-6.69D-01 Trust test=-6.69D-01 RLast= 8.40D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.83582816D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.68447 0.31553 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 -0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 -0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 -0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56015 R8 2.49946 -0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 -0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 0.00000 2.45953 R14 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 -0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 -0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97083 -0.00000 0.00000 0.00001 0.00001 2.97084 R22 2.77605 -0.00000 -0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 -0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 0.00000 -0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 -0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 -0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 0.00000 -0.00000 0.00000 0.00000 2.79147 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 -0.00000 -0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 -0.00000 -0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 -0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 -0.00000 -0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 -0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 -0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 -0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 -0.00000 -0.00000 -0.00000 -0.00000 1.55394 A2 1.86583 -0.00000 0.00000 0.00000 0.00000 1.86583 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-0.00000 -0.00000 -0.00000 -0.00000 0.02164 D91 0.00882 -0.00000 -0.00000 -0.00000 -0.00000 0.00882 D92 -3.12035 0.00000 -0.00000 0.00000 0.00000 -3.12035 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12459 -0.00000 -0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 -0.00000 -0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 -0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 -0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.037926D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702891 5.253420 7.299994 2 9 0 -1.095062 8.018762 3.886621 3 9 0 3.921166 9.708285 4.018157 4 8 0 3.114593 5.637900 4.848980 5 1 0 3.291235 5.419320 3.912291 6 7 0 5.238979 7.464285 0.932071 7 7 0 4.373463 6.037478 2.444567 8 7 0 4.968077 7.082787 3.068148 9 7 0 2.058791 7.509274 8.470585 10 7 0 -0.511717 9.399502 15.388688 11 6 0 4.559858 6.315742 1.166690 12 6 0 5.473085 7.920345 2.151341 13 6 0 4.956316 7.167502 4.518557 14 6 0 3.554948 6.926145 5.049155 15 6 0 2.442639 8.032174 4.944392 16 6 0 1.083261 7.559961 4.602642 17 6 0 0.139103 8.436378 4.210734 18 6 0 0.379453 9.855980 4.369422 19 6 0 1.668214 10.259572 4.336089 20 6 0 2.682308 9.397535 4.456971 21 6 0 3.103881 7.548833 6.300885 22 6 0 2.323021 6.880682 7.361973 23 6 0 1.047587 5.474331 8.868871 24 6 0 1.335561 6.724873 9.341063 25 6 0 0.939870 7.282833 10.648894 26 6 0 0.403877 6.470877 11.656260 27 6 0 0.026674 7.010266 12.875431 28 6 0 0.187874 8.381325 13.106353 29 6 0 0.728860 9.202111 12.110864 30 6 0 1.100487 8.651704 10.894277 31 6 0 -0.199019 8.944592 14.368644 32 1 0 4.193040 5.666437 0.385212 33 1 0 5.989591 8.831729 2.412217 34 1 0 0.852067 6.506210 4.686097 35 1 0 -0.453321 10.488408 4.671775 36 1 0 3.744882 8.323844 6.708301 37 1 0 0.485878 4.683645 9.344133 38 1 0 0.287504 5.404401 11.498602 39 1 0 -0.386101 6.374512 13.650278 40 1 0 0.854308 10.263546 12.292017 41 1 0 1.519930 9.281014 10.118620 42 1 0 5.344819 8.140560 4.805513 43 1 0 5.602127 6.386916 4.928624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208337 0.000000 3 F 5.961294 5.294745 0.000000 4 O 2.854505 4.931109 4.231886 0.000000 5 H 3.745250 5.098760 4.336270 0.977940 0.000000 6 N 7.611984 7.011198 4.036842 4.815691 4.105764 7 N 5.596595 5.992476 4.019401 2.743285 1.925499 8 N 5.649473 6.189313 2.981908 2.948637 2.508286 9 N 2.566287 5.587405 5.303603 4.211031 5.163804 10 N 9.355290 11.599322 12.207980 11.763725 12.728393 11 C 6.848957 6.502033 4.477515 4.013418 3.154568 12 C 6.916320 6.794221 3.014993 4.248446 3.757198 13 C 4.688804 6.143547 2.788819 2.416776 2.489216 14 C 3.360714 4.916085 2.989545 1.376066 1.905918 15 C 3.717198 3.692478 2.419360 2.488609 2.934681 16 C 3.602747 2.338434 3.607024 2.807368 3.151837 17 C 4.703210 1.342615 3.994851 4.134293 4.373516 18 C 5.614562 2.404717 3.562152 5.050066 5.326480 19 C 5.817861 3.585937 2.341109 4.869798 5.122679 20 C 5.120130 4.061384 1.350515 3.804655 4.061239 21 C 2.868783 4.866275 3.246850 2.399960 3.205512 22 C 1.742523 5.005655 4.661599 2.913113 3.869538 23 C 1.714526 5.990650 7.050762 4.523140 5.441017 24 C 2.542847 6.110075 6.627174 4.952301 5.916139 25 C 3.989468 7.100062 7.664047 6.408918 7.374512 26 C 4.706027 8.062882 9.010702 7.374341 8.331367 27 C 6.081259 9.114497 10.044783 8.708763 9.670902 28 C 6.767043 9.315623 9.914313 9.180211 10.145694 29 C 6.299632 8.506772 8.714295 8.433877 9.385727 30 C 4.982981 7.370773 7.506905 7.048777 7.999739 31 C 8.198038 10.560911 11.166545 10.608404 11.573449 32 H 7.361090 6.764416 5.441392 4.592286 3.648918 33 H 7.420948 7.281970 2.761481 4.940038 4.601726 34 H 3.020901 2.591966 4.485398 2.428892 2.780224 35 H 6.241946 2.669728 4.491319 6.024022 6.347769 36 H 3.734613 5.610705 3.030615 3.326956 4.057059 37 H 2.446276 6.588385 8.087906 5.294067 6.157610 38 H 4.433331 8.166311 9.363972 7.229415 8.159335 39 H 6.778409 9.926488 11.065457 9.500542 10.452922 40 H 7.123324 8.915704 8.841419 9.050099 9.981230 41 H 4.919313 6.875265 6.569942 6.601844 7.521218 42 H 5.274623 6.506248 2.259309 3.352477 3.524230 43 H 4.702366 6.971444 3.832241 2.599075 2.703589 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181981 6.620935 6.150785 0.000000 10 N 15.678308 14.237923 13.681776 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811962 15.410895 12 C 1.322655 2.200078 1.340549 7.194389 14.602504 13 C 3.609829 2.432716 1.452929 4.912330 12.370972 14 C 4.480618 2.871162 2.438413 3.779512 11.382495 15 C 4.923488 3.735775 3.286253 3.585359 10.939887 16 C 5.545471 4.219084 4.204065 3.989387 11.057425 17 C 6.140304 5.177246 5.143607 4.763513 11.238230 18 C 6.414872 5.851337 5.517189 5.014653 11.064664 19 C 5.670215 5.359320 4.752760 4.981040 11.298308 20 C 4.764340 4.266117 3.537177 4.479219 11.388777 21 C 5.778404 4.332115 3.760719 2.408605 9.954180 22 C 7.084281 5.394088 5.047187 1.301525 8.877407 23 C 9.193502 7.256050 7.183715 2.306980 7.768295 24 C 9.300245 7.567233 7.257599 1.376982 6.865846 25 C 10.626943 8.980615 8.586861 2.459327 5.390087 26 C 11.805648 10.039957 9.744846 3.737049 4.831788 27 C 13.039099 11.342125 10.982054 4.876594 3.509241 28 C 13.212410 11.691298 11.193842 5.074559 2.595219 29 C 12.178942 10.804412 10.209466 4.229189 3.510289 30 C 10.852771 9.431021 8.869501 2.845659 4.833025 31 C 14.570677 13.097423 12.564489 6.476491 1.159833 32 H 2.150652 2.100278 3.131274 8.562963 16.160904 33 H 2.150385 3.228120 2.128975 7.341928 14.525088 34 H 5.852830 4.200523 4.460015 4.096910 11.170340 35 H 7.452046 6.933187 6.600108 5.442141 10.772249 36 H 6.027935 4.878730 4.035733 2.571396 9.727528 37 H 10.054189 8.034313 8.076755 3.349824 7.731180 38 H 11.849550 9.953462 9.787610 4.091068 5.633147 39 H 13.949262 12.179285 11.880670 5.839040 3.491191 40 H 12.494382 11.279023 10.588677 4.862112 3.493132 41 H 10.075937 8.806490 8.150526 2.479002 5.649358 42 H 3.933460 3.307651 2.068636 4.962787 12.160902 43 H 4.155121 2.793252 2.085096 5.134239 12.484699 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056596 3.614555 1.517768 0.000000 15 C 4.658304 4.122771 2.692130 1.572103 0.000000 16 C 5.043866 5.040765 3.893797 2.590432 1.479084 17 C 5.771168 5.740972 4.991027 3.827761 2.451105 18 C 6.345594 5.883167 5.310163 4.373756 2.813112 19 C 5.827564 4.972138 4.517279 3.896148 2.435380 20 C 4.883502 3.909789 3.185585 2.686997 1.469433 21 C 5.477257 4.792688 2.598773 1.469023 1.584592 22 C 6.610910 6.176932 3.886068 2.620847 2.680473 23 C 8.506916 8.407926 6.088532 4.794252 4.887766 24 C 8.796810 8.380953 6.046681 4.835977 4.718620 25 C 10.195675 9.652195 7.329814 6.190552 5.946526 26 C 11.283942 10.869283 8.494515 7.334191 7.186332 27 C 12.574846 12.062244 9.703784 8.585242 8.353595 28 C 12.881632 12.172027 9.897557 8.852863 8.474873 29 C 11.949168 11.105975 8.924917 7.939429 7.460838 30 C 10.585364 9.802726 7.597373 6.570189 6.130768 31 C 14.277582 13.508676 11.258762 10.247891 9.829923 32 H 1.080213 3.136532 4.463220 4.873027 5.426485 33 H 3.150503 1.079563 2.876452 4.063518 4.430809 34 H 5.115684 5.456975 4.160557 2.759297 2.219279 35 H 7.404643 6.933241 6.349494 5.375720 3.807098 36 H 5.950304 4.890335 2.756751 2.177706 2.211850 37 H 9.280713 9.331919 7.031397 5.735402 5.865090 38 H 11.217486 10.981417 8.580639 7.388320 7.382917 39 H 13.427804 12.997892 10.609362 9.477102 9.302798 40 H 12.372921 11.386702 9.318725 8.419665 7.841518 41 H 9.908131 8.997577 6.901912 5.948629 5.402187 42 H 4.145740 2.666379 1.086333 2.176649 2.907521 43 H 3.904297 3.175115 1.092950 2.120432 3.562230 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448524 0.000000 19 C 2.775089 2.382841 1.350889 0.000000 20 C 2.440256 2.729899 2.349676 1.336454 0.000000 21 C 2.639519 3.734485 4.059062 3.642757 2.644890 22 C 3.100376 4.137631 4.645989 4.582755 3.860398 23 C 4.748877 5.594399 6.315877 6.620410 6.126068 24 C 4.818056 5.539047 5.952747 6.136329 5.728107 25 C 6.054298 6.589522 6.809327 7.017334 6.771113 26 C 7.169463 7.705139 8.034771 8.338926 8.098540 27 C 8.358084 8.781993 8.976343 9.282942 9.144502 28 C 8.590079 8.895923 8.862578 9.090476 9.059067 29 C 7.693871 7.959033 7.776860 7.902388 7.901660 30 C 6.385677 6.755766 6.674123 6.776237 6.670633 31 C 9.946669 10.176234 10.057321 10.289212 10.331915 32 H 5.571614 6.224275 6.926012 6.563617 5.725611 33 H 5.521543 6.133448 6.029377 4.941085 3.929284 34 H 1.082038 2.111832 3.397736 3.856984 3.429583 35 H 3.307819 2.185029 1.088529 2.160084 3.326908 36 H 3.478728 4.387727 4.375375 3.699593 2.711155 37 H 5.577795 6.368284 7.177195 7.587450 7.136485 38 H 7.268696 7.894804 8.405369 8.762457 8.441847 39 H 9.242512 9.676369 9.941880 10.298933 10.152374 40 H 8.154034 8.316080 7.947271 7.997453 8.091941 41 H 5.794714 6.125619 5.889359 5.866620 5.780914 42 H 4.305709 5.247928 5.271404 4.269426 2.964866 43 H 4.680005 5.878800 6.294714 5.551958 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889274 2.423901 0.000000 24 C 3.612278 2.217240 1.367388 0.000000 25 C 4.864040 3.588688 2.539836 1.475911 0.000000 26 C 6.093608 4.721436 3.029357 2.508522 1.400482 27 C 7.279005 5.973962 4.410656 3.779734 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490756 5.521082 4.950601 3.765181 2.421881 30 C 5.131196 4.136216 3.768391 2.486044 1.399935 31 C 8.828705 7.727474 6.621498 5.706019 4.230254 32 H 6.302767 7.324381 9.050041 9.460061 10.887563 33 H 5.009479 6.461455 8.796812 8.608586 9.784764 34 H 2.960619 3.076401 4.312609 4.685114 6.013801 35 H 4.893750 5.287809 6.708897 6.258318 6.924063 36 H 1.085133 2.128778 4.479195 3.910624 4.947734 37 H 4.931998 3.482962 1.080081 2.211013 2.943516 38 H 6.288628 4.840913 2.738267 2.738073 2.162428 39 H 8.220254 6.865736 5.072242 4.653622 3.404636 40 H 6.951540 6.156803 5.889980 4.632703 3.404676 41 H 4.481568 3.742413 4.034330 2.678142 2.147181 42 H 2.758274 4.153798 6.487361 6.216875 7.367792 43 H 3.078048 4.113092 6.091157 6.147148 7.433760 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918113 13.235182 13.610268 12.727626 11.354125 33 H 11.055594 12.180023 12.174865 11.039756 9.791889 34 H 6.984648 8.246244 8.652047 7.900014 6.573155 35 H 8.102986 8.923443 8.717398 7.641476 6.671382 36 H 6.251249 7.320113 7.320566 6.249434 4.962128 37 H 2.923500 4.253715 5.283554 5.303807 4.304205 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145007 1.083332 42 H 8.610080 9.730560 9.775274 8.706441 7.439669 43 H 8.502349 9.727588 10.008349 9.124616 7.809164 31 32 33 34 35 31 C 0.000000 32 H 15.019083 0.000000 33 H 13.463572 4.165985 0.000000 34 H 10.040030 5.510438 6.080520 0.000000 35 H 9.822285 7.950768 7.025760 4.190721 0.000000 36 H 8.638318 6.873436 4.873705 3.970073 5.143704 37 H 6.623478 9.745317 9.774913 5.015291 7.510546 38 H 4.583317 11.782586 11.261562 6.924085 8.544093 39 H 2.675138 14.051045 13.152238 9.050245 9.876344 40 H 2.676101 13.192898 11.226383 8.483372 7.734891 41 H 4.596811 10.721470 8.920110 6.136602 5.917739 42 H 11.083053 5.194896 2.573191 4.782277 6.256893 43 H 11.371410 4.811155 3.529808 4.757742 7.318241 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589659 2.280478 0.000000 39 H 8.309991 4.707680 2.454499 0.000000 40 H 6.579950 6.321475 4.956013 4.302101 0.000000 41 H 4.182925 4.775447 4.295504 4.955130 2.476303 42 H 2.492788 7.493907 8.823857 10.686076 8.984403 43 H 3.219984 6.969495 8.507360 10.579521 9.580689 41 42 43 41 H 0.000000 42 H 6.645262 0.000000 43 H 7.209452 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251298 0.0642732 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1510846487 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1169588602 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000014 0.000015 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1780 1253. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1313. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1806 1313. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001753 -0.000000181 0.000000205 2 9 -0.000000112 -0.000002556 -0.000000171 3 9 -0.000001519 0.000001101 -0.000000058 4 8 0.000001545 0.000000597 0.000000290 5 1 0.000001726 0.000000597 0.000000139 6 7 0.000000421 0.000001722 0.000000298 7 7 0.000001411 0.000001381 0.000000083 8 7 0.000000540 0.000001870 0.000000256 9 7 0.000000086 -0.000000019 -0.000000093 10 7 -0.000001799 -0.000001401 -0.000000299 11 6 0.000001165 0.000001327 0.000000061 12 6 0.000000047 0.000002202 0.000000144 13 6 0.000000473 0.000001901 0.000000304 14 6 0.000000433 0.000000945 0.000000083 15 6 -0.000000017 0.000000131 0.000000008 16 6 0.000000080 -0.000000935 -0.000000152 17 6 -0.000000515 -0.000001737 -0.000000204 18 6 -0.000001377 -0.000001271 -0.000000206 19 6 -0.000001882 -0.000000866 -0.000000074 20 6 -0.000001233 0.000000303 -0.000000228 21 6 0.000000030 0.000000762 0.000000063 22 6 0.000000622 0.000000221 -0.000000076 23 6 0.000001327 -0.000000751 0.000000116 24 6 0.000000482 -0.000000556 0.000000107 25 6 0.000000040 -0.000000679 -0.000000040 26 6 0.000000521 -0.000001004 0.000000063 27 6 0.000000083 -0.000001275 -0.000000148 28 6 -0.000000947 -0.000000997 -0.000000140 29 6 -0.000001379 -0.000000726 -0.000000291 30 6 -0.000000983 -0.000000394 -0.000000072 31 6 -0.000001328 -0.000001262 -0.000000161 32 1 0.000001763 0.000001054 0.000000238 33 1 -0.000000657 0.000002524 0.000000129 34 1 0.000000926 -0.000001169 -0.000000017 35 1 -0.000002030 -0.000002086 -0.000000276 36 1 -0.000000565 0.000001089 0.000000036 37 1 0.000001942 -0.000001065 0.000000120 38 1 0.000001349 -0.000001085 0.000000037 39 1 0.000000528 -0.000001437 -0.000000071 40 1 -0.000002242 -0.000000582 -0.000000250 41 1 -0.000001410 -0.000000259 -0.000000123 42 1 -0.000000301 0.000002149 0.000000114 43 1 0.000001003 0.000002418 0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002556 RMS 0.000001010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000064 Search for a local minimum. Step number 207 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= -5.18D-11 DEPred=-4.04D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-6.12556134D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846769D-03 Quartic linear search produced a step of -0.14436. Iteration 1 RMS(Cart)= 0.00002554 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 -0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56015 -0.00000 -0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 0.00000 -0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 -0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 -0.00000 -0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 -0.00000 -0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 -0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 0.00000 0.00000 2.79506 R24 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 -0.00000 -0.00000 -0.00000 -0.00000 2.54457 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73731 0.00000 0.00000 0.00000 0.00000 2.73731 R29 2.55281 -0.00000 -0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 -0.00000 0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 -0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 -0.00000 -0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 -0.00000 -0.00000 0.00000 0.00000 2.58399 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 -0.00000 -0.00000 0.00000 0.00000 2.78907 R37 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 -0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 -0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 -0.00000 -0.00000 -0.00000 2.04720 A1 1.55394 0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86583 0.00000 -0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 -0.00000 -0.00000 0.00000 0.00000 1.90991 A6 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 -0.00000 -0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 0.00000 0.00000 0.00000 0.00000 1.94977 A9 2.00075 -0.00000 -0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 -0.00000 -0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 -0.00000 -0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 -0.00000 0.00000 -0.00000 -0.00000 1.90511 A18 1.96091 -0.00000 -0.00000 0.00000 0.00000 1.96091 A19 1.87636 -0.00000 0.00000 -0.00000 0.00000 1.87636 A20 1.90636 0.00000 -0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 -0.00000 0.00000 -0.00000 -0.00000 2.00702 A23 2.00702 -0.00000 -0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 0.00000 -0.00000 0.00000 0.00000 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-0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 -0.00000 -0.00000 0.00155 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 0.000026 0.000004 NO Predicted change in Energy=-1.296619D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702863 5.253432 7.299984 2 9 0 -1.095069 8.018732 3.886599 3 9 0 3.921144 9.708289 4.018143 4 8 0 3.114600 5.637901 4.848984 5 1 0 3.291244 5.419321 3.912296 6 7 0 5.239004 7.464286 0.932080 7 7 0 4.373478 6.037482 2.444574 8 7 0 4.968084 7.082796 3.068156 9 7 0 2.058788 7.509276 8.470586 10 7 0 -0.511681 9.399497 15.388705 11 6 0 4.559883 6.315743 1.166697 12 6 0 5.473099 7.920351 2.151351 13 6 0 4.956315 7.167515 4.518565 14 6 0 3.554945 6.926151 5.049156 15 6 0 2.442629 8.032169 4.944383 16 6 0 1.083255 7.559946 4.602626 17 6 0 0.139091 8.436356 4.210717 18 6 0 0.379431 9.855961 4.369409 19 6 0 1.668188 10.259560 4.336077 20 6 0 2.682290 9.397531 4.456959 21 6 0 3.103867 7.548840 6.300881 22 6 0 2.323009 6.880688 7.361969 23 6 0 1.047563 5.474342 8.868863 24 6 0 1.335552 6.724877 9.341062 25 6 0 0.939871 7.282836 10.648897 26 6 0 0.403850 6.470884 11.656252 27 6 0 0.026656 7.010271 12.875426 28 6 0 0.187894 8.381323 13.106363 29 6 0 0.728907 9.202105 12.110885 30 6 0 1.100524 8.651700 10.894294 31 6 0 -0.198990 8.944588 14.368658 32 1 0 4.193072 5.666434 0.385218 33 1 0 5.989602 8.831737 2.412227 34 1 0 0.852070 6.506193 4.686077 35 1 0 -0.453348 10.488381 4.671766 36 1 0 3.744860 8.323859 6.708297 37 1 0 0.485848 4.683659 9.344122 38 1 0 0.287446 5.404413 11.498582 39 1 0 -0.386141 6.374521 13.650264 40 1 0 0.854383 10.263534 12.292049 41 1 0 1.519987 9.281006 10.118645 42 1 0 5.344809 8.140576 4.805520 43 1 0 5.602127 6.386934 4.928638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208311 0.000000 3 F 5.961292 5.294743 0.000000 4 O 2.854508 4.931111 4.231887 0.000000 5 H 3.745251 5.098759 4.336269 0.977940 0.000000 6 N 7.611988 7.011211 4.036842 4.815695 4.105769 7 N 5.596599 5.992478 4.019396 2.743288 1.925503 8 N 5.649478 6.189318 2.981908 2.948639 2.508289 9 N 2.566286 5.587424 5.303610 4.211031 5.163804 10 N 9.355290 11.599366 12.207987 11.763724 12.728393 11 C 6.848962 6.502040 4.477511 4.013422 3.154573 12 C 6.916326 6.794233 3.014996 4.248450 3.757203 13 C 4.688811 6.143549 2.788823 2.416777 2.489218 14 C 3.360718 4.916086 2.989546 1.376066 1.905918 15 C 3.717188 3.692478 2.419360 2.488607 2.934677 16 C 3.602730 2.338434 3.607023 2.807367 3.151832 17 C 4.703186 1.342615 3.994849 4.134294 4.373514 18 C 5.614536 2.404717 3.562152 5.050066 5.326479 19 C 5.817840 3.585935 2.341109 4.869796 5.122677 20 C 5.120120 4.061384 1.350515 3.804654 4.061237 21 C 2.868783 4.866274 3.246853 2.399960 3.205511 22 C 1.742523 5.005656 4.661602 2.913113 3.869537 23 C 1.714526 5.990638 7.050763 4.523142 5.441019 24 C 2.542846 6.110085 6.627179 4.952301 5.916140 25 C 3.989468 7.100084 7.664053 6.408919 7.374512 26 C 4.706027 8.062884 9.010708 7.374342 8.331368 27 C 6.081259 9.114509 10.044790 8.708763 9.670903 28 C 6.767043 9.315660 9.914320 9.180211 10.145694 29 C 6.299632 8.506828 8.714302 8.433876 9.385728 30 C 4.982981 7.370825 7.506912 7.048777 7.999739 31 C 8.198038 10.560952 11.166552 10.608404 11.573450 32 H 7.361093 6.764423 5.441386 4.592290 3.648922 33 H 7.420954 7.281985 2.761490 4.940041 4.601731 34 H 3.020889 2.591967 4.485395 2.428891 2.780215 35 H 6.241912 2.669730 4.491319 6.024020 6.347766 36 H 3.734617 5.610704 3.030619 3.326956 4.057059 37 H 2.446276 6.588366 8.087906 5.294070 6.157612 38 H 4.433332 8.166290 9.363978 7.229417 8.159336 39 H 6.778409 9.926488 11.065463 9.500543 10.452922 40 H 7.123324 8.915777 8.841427 9.050098 9.981230 41 H 4.919314 6.875336 6.569950 6.601843 7.521219 42 H 5.274630 6.506251 2.259316 3.352477 3.524232 43 H 4.702379 6.971445 3.832245 2.599074 2.703592 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181985 6.620935 6.150784 0.000000 10 N 15.678310 14.237922 13.681770 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811965 15.410899 12 C 1.322655 2.200078 1.340549 7.194390 14.602500 13 C 3.609829 2.432717 1.452929 4.912324 12.370960 14 C 4.480620 2.871162 2.438413 3.779512 11.382494 15 C 4.923492 3.735772 3.286253 3.585368 10.939899 16 C 5.545476 4.219081 4.204065 3.989405 11.057453 17 C 6.140317 5.177247 5.143612 4.763529 11.238263 18 C 6.414888 5.851340 5.517195 5.014661 11.064688 19 C 5.670228 5.359321 4.752765 4.981044 11.298323 20 C 4.764346 4.266115 3.537178 4.479227 11.388789 21 C 5.778407 4.332115 3.760720 2.408605 9.954178 22 C 7.084284 5.394089 5.047187 1.301525 8.877406 23 C 9.193507 7.256054 7.183718 2.306980 7.768296 24 C 9.300250 7.567235 7.257599 1.376982 6.865846 25 C 10.626947 8.980616 8.586859 2.459327 5.390087 26 C 11.805652 10.039960 9.744848 3.737050 4.831788 27 C 13.039103 11.342127 10.982054 4.876595 3.509242 28 C 13.212413 11.691298 11.193837 5.074558 2.595219 29 C 12.178943 10.804411 10.209458 4.229187 3.510288 30 C 10.852773 9.431020 8.869494 2.845657 4.833025 31 C 14.570679 13.097423 12.564484 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562967 16.160911 33 H 2.150385 3.228120 2.128975 7.341928 14.525081 34 H 5.852831 4.200516 4.460012 4.096933 11.170374 35 H 7.452065 6.933191 6.600114 5.442144 10.772272 36 H 6.027936 4.878730 4.035733 2.571390 9.727518 37 H 10.054195 8.034318 8.076760 3.349824 7.731182 38 H 11.849556 9.953467 9.787616 4.091071 5.633147 39 H 13.949267 12.179288 11.880673 5.839042 3.491192 40 H 12.494382 11.279020 10.588665 4.862109 3.493131 41 H 10.075938 8.806487 8.150515 2.478998 5.649357 42 H 3.933459 3.307651 2.068636 4.962780 12.160886 43 H 4.155120 2.793254 2.085096 5.134228 12.484677 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056598 3.614557 1.517768 0.000000 15 C 4.658304 4.122776 2.692130 1.572101 0.000000 16 C 5.043867 5.040771 3.893797 2.590432 1.479084 17 C 5.771175 5.740983 4.991029 3.827761 2.451106 18 C 6.345604 5.883182 5.310165 4.373755 2.813112 19 C 5.827570 4.972150 4.517280 3.896146 2.435378 20 C 4.883503 3.909796 3.185586 2.686996 1.469433 21 C 5.477258 4.792691 2.598773 1.469024 1.584591 22 C 6.610913 6.176934 3.886067 2.620847 2.680474 23 C 8.506921 8.407931 6.088535 4.794254 4.887764 24 C 8.796815 8.380955 6.046679 4.835977 4.718625 25 C 10.195679 9.652195 7.329808 6.190552 5.946534 26 C 11.283946 10.869287 8.494516 7.334193 7.186336 27 C 12.574850 12.062246 9.703782 8.585244 8.353601 28 C 12.881636 12.172025 9.897547 8.852862 8.474885 29 C 11.949172 11.105970 8.924900 7.939426 7.460854 30 C 10.585368 9.802722 7.597358 6.570187 6.130784 31 C 14.277586 13.508673 11.258751 10.247889 9.829935 32 H 1.080213 3.136533 4.463221 4.873028 5.426485 33 H 3.150503 1.079563 2.876452 4.063521 4.430816 34 H 5.115680 5.456976 4.160557 2.759298 2.219280 35 H 7.404655 6.933257 6.349494 5.375716 3.807096 36 H 5.950304 4.890336 2.756751 2.177706 2.211850 37 H 9.280719 9.331925 7.031402 5.735404 5.865085 38 H 11.217491 10.981425 8.580647 7.388325 7.382916 39 H 13.427809 12.997896 10.609363 9.477105 9.302801 40 H 12.372924 11.386694 9.318703 8.419660 7.841538 41 H 9.908135 8.997570 6.901890 5.948624 5.402208 42 H 4.145740 2.666378 1.086333 2.176649 2.907522 43 H 3.904298 3.175113 1.092950 2.120432 3.562229 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448524 0.000000 19 C 2.775087 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336453 0.000000 21 C 2.639520 3.734483 4.059057 3.642750 2.644889 22 C 3.100380 4.137631 4.645983 4.582749 3.860397 23 C 4.748874 5.594388 6.315859 6.620395 6.126063 24 C 4.818067 5.539054 5.952746 6.136326 5.728110 25 C 6.054316 6.589539 6.809334 7.017337 6.771119 26 C 7.169470 7.705140 8.034764 8.338920 8.098542 27 C 8.358096 8.782002 8.976343 9.282941 9.144506 28 C 8.590104 8.895951 8.862596 9.090487 9.059078 29 C 7.693907 7.959077 7.776896 7.902411 7.901676 30 C 6.385712 6.755808 6.674155 6.776258 6.670648 31 C 9.946696 10.176265 10.057343 10.289226 10.331927 32 H 5.571613 6.224281 6.926022 6.563622 5.725611 33 H 5.521552 6.133462 6.029396 4.941102 3.929295 34 H 1.082038 2.111832 3.397736 3.856982 3.429583 35 H 3.307818 2.185030 1.088529 2.160084 3.326908 36 H 3.478729 4.387725 4.375368 3.699586 2.711154 37 H 5.577788 6.368267 7.177172 7.587431 7.136478 38 H 7.268690 7.894788 8.405347 8.762441 8.441844 39 H 9.242517 9.676368 9.941871 10.298926 10.152375 40 H 8.154079 8.316138 7.947322 7.997486 8.091962 41 H 5.794761 6.125678 5.889411 5.866653 5.780936 42 H 4.305710 5.247931 5.271406 4.269428 2.964868 43 H 4.680005 5.878801 6.294715 5.551958 4.220382 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539836 1.475911 0.000000 26 C 6.093610 4.721438 3.029357 2.508523 1.400482 27 C 7.279006 5.973963 4.410655 3.779734 2.421918 28 C 7.450538 6.309413 5.210181 4.270647 2.794868 29 C 6.490752 5.521081 4.950602 3.765181 2.421881 30 C 5.131192 4.136215 3.768393 2.486044 1.399935 31 C 8.828703 7.727473 6.621499 5.706019 4.230254 32 H 6.302768 7.324384 9.050047 9.460067 10.887569 33 H 5.009483 6.461458 8.796817 8.608588 9.784764 34 H 2.960624 3.076411 4.312613 4.685132 6.013826 35 H 4.893740 5.287797 6.708871 6.258310 6.924065 36 H 1.085133 2.128776 4.479197 3.910621 4.947729 37 H 4.931998 3.482963 1.080081 2.211013 2.943517 38 H 6.288632 4.840917 2.738265 2.738073 2.162428 39 H 8.220256 6.865737 5.072241 4.653622 3.404636 40 H 6.951535 6.156801 5.889982 4.632703 3.404676 41 H 4.481562 3.742410 4.034332 2.678142 2.147181 42 H 2.758274 4.153797 6.487363 6.216871 7.367785 43 H 3.078048 4.113090 6.091162 6.147142 7.433750 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918118 13.235188 13.610276 12.727634 11.354133 33 H 11.055598 12.180024 12.174861 11.039748 9.791882 34 H 6.984661 8.246262 8.652079 7.900056 6.573195 35 H 8.102970 8.923435 8.717414 7.641513 6.671415 36 H 6.251250 7.320112 7.320558 6.249420 4.962113 37 H 2.923498 4.253715 5.283556 5.303811 4.304209 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392692 2.145006 1.083332 42 H 8.610080 9.730556 9.775262 8.706420 7.439649 43 H 8.502348 9.727583 10.008332 9.124589 7.809139 31 32 33 34 35 31 C 0.000000 32 H 15.019090 0.000000 33 H 13.463567 4.165985 0.000000 34 H 10.040063 5.510433 6.080525 0.000000 35 H 9.822306 7.950779 7.025780 4.190721 0.000000 36 H 8.638309 6.873436 4.873707 3.970078 5.143692 37 H 6.623480 9.745323 9.774918 5.015290 7.510513 38 H 4.583317 11.782590 11.261571 6.924085 8.544058 39 H 2.675138 14.051050 13.152242 9.050257 9.876325 40 H 2.676101 13.192907 11.226370 8.483421 7.734949 41 H 4.596810 10.721479 8.920099 6.136652 5.917795 42 H 11.083039 5.194896 2.573191 4.782278 6.256893 43 H 11.371391 4.811156 3.529804 4.757741 7.318240 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589667 2.280472 0.000000 39 H 8.309994 4.707678 2.454498 0.000000 40 H 6.579931 6.321479 4.956013 4.302101 0.000000 41 H 4.182902 4.775451 4.295504 4.955130 2.476302 42 H 2.492787 7.493910 8.823865 10.686077 8.984375 43 H 3.219985 6.969502 8.507371 10.579521 9.580653 41 42 43 41 H 0.000000 42 H 6.645235 0.000000 43 H 7.209417 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251291 0.0642731 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1506732142 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1165474351 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000006 -0.000011 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 7. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2861 1721. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3252 241. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001747 -0.000000356 0.000000181 2 9 -0.000000144 -0.000002562 -0.000000214 3 9 -0.000001510 0.000001052 -0.000000096 4 8 0.000001609 0.000000573 0.000000076 5 1 0.000001751 0.000000604 0.000000265 6 7 0.000000399 0.000001924 0.000000096 7 7 0.000001409 0.000001406 0.000000222 8 7 0.000000551 0.000001761 0.000000201 9 7 -0.000000161 0.000000115 -0.000000018 10 7 -0.000001766 -0.000001464 -0.000000380 11 6 0.000001180 0.000001311 0.000000283 12 6 0.000000017 0.000002105 0.000000208 13 6 0.000000571 0.000001943 0.000000098 14 6 0.000000392 0.000000570 0.000000165 15 6 -0.000000151 0.000000379 -0.000000250 16 6 0.000000174 -0.000000995 0.000000023 17 6 -0.000000600 -0.000001772 -0.000000020 18 6 -0.000001593 -0.000001563 -0.000000289 19 6 -0.000001605 -0.000000255 -0.000000183 20 6 -0.000001157 0.000000056 -0.000000030 21 6 0.000000172 0.000000663 0.000000118 22 6 0.000000415 0.000000112 0.000000033 23 6 0.000001504 -0.000000656 0.000000072 24 6 0.000000490 -0.000000512 0.000000045 25 6 0.000000046 -0.000000660 -0.000000019 26 6 0.000000682 -0.000000974 -0.000000114 27 6 0.000000143 -0.000001419 -0.000000095 28 6 -0.000000873 -0.000001143 -0.000000365 29 6 -0.000001431 -0.000000540 -0.000000396 30 6 -0.000001044 -0.000000610 -0.000000182 31 6 -0.000001521 -0.000001000 0.000000313 32 1 0.000001733 0.000001068 0.000000216 33 1 -0.000000687 0.000002527 0.000000128 34 1 0.000000931 -0.000001067 -0.000000019 35 1 -0.000002073 -0.000002039 -0.000000370 36 1 -0.000000507 0.000001148 0.000000067 37 1 0.000002033 -0.000001052 0.000000097 38 1 0.000001425 -0.000001057 0.000000084 39 1 0.000000571 -0.000001438 0.000000018 40 1 -0.000002322 -0.000000570 -0.000000233 41 1 -0.000001468 -0.000000247 -0.000000153 42 1 -0.000000320 0.000002219 0.000000125 43 1 0.000000986 0.000002413 0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002562 RMS 0.000001019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000462 RMS 0.000000111 Search for a local minimum. Step number 208 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 208 DE= 2.00D-11 DEPred=-1.30D-11 R=-1.54D+00 Trust test=-1.54D+00 RLast= 7.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-2.84724367D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.27692 0.72308 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003743 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 -0.00000 0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60039 0.00000 -0.00000 0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56015 R8 2.49946 0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 -0.00000 -0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 -0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 -0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 -0.00000 0.00000 0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 0.00000 -0.00000 0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 -0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 -0.00001 -0.00000 2.97084 R22 2.77605 0.00000 -0.00000 0.00000 0.00000 2.77605 R23 2.79506 -0.00000 -0.00000 0.00000 0.00000 2.79507 R24 2.77683 -0.00000 -0.00000 0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54457 0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 -0.00000 -0.00000 0.00000 0.00000 2.04476 R28 2.73731 0.00000 -0.00000 0.00000 0.00000 2.73732 R29 2.55281 0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 -0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 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=-6.501435D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702898 5.253418 7.299991 2 9 0 -1.095078 8.018779 3.886677 3 9 0 3.921151 9.708281 4.018118 4 8 0 3.114595 5.637898 4.848974 5 1 0 3.291234 5.419319 3.912284 6 7 0 5.238997 7.464272 0.932064 7 7 0 4.373465 6.037475 2.444561 8 7 0 4.968080 7.082784 3.068141 9 7 0 2.058797 7.509272 8.470581 10 7 0 -0.511736 9.399509 15.388672 11 6 0 4.559869 6.315733 1.166683 12 6 0 5.473098 7.920336 2.151334 13 6 0 4.956317 7.167503 4.518550 14 6 0 3.554949 6.926144 5.049148 15 6 0 2.442643 8.032171 4.944390 16 6 0 1.083258 7.559963 4.602652 17 6 0 0.139094 8.436386 4.210775 18 6 0 0.379450 9.855988 4.369481 19 6 0 1.668210 10.259573 4.336124 20 6 0 2.682307 9.397534 4.456970 21 6 0 3.103888 7.548830 6.300881 22 6 0 2.323028 6.880680 7.361969 23 6 0 1.047590 5.474330 8.868866 24 6 0 1.335564 6.724872 9.341059 25 6 0 0.939871 7.282834 10.648888 26 6 0 0.403883 6.470877 11.656256 27 6 0 0.026675 7.010268 12.875424 28 6 0 0.187865 8.381329 13.106342 29 6 0 0.728846 9.202115 12.110850 30 6 0 1.100478 8.651707 10.894266 31 6 0 -0.199033 8.944598 14.368630 32 1 0 4.193051 5.666427 0.385206 33 1 0 5.989608 8.831719 2.412209 34 1 0 0.852067 6.506210 4.686093 35 1 0 -0.453316 10.488412 4.671866 36 1 0 3.744891 8.323840 6.708297 37 1 0 0.485878 4.683646 9.344128 38 1 0 0.287517 5.404400 11.498602 39 1 0 -0.386096 6.374513 13.650273 40 1 0 0.854286 10.263552 12.291999 41 1 0 1.519916 9.281017 10.118606 42 1 0 5.344816 8.140563 4.805503 43 1 0 5.602130 6.386921 4.928620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208320 0.000000 3 F 5.961304 5.294737 0.000000 4 O 2.854505 4.931120 4.231888 0.000000 5 H 3.745250 5.098781 4.336265 0.977940 0.000000 6 N 7.611989 7.011256 4.036833 4.815694 4.105767 7 N 5.596596 5.992514 4.019389 2.743286 1.925501 8 N 5.649474 6.189343 2.981904 2.948639 2.508288 9 N 2.566286 5.587369 5.303624 4.211032 5.163805 10 N 9.355289 11.599250 12.208003 11.763726 12.728393 11 C 6.848961 6.502088 4.477502 4.013420 3.154571 12 C 6.916324 6.794265 3.014991 4.248450 3.757202 13 C 4.688803 6.143559 2.788827 2.416778 2.489219 14 C 3.360715 4.916090 2.989551 1.376066 1.905919 15 C 3.717197 3.692479 2.419361 2.488607 2.934679 16 C 3.602741 2.338435 3.607019 2.807372 3.151844 17 C 4.703193 1.342615 3.994846 4.134301 4.373532 18 C 5.614540 2.404717 3.562151 5.050070 5.326495 19 C 5.817843 3.585933 2.341110 4.869797 5.122685 20 C 5.120128 4.061383 1.350515 3.804656 4.061240 21 C 2.868783 4.866265 3.246868 2.399961 3.205513 22 C 1.742523 5.005633 4.661616 2.913113 3.869538 23 C 1.714526 5.990613 7.050777 4.523140 5.441018 24 C 2.542846 6.110032 6.627193 4.952301 5.916139 25 C 3.989467 7.100008 7.664067 6.408919 7.374512 26 C 4.706027 8.062830 9.010722 7.374341 8.331367 27 C 6.081258 9.114439 10.044804 8.708763 9.670902 28 C 6.767042 9.315557 9.914335 9.180212 10.145694 29 C 6.299631 8.506703 8.714317 8.433878 9.385727 30 C 4.982980 7.370709 7.506927 7.048778 7.999739 31 C 8.198037 10.560842 11.166568 10.608405 11.573449 32 H 7.361094 6.764478 5.441376 4.592288 3.648920 33 H 7.420952 7.282011 2.761488 4.940042 4.601730 34 H 3.020905 2.591968 4.485390 2.428894 2.780224 35 H 6.241912 2.669732 4.491320 6.024022 6.347781 36 H 3.734613 5.610695 3.030644 3.326957 4.057060 37 H 2.446277 6.588345 8.087919 5.294068 6.157610 38 H 4.433331 8.166268 9.363991 7.229415 8.159335 39 H 6.778409 9.926433 11.065477 9.500542 10.452922 40 H 7.123323 8.915630 8.841442 9.050100 9.981229 41 H 4.919312 6.875200 6.569965 6.601844 7.521218 42 H 5.274623 6.506251 2.259322 3.352478 3.524232 43 H 4.702366 6.971456 3.832250 2.599079 2.703597 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181988 6.620936 6.150787 0.000000 10 N 15.678316 14.237924 13.681780 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410900 12 C 1.322655 2.200078 1.340549 7.194395 14.602511 13 C 3.609829 2.432717 1.452929 4.912329 12.370975 14 C 4.480622 2.871162 2.438414 3.779513 11.382497 15 C 4.923501 3.735777 3.286256 3.585357 10.939882 16 C 5.545497 4.219098 4.204077 3.989376 11.057404 17 C 6.140355 5.177277 5.143634 4.763480 11.238175 18 C 6.414930 5.851369 5.517216 5.014609 11.064591 19 C 5.670260 5.359340 4.752779 4.981009 11.298261 20 C 4.764360 4.266123 3.537184 4.479216 11.388768 21 C 5.778411 4.332116 3.760721 2.408605 9.954180 22 C 7.084288 5.394089 5.047188 1.301525 8.877407 23 C 9.193508 7.256051 7.183716 2.306981 7.768294 24 C 9.300252 7.567235 7.257601 1.376982 6.865846 25 C 10.626950 8.980616 8.586863 2.459327 5.390087 26 C 11.805654 10.039958 9.744847 3.737049 4.831788 27 C 13.039106 11.342126 10.982056 4.876594 3.509242 28 C 13.212417 11.691299 11.193844 5.074559 2.595220 29 C 12.178950 10.804413 10.209469 4.229190 3.510289 30 C 10.852779 9.431022 8.869504 2.845660 4.833025 31 C 14.570684 13.097425 12.564492 6.476491 1.159833 32 H 2.150652 2.100278 3.131275 8.562968 16.160908 33 H 2.150385 3.228120 2.128975 7.341935 14.525097 34 H 5.852843 4.200527 4.460019 4.096911 11.170333 35 H 7.452111 6.933221 6.600134 5.442079 10.772143 36 H 6.027941 4.878731 4.035734 2.571397 9.727531 37 H 10.054195 8.034315 8.076758 3.349824 7.731178 38 H 11.849555 9.953462 9.787610 4.091067 5.633148 39 H 13.949268 12.179286 11.880672 5.839040 3.491191 40 H 12.494390 11.279025 10.588680 4.862113 3.493132 41 H 10.075946 8.806491 8.150529 2.479004 5.649358 42 H 3.933459 3.307650 2.068635 4.962786 12.160905 43 H 4.155119 2.793256 2.085096 5.134235 12.484700 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056599 3.614559 1.517768 0.000000 15 C 4.658312 4.122781 2.692127 1.572099 0.000000 16 C 5.043888 5.040786 3.893801 2.590433 1.479085 17 C 5.771215 5.741011 4.991035 3.827763 2.451106 18 C 6.345645 5.883212 5.310168 4.373755 2.813111 19 C 5.827599 4.972174 4.517281 3.896144 2.435375 20 C 4.883515 3.909807 3.185585 2.686997 1.469433 21 C 5.477262 4.792694 2.598771 1.469024 1.584592 22 C 6.610914 6.176937 3.886066 2.620847 2.680472 23 C 8.506920 8.407931 6.088533 4.794253 4.887764 24 C 8.796815 8.380958 6.046682 4.835978 4.718618 25 C 10.195679 9.652201 7.329814 6.190553 5.946522 26 C 11.283946 10.869288 8.494516 7.334192 7.186330 27 C 12.574850 12.062250 9.703785 8.585243 8.353592 28 C 12.881636 12.172034 9.897559 8.852864 8.474869 29 C 11.949173 11.105983 8.924919 7.939430 7.460833 30 C 10.585369 9.802733 7.597375 6.570191 6.130763 31 C 14.277587 13.508683 11.258765 10.247892 9.829918 32 H 1.080213 3.136533 4.463221 4.873030 5.426493 33 H 3.150503 1.079563 2.876452 4.063523 4.430821 34 H 5.115694 5.456985 4.160559 2.759298 2.219280 35 H 7.404699 6.933288 6.349494 5.375713 3.807095 36 H 5.950308 4.890340 2.756748 2.177707 2.211852 37 H 9.280717 9.331925 7.031399 5.735403 5.865087 38 H 11.217489 10.981421 8.580638 7.388320 7.382916 39 H 13.427808 12.997897 10.609362 9.477103 9.302795 40 H 12.372925 11.386711 9.318728 8.419666 7.841512 41 H 9.908136 8.997585 6.901914 5.948630 5.402181 42 H 4.145740 2.666378 1.086333 2.176649 2.907515 43 H 3.904299 3.175111 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775085 2.382838 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639517 3.734475 4.059045 3.642741 2.644890 22 C 3.100369 4.137609 4.645959 4.582733 3.860396 23 C 4.748866 5.594368 6.315838 6.620383 6.126064 24 C 4.818043 5.539010 5.952699 6.136297 5.728103 25 C 6.054282 6.589478 6.809269 7.017296 6.771107 26 C 7.169449 7.705098 8.034716 8.338890 8.098535 27 C 8.358068 8.781947 8.976283 9.282902 9.144496 28 C 8.590059 8.895871 8.862509 9.090432 9.059059 29 C 7.693849 7.958978 7.776788 7.902341 7.901650 30 C 6.385657 6.755714 6.674054 6.776192 6.670624 31 C 9.946649 10.176179 10.057250 10.289166 10.331906 32 H 5.571637 6.224326 6.926068 6.563655 5.725624 33 H 5.521564 6.133485 6.029421 4.941123 3.929304 34 H 1.082038 2.111833 3.397737 3.856980 3.429581 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478727 4.387717 4.375355 3.699577 2.711158 37 H 5.577783 6.368252 7.177155 7.587422 7.136481 38 H 7.268685 7.894769 8.405323 8.762426 8.441843 39 H 9.242497 9.676325 9.941822 10.298895 10.152368 40 H 8.154011 8.316022 7.947193 7.997402 8.091930 41 H 5.794692 6.125564 5.889287 5.866572 5.780904 42 H 4.305708 5.247929 5.271400 4.269420 2.964862 43 H 4.680009 5.878807 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093608 4.721436 3.029357 2.508522 1.400482 27 C 7.279005 5.973962 4.410655 3.779733 2.421918 28 C 7.450540 6.309413 5.210179 4.270647 2.794868 29 C 6.490756 5.521082 4.950600 3.765181 2.421881 30 C 5.131196 4.136217 3.768390 2.486044 1.399935 31 C 8.828705 7.727474 6.621498 5.706019 4.230254 32 H 6.302772 7.324386 9.050046 9.460065 10.887567 33 H 5.009486 6.461461 8.796819 8.608593 9.784772 34 H 2.960624 3.076404 4.312609 4.685113 6.013798 35 H 4.893723 5.287766 6.708841 6.258250 6.923979 36 H 1.085133 2.128777 4.479196 3.910625 4.947736 37 H 4.931999 3.482963 1.080081 2.211013 2.943516 38 H 6.288627 4.840913 2.738268 2.738072 2.162428 39 H 8.220254 6.865736 5.072242 4.653622 3.404636 40 H 6.951541 6.156803 5.889979 4.632703 3.404676 41 H 4.481569 3.742413 4.034329 2.678142 2.147181 42 H 2.758272 4.153797 6.487362 6.216876 7.367794 43 H 3.078043 4.113088 6.091157 6.147146 7.433760 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399684 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918117 13.235187 13.610272 12.727629 11.354129 33 H 11.055601 12.180030 12.174873 11.039767 9.791899 34 H 6.984647 8.246241 8.652041 7.900006 6.573148 35 H 8.102906 8.923354 8.717299 7.641371 6.671283 36 H 6.251249 7.320114 7.320568 6.249438 4.962132 37 H 2.923500 4.253715 5.283552 5.303805 4.304204 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407089 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145006 1.083332 42 H 8.610081 9.730561 9.775277 8.706444 7.439671 43 H 8.502347 9.727587 10.008349 9.124617 7.809165 31 32 33 34 35 31 C 0.000000 32 H 15.019087 0.000000 33 H 13.463581 4.165985 0.000000 34 H 10.040023 5.510449 6.080531 0.000000 35 H 9.822182 7.950832 7.025806 4.190723 0.000000 36 H 8.638321 6.873440 4.873712 3.970078 5.143672 37 H 6.623476 9.745321 9.774919 5.015289 7.510488 38 H 4.583317 11.782590 11.261567 6.924086 8.544023 39 H 2.675138 14.051049 13.152244 9.050244 9.876258 40 H 2.676101 13.192902 11.226394 8.483362 7.734780 41 H 4.596811 10.721474 8.920122 6.136593 5.917637 42 H 11.083056 5.194896 2.573190 4.782276 6.256883 43 H 11.371411 4.811157 3.529802 4.757746 7.318236 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589658 2.280480 0.000000 39 H 8.309992 4.707681 2.454499 0.000000 40 H 6.579955 6.321473 4.956013 4.302101 0.000000 41 H 4.182931 4.775445 4.295504 4.955130 2.476303 42 H 2.492785 7.493909 8.823856 10.686077 8.984407 43 H 3.219975 6.969497 8.507357 10.579519 9.580691 41 42 43 41 H 0.000000 42 H 6.645266 0.000000 43 H 7.209453 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251302 0.0642733 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1514059251 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1172801282 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000007 0.000009 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2319 1651. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1917 70. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001646 -0.000000312 0.000000054 2 9 -0.000000220 -0.000002634 -0.000000224 3 9 -0.000001335 0.000001122 -0.000000066 4 8 0.000001540 0.000000551 0.000000158 5 1 0.000001765 0.000000658 0.000000201 6 7 0.000000387 0.000001891 0.000000151 7 7 0.000001317 0.000001268 0.000000303 8 7 0.000000550 0.000001827 0.000000153 9 7 0.000000042 0.000000015 0.000000026 10 7 -0.000001734 -0.000001421 -0.000000260 11 6 0.000001326 0.000001463 0.000000203 12 6 0.000000029 0.000002049 0.000000125 13 6 0.000000384 0.000001853 0.000000171 14 6 0.000000737 0.000000965 0.000000151 15 6 -0.000000382 -0.000000074 -0.000000010 16 6 0.000000228 -0.000000964 -0.000000006 17 6 -0.000000406 -0.000001484 -0.000000139 18 6 -0.000001690 -0.000001685 -0.000000239 19 6 -0.000001881 -0.000000263 -0.000000295 20 6 -0.000001078 0.000000094 0.000000041 21 6 -0.000000031 0.000000564 0.000000074 22 6 0.000000474 0.000000114 0.000000087 23 6 0.000001475 -0.000000707 0.000000048 24 6 0.000000516 -0.000000353 -0.000000018 25 6 0.000000014 -0.000000617 -0.000000029 26 6 0.000000559 -0.000000968 -0.000000035 27 6 0.000000094 -0.000001104 -0.000000059 28 6 -0.000000874 -0.000001068 -0.000000186 29 6 -0.000001459 -0.000000737 -0.000000087 30 6 -0.000000975 -0.000000570 -0.000000147 31 6 -0.000001439 -0.000001229 -0.000000219 32 1 0.000001756 0.000001065 0.000000239 33 1 -0.000000701 0.000002502 0.000000108 34 1 0.000000904 -0.000001059 0.000000008 35 1 -0.000001963 -0.000002071 -0.000000369 36 1 -0.000000536 0.000001189 0.000000009 37 1 0.000002010 -0.000001089 0.000000101 38 1 0.000001330 -0.000001075 0.000000023 39 1 0.000000506 -0.000001416 -0.000000060 40 1 -0.000002210 -0.000000627 -0.000000225 41 1 -0.000001377 -0.000000267 -0.000000148 42 1 -0.000000295 0.000002220 0.000000132 43 1 0.000000993 0.000002383 0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002634 RMS 0.000001008 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 0.000000053 Search for a local minimum. Step number 209 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= 1.27D-11 DEPred=-6.50D-11 R=-1.96D-01 Trust test=-1.96D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-6.66872912D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.66216 0.33784 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56015 -0.00000 -0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 -0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 -0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 0.00000 -0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 -0.00000 0.00000 -0.00000 2.86817 R19 2.05287 0.00000 -0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 0.00000 -0.00000 0.00000 0.00000 2.06538 R21 2.97084 -0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 -0.00000 -0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 -0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 -0.00000 0.00000 0.00000 2.99444 R26 2.54456 0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 -0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 0.02164 D91 0.00882 0.00000 -0.00000 -0.00000 -0.00000 0.00882 D92 -3.12035 -0.00000 -0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 0.00000 0.00000 3.12459 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 -0.00000 0.00000 0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 -0.00000 0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 -0.00000 0.00000 0.00000 -3.14004 D107 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 0.00000 0.00000 -0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 -0.00000 -0.00000 0.00155 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 0.000016 0.000004 NO Predicted change in Energy=-1.449530D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702887 5.253422 7.299991 2 9 0 -1.095070 8.018761 3.886639 3 9 0 3.921155 9.708284 4.018138 4 8 0 3.114596 5.637899 4.848979 5 1 0 3.291237 5.419320 3.912290 6 7 0 5.238991 7.464280 0.932070 7 7 0 4.373466 6.037478 2.444567 8 7 0 4.968080 7.082788 3.068147 9 7 0 2.058793 7.509274 8.470584 10 7 0 -0.511717 9.399503 15.388686 11 6 0 4.559866 6.315739 1.166689 12 6 0 5.473094 7.920343 2.151340 13 6 0 4.956317 7.167506 4.518557 14 6 0 3.554949 6.926145 5.049153 15 6 0 2.442639 8.032171 4.944389 16 6 0 1.083259 7.559958 4.602643 17 6 0 0.139097 8.436376 4.210747 18 6 0 0.379447 9.855978 4.369440 19 6 0 1.668207 10.259570 4.336098 20 6 0 2.682304 9.397533 4.456967 21 6 0 3.103881 7.548834 6.300883 22 6 0 2.323021 6.880683 7.361970 23 6 0 1.047583 5.474334 8.868867 24 6 0 1.335560 6.724874 9.341061 25 6 0 0.939871 7.282834 10.648892 26 6 0 0.403873 6.470878 11.656256 27 6 0 0.026670 7.010267 12.875427 28 6 0 0.187875 8.381326 13.106351 29 6 0 0.728865 9.202111 12.110864 30 6 0 1.100492 8.651704 10.894277 31 6 0 -0.199018 8.944593 14.368642 32 1 0 4.193049 5.666433 0.385211 33 1 0 5.989601 8.831726 2.412216 34 1 0 0.852068 6.506206 4.686093 35 1 0 -0.453325 10.488404 4.671805 36 1 0 3.744881 8.323847 6.708298 37 1 0 0.485871 4.683649 9.344128 38 1 0 0.287495 5.404403 11.498597 39 1 0 -0.386108 6.374514 13.650272 40 1 0 0.854317 10.263546 12.292018 41 1 0 1.519938 9.281014 10.118621 42 1 0 5.344816 8.140565 4.805511 43 1 0 5.602129 6.386923 4.928626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208323 0.000000 3 F 5.961297 5.294742 0.000000 4 O 2.854505 4.931114 4.231887 0.000000 5 H 3.745249 5.098768 4.336267 0.977940 0.000000 6 N 7.611986 7.011223 4.036837 4.815693 4.105767 7 N 5.596595 5.992490 4.019394 2.743286 1.925500 8 N 5.649474 6.189326 2.981905 2.948638 2.508287 9 N 2.566286 5.587394 5.303613 4.211031 5.163804 10 N 9.355290 11.599303 12.207992 11.763725 12.728393 11 C 6.848959 6.502055 4.477507 4.013419 3.154570 12 C 6.916323 6.794241 3.014992 4.248448 3.757201 13 C 4.688805 6.143552 2.788822 2.416777 2.489218 14 C 3.360715 4.916088 2.989547 1.376066 1.905919 15 C 3.717195 3.692478 2.419360 2.488608 2.934679 16 C 3.602740 2.338434 3.607022 2.807370 3.151839 17 C 4.703197 1.342615 3.994848 4.134297 4.373522 18 C 5.614547 2.404717 3.562152 5.050068 5.326485 19 C 5.817850 3.585936 2.341109 4.869798 5.122681 20 C 5.120126 4.061384 1.350515 3.804655 4.061239 21 C 2.868783 4.866271 3.246857 2.399960 3.205512 22 C 1.742523 5.005646 4.661606 2.913113 3.869537 23 C 1.714526 5.990631 7.050768 4.523140 5.441017 24 C 2.542846 6.110059 6.627183 4.952301 5.916139 25 C 3.989467 7.100045 7.664057 6.408918 7.374512 26 C 4.706027 8.062861 9.010712 7.374340 8.331366 27 C 6.081258 9.114476 10.044793 8.708763 9.670902 28 C 6.767043 9.315605 9.914324 9.180211 10.145694 29 C 6.299632 8.506757 8.714306 8.433877 9.385727 30 C 4.982981 7.370759 7.506916 7.048777 7.999739 31 C 8.198037 10.560893 11.166557 10.608404 11.573449 32 H 7.361091 6.764440 5.441382 4.592287 3.648920 33 H 7.420951 7.281991 2.761486 4.940040 4.601729 34 H 3.020897 2.591967 4.485394 2.428893 2.780223 35 H 6.241926 2.669729 4.491319 6.024023 6.347773 36 H 3.734614 5.610700 3.030627 3.326957 4.057060 37 H 2.446277 6.588363 8.087911 5.294068 6.157610 38 H 4.433331 8.166288 9.363981 7.229414 8.159334 39 H 6.778409 9.926465 11.065467 9.500542 10.452921 40 H 7.123324 8.915692 8.841431 9.050099 9.981230 41 H 4.919313 6.875256 6.569954 6.601844 7.521218 42 H 5.274625 6.506250 2.259315 3.352478 3.524231 43 H 4.702369 6.971449 3.832245 2.599077 2.703593 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181985 6.620935 6.150785 0.000000 10 N 15.678312 14.237923 13.681777 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811964 15.410897 12 C 1.322655 2.200078 1.340549 7.194391 14.602506 13 C 3.609829 2.432717 1.452929 4.912328 12.370971 14 C 4.480620 2.871162 2.438413 3.779512 11.382496 15 C 4.923493 3.735774 3.286254 3.585361 10.939888 16 C 5.545482 4.219088 4.204070 3.989386 11.057423 17 C 6.140327 5.177256 5.143618 4.763503 11.238216 18 C 6.414897 5.851348 5.517200 5.014639 11.064643 19 C 5.670234 5.359326 4.752768 4.981030 11.298295 20 C 4.764348 4.266117 3.537179 4.479220 11.388777 21 C 5.778407 4.332114 3.760720 2.408605 9.954180 22 C 7.084284 5.394087 5.047187 1.301525 8.877407 23 C 9.193505 7.256050 7.183716 2.306980 7.768295 24 C 9.300248 7.567233 7.257599 1.376982 6.865846 25 C 10.626946 8.980615 8.586861 2.459327 5.390087 26 C 11.805651 10.039957 9.744847 3.737049 4.831788 27 C 13.039102 11.342125 10.982055 4.876594 3.509242 28 C 13.212413 11.691298 11.193842 5.074559 2.595220 29 C 12.178945 10.804412 10.209466 4.229189 3.510289 30 C 10.852775 9.431020 8.869501 2.845659 4.833025 31 C 14.570681 13.097423 12.564490 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562965 16.160906 33 H 2.150385 3.228120 2.128975 7.341931 14.525091 34 H 5.852836 4.200523 4.460016 4.096914 11.170343 35 H 7.452074 6.933199 6.600119 5.442120 10.772217 36 H 6.027938 4.878730 4.035733 2.571395 9.727527 37 H 10.054192 8.034314 8.076757 3.349824 7.731180 38 H 11.849552 9.953462 9.787611 4.091068 5.633148 39 H 13.949265 12.179285 11.880671 5.839041 3.491191 40 H 12.494386 11.279023 10.588676 4.862112 3.493132 41 H 10.075941 8.806489 8.150525 2.479002 5.649358 42 H 3.933459 3.307650 2.068636 4.962785 12.160900 43 H 4.155120 2.793255 2.085096 5.134235 12.484695 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056597 3.614557 1.517768 0.000000 15 C 4.658305 4.122776 2.692129 1.572101 0.000000 16 C 5.043874 5.040775 3.893799 2.590433 1.479084 17 C 5.771186 5.740990 4.991031 3.827762 2.451106 18 C 6.345614 5.883187 5.310165 4.373756 2.813112 19 C 5.827577 4.972154 4.517280 3.896147 2.435378 20 C 4.883506 3.909798 3.185585 2.686997 1.469433 21 C 5.477259 4.792691 2.598772 1.469024 1.584592 22 C 6.610911 6.176934 3.886067 2.620847 2.680473 23 C 8.506917 8.407929 6.088533 4.794252 4.887765 24 C 8.796812 8.380955 6.046681 4.835977 4.718620 25 C 10.195677 9.652197 7.329813 6.190552 5.946526 26 C 11.283943 10.869286 8.494516 7.334191 7.186332 27 C 12.574847 12.062247 9.703784 8.585243 8.353595 28 C 12.881634 12.172030 9.897556 8.852863 8.474874 29 C 11.949170 11.105978 8.924914 7.939429 7.460840 30 C 10.585366 9.802728 7.597371 6.570189 6.130771 31 C 14.277585 13.508679 11.258761 10.247891 9.829924 32 H 1.080213 3.136533 4.463221 4.873028 5.426487 33 H 3.150503 1.079563 2.876452 4.063521 4.430816 34 H 5.115687 5.456980 4.160558 2.759298 2.219280 35 H 7.404665 6.933262 6.349494 5.375717 3.807097 36 H 5.950305 4.890338 2.756750 2.177707 2.211851 37 H 9.280715 9.331922 7.031399 5.735402 5.865087 38 H 11.217487 10.981420 8.580640 7.388320 7.382916 39 H 13.427806 12.997895 10.609363 9.477103 9.302798 40 H 12.372923 11.386705 9.318722 8.419664 7.841521 41 H 9.908133 8.997579 6.901908 5.948628 5.402190 42 H 4.145740 2.666378 1.086333 2.176649 2.907519 43 H 3.904298 3.175113 1.092950 2.120433 3.562228 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448524 0.000000 19 C 2.775088 2.382840 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639518 3.734480 4.059055 3.642750 2.644890 22 C 3.100373 4.137622 4.645976 4.582746 3.860397 23 C 4.748870 5.594383 6.315857 6.620397 6.126065 24 C 4.818052 5.539033 5.952729 6.136317 5.728106 25 C 6.054295 6.589508 6.809307 7.017321 6.771112 26 C 7.169458 7.705122 8.034749 8.338911 8.098538 27 C 8.358080 8.781976 8.976321 9.282928 9.144501 28 C 8.590076 8.895908 8.862557 9.090463 9.059067 29 C 7.693870 7.959021 7.776842 7.902377 7.901661 30 C 6.385677 6.755755 6.674105 6.776226 6.670633 31 C 9.946667 10.176220 10.057300 10.289200 10.331915 32 H 5.571621 6.224294 6.926033 6.563630 5.725614 33 H 5.521554 6.133467 6.029398 4.941104 3.929295 34 H 1.082038 2.111833 3.397736 3.856983 3.429582 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478727 4.387722 4.375366 3.699585 2.711156 37 H 5.577787 6.368266 7.177174 7.587435 7.136481 38 H 7.268689 7.894786 8.405346 8.762442 8.441845 39 H 9.242506 9.676350 9.941856 10.298918 10.152372 40 H 8.154035 8.316071 7.947254 7.997443 8.091943 41 H 5.794716 6.125611 5.889345 5.866611 5.780916 42 H 4.305709 5.247929 5.271403 4.269424 2.964864 43 H 4.680007 5.878803 6.294715 5.551957 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093608 4.721437 3.029357 2.508522 1.400482 27 C 7.279005 5.973962 4.410655 3.779733 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490755 5.521082 4.950601 3.765181 2.421881 30 C 5.131195 4.136216 3.768391 2.486044 1.399935 31 C 8.828705 7.727474 6.621498 5.706019 4.230254 32 H 6.302768 7.324382 9.050043 9.460063 10.887565 33 H 5.009483 6.461458 8.796816 8.608590 9.784768 34 H 2.960621 3.076403 4.312608 4.685116 6.013804 35 H 4.893739 5.287791 6.708871 6.258292 6.924034 36 H 1.085133 2.128777 4.479196 3.910624 4.947734 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288628 4.840914 2.738266 2.738073 2.162428 39 H 8.220254 6.865736 5.072241 4.653622 3.404636 40 H 6.951540 6.156803 5.889980 4.632703 3.404676 41 H 4.481568 3.742413 4.034330 2.678142 2.147181 42 H 2.758273 4.153797 6.487362 6.216875 7.367791 43 H 3.078046 4.113090 6.091158 6.147146 7.433758 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918114 13.235184 13.610271 12.727628 11.354128 33 H 11.055598 12.180026 12.174868 11.039760 9.791892 34 H 6.984648 8.246245 8.652050 7.900019 6.573159 35 H 8.102954 8.923410 8.717367 7.641447 6.671355 36 H 6.251249 7.320113 7.320565 6.249433 4.962127 37 H 2.923499 4.253715 5.283553 5.303807 4.304205 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610081 9.730560 9.775273 8.706438 7.439666 43 H 8.502348 9.727587 10.008346 9.124611 7.809159 31 32 33 34 35 31 C 0.000000 32 H 15.019085 0.000000 33 H 13.463576 4.165985 0.000000 34 H 10.040033 5.510441 6.080527 0.000000 35 H 9.822254 7.950791 7.025782 4.190722 0.000000 36 H 8.638318 6.873437 4.873708 3.970075 5.143690 37 H 6.623477 9.745318 9.774917 5.015287 7.510517 38 H 4.583317 11.782587 11.261566 6.924083 8.544060 39 H 2.675138 14.051046 13.152242 9.050245 9.876309 40 H 2.676101 13.192901 11.226386 8.483378 7.734865 41 H 4.596811 10.721473 8.920114 6.136609 5.917716 42 H 11.083052 5.194896 2.573191 4.782277 6.256889 43 H 11.371407 4.811157 3.529804 4.757744 7.318239 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589660 2.280477 0.000000 39 H 8.309992 4.707680 2.454499 0.000000 40 H 6.579948 6.321475 4.956013 4.302101 0.000000 41 H 4.182922 4.775447 4.295504 4.955130 2.476303 42 H 2.492787 7.493908 8.823858 10.686077 8.984399 43 H 3.219981 6.969498 8.507361 10.579521 9.580682 41 42 43 41 H 0.000000 42 H 6.645258 0.000000 43 H 7.209445 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251299 0.0642732 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1511988679 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1170730767 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000002 -0.000001 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3393 2615. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2504 1732. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001677 -0.000000330 0.000000185 2 9 -0.000000066 -0.000002551 -0.000000137 3 9 -0.000001461 0.000001071 -0.000000085 4 8 0.000001524 0.000000571 0.000000196 5 1 0.000001740 0.000000635 0.000000193 6 7 0.000000449 0.000001831 0.000000164 7 7 0.000001372 0.000001376 0.000000180 8 7 0.000000523 0.000001779 0.000000165 9 7 -0.000000032 0.000000074 0.000000078 10 7 -0.000001827 -0.000001360 -0.000000184 11 6 0.000001216 0.000001356 0.000000244 12 6 0.000000020 0.000002143 0.000000174 13 6 0.000000440 0.000001886 0.000000190 14 6 0.000000545 0.000000902 0.000000047 15 6 -0.000000048 0.000000052 0.000000061 16 6 0.000000095 -0.000000934 -0.000000149 17 6 -0.000000639 -0.000001743 -0.000000262 18 6 -0.000001414 -0.000001264 -0.000000198 19 6 -0.000001795 -0.000000868 -0.000000076 20 6 -0.000001278 0.000000491 -0.000000276 21 6 0.000000078 0.000000727 0.000000050 22 6 0.000000520 0.000000099 -0.000000000 23 6 0.000001450 -0.000000650 0.000000087 24 6 0.000000467 -0.000000562 0.000000026 25 6 0.000000041 -0.000000657 -0.000000071 26 6 0.000000569 -0.000000985 0.000000025 27 6 0.000000132 -0.000001057 -0.000000038 28 6 -0.000000951 -0.000000992 -0.000000049 29 6 -0.000001523 -0.000000778 -0.000000102 30 6 -0.000001004 -0.000000477 -0.000000092 31 6 -0.000001261 -0.000001398 -0.000000525 32 1 0.000001765 0.000001055 0.000000231 33 1 -0.000000658 0.000002530 0.000000121 34 1 0.000000906 -0.000001198 -0.000000023 35 1 -0.000002017 -0.000002086 -0.000000232 36 1 -0.000000512 0.000001145 0.000000060 37 1 0.000002007 -0.000001048 0.000000092 38 1 0.000001386 -0.000001085 0.000000050 39 1 0.000000564 -0.000001429 -0.000000077 40 1 -0.000002266 -0.000000618 -0.000000271 41 1 -0.000001423 -0.000000255 -0.000000157 42 1 -0.000000295 0.000002197 0.000000127 43 1 0.000000986 0.000002408 0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002551 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000058 Search for a local minimum. Step number 210 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 DE= -1.05D-11 DEPred=-1.45D-11 R= 7.22D-01 Trust test= 7.22D-01 RLast= 5.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-7.36271595D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846771D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56015 R8 2.49946 0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 -0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 0.00000 0.00000 -0.00001 -0.00001 2.97083 R22 2.77605 0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73731 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79148 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 -0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86583 -0.00000 0.00000 0.00000 0.00000 1.86583 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 -0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 -0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 -0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 -0.00000 0.00000 -0.00000 -0.00000 1.90511 A18 1.96091 -0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 -0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00703 -0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 -0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 -0.00000 0.00000 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2.10217 A63 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A64 2.08883 0.00000 0.00000 -0.00000 -0.00000 2.08883 A65 2.09943 -0.00000 0.00000 0.00000 0.00000 2.09943 A66 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A67 2.09649 0.00000 0.00000 0.00000 0.00000 2.09649 A68 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A69 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A70 2.08892 0.00000 0.00000 -0.00000 -0.00000 2.08892 A71 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A72 2.09956 -0.00000 0.00000 0.00000 0.00000 2.09956 A73 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A74 2.07937 0.00000 0.00000 -0.00000 -0.00000 2.07937 A75 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A76 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 A77 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D1 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D2 3.13355 0.00000 0.00000 -0.00000 -0.00000 3.13355 D3 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00838 D4 3.12251 -0.00000 0.00000 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0.00000 0.00000 0.00002 0.00002 2.44760 D42 -0.10266 0.00000 0.00000 0.00001 0.00001 -0.10265 D43 0.07933 0.00000 0.00000 -0.00001 -0.00001 0.07932 D44 2.67346 0.00000 0.00000 -0.00001 -0.00001 2.67345 D45 -2.39485 0.00000 0.00000 -0.00001 -0.00001 -2.39486 D46 0.19927 0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89189 -0.00000 0.00000 -0.00004 -0.00004 -2.89192 D48 0.26652 -0.00000 0.00000 -0.00003 -0.00003 0.26649 D49 -0.27039 -0.00000 0.00000 -0.00002 -0.00002 -0.27042 D50 2.88801 -0.00000 0.00000 -0.00002 -0.00002 2.88799 D51 2.28730 -0.00000 0.00000 -0.00004 -0.00004 2.28726 D52 -0.83748 -0.00000 0.00000 -0.00003 -0.00003 -0.83751 D53 0.05085 0.00000 0.00000 0.00005 0.00005 0.05089 D54 3.08343 0.00000 0.00000 0.00004 0.00004 3.08347 D55 -2.52205 0.00000 0.00000 0.00003 0.00003 -2.52202 D56 0.51053 0.00000 0.00000 0.00003 0.00003 0.51056 D57 1.21008 0.00000 0.00000 0.00005 0.00005 1.21013 D58 -2.04053 0.00000 0.00000 0.00004 0.00004 -2.04048 D59 -0.22674 0.00000 0.00000 0.00001 0.00001 -0.22673 D60 -2.56738 0.00000 0.00000 0.00001 0.00001 -2.56737 D61 2.28238 -0.00000 0.00000 -0.00001 -0.00001 2.28237 D62 -0.05826 -0.00000 0.00000 -0.00001 -0.00001 -0.05827 D63 3.13134 0.00000 0.00000 0.00001 0.00001 3.13135 D64 -0.20466 0.00000 0.00000 0.00001 0.00001 -0.20465 D65 -0.02725 0.00000 0.00000 0.00000 0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 0.00000 0.00000 2.91993 D67 -2.84013 -0.00000 0.00000 0.00001 0.00001 -2.84012 D68 0.47926 0.00000 0.00000 0.00001 0.00001 0.47927 D69 0.49219 0.00000 0.00000 0.00001 0.00001 0.49219 D70 -2.47161 0.00000 0.00000 0.00001 0.00001 -2.47160 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 0.00000 -0.00001 -0.00001 2.69417 D73 2.77576 0.00000 0.00000 -0.00002 -0.00002 2.77574 D74 -0.25339 -0.00000 0.00000 -0.00001 -0.00001 -0.25340 D75 -0.06646 0.00000 0.00000 0.00003 0.00003 -0.06643 D76 3.05894 0.00000 0.00000 0.00003 0.00003 3.05896 D77 1.26686 0.00000 0.00000 0.00002 0.00002 1.26688 D78 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-0.00000 -0.00000 3.13578 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12459 0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-4.105806D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702919 5.253407 7.299993 2 9 0 -1.095092 8.018816 3.886757 3 9 0 3.921147 9.708275 4.018084 4 8 0 3.114591 5.637896 4.848961 5 1 0 3.291228 5.419318 3.912271 6 7 0 5.239003 7.464257 0.932050 7 7 0 4.373464 6.037466 2.444549 8 7 0 4.968081 7.082775 3.068127 9 7 0 2.058805 7.509268 8.470575 10 7 0 -0.511779 9.399521 15.388643 11 6 0 4.559871 6.315720 1.166671 12 6 0 5.473103 7.920323 2.151319 13 6 0 4.956319 7.167497 4.518537 14 6 0 3.554952 6.926139 5.049138 15 6 0 2.442653 8.032171 4.944393 16 6 0 1.083257 7.559975 4.602672 17 6 0 0.139089 8.436410 4.210834 18 6 0 0.379458 9.856008 4.369558 19 6 0 1.668220 10.259581 4.336173 20 6 0 2.682316 9.397536 4.456977 21 6 0 3.103903 7.548822 6.300878 22 6 0 2.323042 6.880673 7.361966 23 6 0 1.047607 5.474322 8.868865 24 6 0 1.335573 6.724867 9.341054 25 6 0 0.939871 7.282833 10.648878 26 6 0 0.403905 6.470873 11.656256 27 6 0 0.026687 7.010267 12.875420 28 6 0 0.187844 8.381335 13.106323 29 6 0 0.728803 9.202124 12.110821 30 6 0 1.100445 8.651712 10.894242 31 6 0 -0.199066 8.944607 14.368606 32 1 0 4.193053 5.666413 0.385194 33 1 0 5.989615 8.831705 2.412193 34 1 0 0.852064 6.506222 4.686101 35 1 0 -0.453294 10.488433 4.671980 36 1 0 3.744914 8.323826 6.708295 37 1 0 0.485895 4.683639 9.344128 38 1 0 0.287566 5.404391 11.498613 39 1 0 -0.386066 6.374511 13.650276 40 1 0 0.854217 10.263566 12.291960 41 1 0 1.519867 9.281024 10.118575 42 1 0 5.344818 8.140558 4.805487 43 1 0 5.602133 6.386916 4.928607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208314 0.000000 3 F 5.961318 5.294731 0.000000 4 O 2.854506 4.931132 4.231888 0.000000 5 H 3.745252 5.098808 4.336260 0.977940 0.000000 6 N 7.611993 7.011319 4.036827 4.815695 4.105767 7 N 5.596597 5.992564 4.019384 2.743286 1.925500 8 N 5.649473 6.189378 2.981902 2.948639 2.508287 9 N 2.566286 5.587316 5.303643 4.211034 5.163807 10 N 9.355288 11.599138 12.208021 11.763728 12.728394 11 C 6.848965 6.502155 4.477494 4.013421 3.154570 12 C 6.916326 6.794309 3.014988 4.248450 3.757201 13 C 4.688800 6.143571 2.788833 2.416779 2.489220 14 C 3.360715 4.916095 2.989557 1.376067 1.905919 15 C 3.717201 3.692480 2.419363 2.488606 2.934681 16 C 3.602745 2.338435 3.607015 2.807377 3.151857 17 C 4.703188 1.342614 3.994841 4.134308 4.373553 18 C 5.614529 2.404718 3.562151 5.050075 5.326513 19 C 5.817836 3.585931 2.341110 4.869797 5.122694 20 C 5.120133 4.061383 1.350514 3.804657 4.061244 21 C 2.868783 4.866255 3.246887 2.399962 3.205515 22 C 1.742523 5.005606 4.661633 2.913115 3.869540 23 C 1.714526 5.990577 7.050792 4.523142 5.441019 24 C 2.542846 6.109975 6.627211 4.952303 5.916141 25 C 3.989467 7.099932 7.664086 6.408921 7.374513 26 C 4.706027 8.062769 9.010740 7.374343 8.331369 27 C 6.081258 9.114363 10.044823 8.708765 9.670904 28 C 6.767041 9.315457 9.914353 9.180214 10.145695 29 C 6.299630 8.506588 8.714335 8.433879 9.385727 30 C 4.982979 7.370603 7.506945 7.048780 7.999739 31 C 8.198036 10.560734 11.166586 10.608407 11.573450 32 H 7.361099 6.764557 5.441367 4.592288 3.648920 33 H 7.420954 7.282047 2.761489 4.940042 4.601729 34 H 3.020915 2.591970 4.485384 2.428898 2.780233 35 H 6.241891 2.669735 4.491320 6.024022 6.347797 36 H 3.734611 5.610683 3.030675 3.326958 4.057062 37 H 2.446277 6.588310 8.087934 5.294070 6.157612 38 H 4.433332 8.166230 9.364007 7.229416 8.159338 39 H 6.778409 9.926367 11.065496 9.500545 10.452925 40 H 7.123322 8.915500 8.841460 9.050102 9.981230 41 H 4.919310 6.875081 6.569983 6.601845 7.521217 42 H 5.274621 6.506253 2.259332 3.352479 3.524232 43 H 4.702359 6.971469 3.832257 2.599084 2.703603 6 7 8 9 10 6 N 0.000000 7 N 2.252230 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181996 6.620940 6.150791 0.000000 10 N 15.678324 14.237928 13.681787 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811972 15.410904 12 C 1.322655 2.200078 1.340549 7.194401 14.602520 13 C 3.609829 2.432718 1.452929 4.912332 12.370984 14 C 4.480626 2.871165 2.438415 3.779515 11.382499 15 C 4.923514 3.735786 3.286261 3.585350 10.939867 16 C 5.545525 4.219122 4.204093 3.989353 11.057362 17 C 6.140410 5.177319 5.143663 4.763434 11.238089 18 C 6.414992 5.851411 5.517246 5.014552 11.064489 19 C 5.670307 5.359370 4.752800 4.980970 11.298195 20 C 4.764382 4.266137 3.537194 4.479207 11.388747 21 C 5.778418 4.332120 3.760723 2.408606 9.954181 22 C 7.084294 5.394092 5.047190 1.301525 8.877407 23 C 9.193513 7.256053 7.183718 2.306981 7.768293 24 C 9.300258 7.567237 7.257604 1.376982 6.865845 25 C 10.626956 8.980619 8.586867 2.459327 5.390086 26 C 11.805659 10.039960 9.744849 3.737047 4.831788 27 C 13.039111 11.342129 10.982059 4.876593 3.509241 28 C 13.212424 11.691303 11.193850 5.074559 2.595220 29 C 12.178958 10.804418 10.209477 4.229191 3.510289 30 C 10.852787 9.431026 8.869512 2.845662 4.833025 31 C 14.570692 13.097429 12.564499 6.476491 1.159833 32 H 2.150652 2.100278 3.131275 8.562974 16.160911 33 H 2.150385 3.228120 2.128975 7.341941 14.525109 34 H 5.852860 4.200542 4.460028 4.096898 11.170303 35 H 7.452178 6.933264 6.600163 5.442003 10.772002 36 H 6.027949 4.878734 4.035736 2.571401 9.727539 37 H 10.054200 8.034316 8.076759 3.349824 7.731175 38 H 11.849558 9.953463 9.787608 4.091064 5.633148 39 H 13.949273 12.179288 11.880673 5.839038 3.491191 40 H 12.494400 11.279030 10.588691 4.862115 3.493132 41 H 10.075955 8.806496 8.150539 2.479008 5.649358 42 H 3.933458 3.307650 2.068635 4.962790 12.160918 43 H 4.155117 2.793258 2.085096 5.134237 12.484713 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537229 0.000000 14 C 4.056603 3.614562 1.517768 0.000000 15 C 4.658326 4.122790 2.692124 1.572096 0.000000 16 C 5.043919 5.040806 3.893806 2.590435 1.479086 17 C 5.771271 5.741050 4.991045 3.827766 2.451107 18 C 6.345706 5.883255 5.310174 4.373754 2.813110 19 C 5.827643 4.972207 4.517282 3.896141 2.435372 20 C 4.883536 3.909823 3.185586 2.686997 1.469434 21 C 5.477269 4.792699 2.598768 1.469025 1.584592 22 C 6.610920 6.176941 3.886066 2.620848 2.680470 23 C 8.506924 8.407935 6.088533 4.794254 4.887763 24 C 8.796820 8.380964 6.046684 4.835979 4.718612 25 C 10.195684 9.652207 7.329819 6.190555 5.946513 26 C 11.283950 10.869292 8.494516 7.334192 7.186324 27 C 12.574854 12.062255 9.703787 8.585244 8.353584 28 C 12.881641 12.172042 9.897567 8.852866 8.474856 29 C 11.949178 11.105993 8.924931 7.939433 7.460816 30 C 10.585373 9.802743 7.597386 6.570194 6.130747 31 C 14.277591 13.508692 11.258773 10.247894 9.829904 32 H 1.080213 3.136533 4.463222 4.873034 5.426509 33 H 3.150503 1.079563 2.876451 4.063526 4.430827 34 H 5.115713 5.456996 4.160562 2.759299 2.219281 35 H 7.404765 6.933333 6.349494 5.375706 3.807091 36 H 5.950314 4.890346 2.756745 2.177709 2.211854 37 H 9.280721 9.331928 7.031399 5.735404 5.865086 38 H 11.217493 10.981421 8.580633 7.388319 7.382914 39 H 13.427813 12.997900 10.609362 9.477104 9.302790 40 H 12.372930 11.386724 9.318744 8.419670 7.841492 41 H 9.908140 8.997597 6.901930 5.948634 5.402160 42 H 4.145739 2.666377 1.086333 2.176648 2.907508 43 H 3.904298 3.175109 1.092950 2.120434 3.562222 16 17 18 19 20 16 C 0.000000 17 C 1.346525 0.000000 18 C 2.412767 1.448527 0.000000 19 C 2.775082 2.382836 1.350887 0.000000 20 C 2.440255 2.729900 2.349679 1.336452 0.000000 21 C 2.639514 3.734464 4.059027 3.642728 2.644891 22 C 3.100358 4.137585 4.645928 4.582711 3.860394 23 C 4.748855 5.594339 6.315802 6.620360 6.126062 24 C 4.818021 5.538963 5.952644 6.136260 5.728095 25 C 6.054252 6.589416 6.809196 7.017248 6.771094 26 C 7.169429 7.705049 8.034656 8.338851 8.098526 27 C 8.358042 8.781889 8.976211 9.282856 9.144484 28 C 8.590021 8.895793 8.862416 9.090371 9.059041 29 C 7.693802 7.958887 7.776680 7.902271 7.901628 30 C 6.385612 6.755628 6.673953 6.776126 6.670603 31 C 9.946608 10.176097 10.057151 10.289102 10.331887 32 H 5.571672 6.224390 6.926138 6.563704 5.725647 33 H 5.521579 6.133516 6.029456 4.941152 3.929318 34 H 1.082038 2.111833 3.397738 3.856977 3.429580 35 H 3.307818 2.185033 1.088529 2.160084 3.326910 36 H 3.478725 4.387705 4.375336 3.699563 2.711162 37 H 5.577773 6.368224 7.177122 7.587401 7.136479 38 H 7.268677 7.894739 8.405281 8.762398 8.441840 39 H 9.242476 9.676275 9.941759 10.298854 10.152359 40 H 8.153956 8.315919 7.947071 7.997322 8.091903 41 H 5.794638 6.125466 5.889171 5.866495 5.780878 42 H 4.305706 5.247929 5.271395 4.269413 2.964856 43 H 4.680014 5.878816 6.294718 5.551953 4.220379 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367387 0.000000 25 C 4.864040 3.588689 2.539835 1.475911 0.000000 26 C 6.093606 4.721435 3.029358 2.508522 1.400482 27 C 7.279004 5.973961 4.410655 3.779733 2.421917 28 C 7.450540 6.309413 5.210178 4.270646 2.794867 29 C 6.490759 5.521083 4.950598 3.765181 2.421881 30 C 5.131199 4.136218 3.768388 2.486044 1.399935 31 C 8.828706 7.727474 6.621496 5.706018 4.230253 32 H 6.302780 7.324392 9.050050 9.460071 10.887572 33 H 5.009490 6.461466 8.796822 8.608599 9.784779 34 H 2.960625 3.076402 4.312606 4.685101 6.013780 35 H 4.893697 5.287722 6.708789 6.258172 6.923878 36 H 1.085133 2.128778 4.479197 3.910628 4.947740 37 H 4.931999 3.482963 1.080081 2.211012 2.943515 38 H 6.288623 4.840911 2.738270 2.738072 2.162428 39 H 8.220252 6.865734 5.072243 4.653621 3.404636 40 H 6.951545 6.156805 5.889977 4.632703 3.404676 41 H 4.481574 3.742415 4.034326 2.678142 2.147181 42 H 2.758268 4.153796 6.487363 6.216879 7.367800 43 H 3.078036 4.113085 6.091155 6.147148 7.433765 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918123 13.235191 13.610276 12.727632 11.354133 33 H 11.055604 12.180035 12.174883 11.039780 9.791912 34 H 6.984637 8.246226 8.652015 7.899972 6.573115 35 H 8.102820 8.923253 8.717170 7.641224 6.671146 36 H 6.251248 7.320115 7.320575 6.249450 4.962144 37 H 2.923502 4.253715 5.283550 5.303801 4.304200 38 H 1.084329 2.131312 3.384799 3.871985 3.401636 39 H 2.146964 1.083953 2.156989 3.407089 3.871833 40 H 3.871876 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392692 2.145006 1.083332 42 H 8.610082 9.730565 9.775287 8.706459 7.439685 43 H 8.502346 9.727589 10.008360 9.124634 7.809180 31 32 33 34 35 31 C 0.000000 32 H 15.019090 0.000000 33 H 13.463592 4.165985 0.000000 34 H 10.039995 5.510471 6.080540 0.000000 35 H 9.822046 7.950909 7.025842 4.190723 0.000000 36 H 8.638328 6.873447 4.873717 3.970080 5.143641 37 H 6.623473 9.745325 9.774922 5.015287 7.510438 38 H 4.583317 11.782596 11.261566 6.924089 8.543961 39 H 2.675138 14.051055 13.152248 9.050235 9.876167 40 H 2.676101 13.192904 11.226412 8.483320 7.734613 41 H 4.596811 10.721476 8.920138 6.136552 5.917483 42 H 11.083068 5.194896 2.573189 4.782274 6.256872 43 H 11.371423 4.811157 3.529798 4.757751 7.318230 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589651 2.280488 0.000000 39 H 8.309990 4.707683 2.454499 0.000000 40 H 6.579972 6.321468 4.956013 4.302101 0.000000 41 H 4.182950 4.775440 4.295504 4.955130 2.476303 42 H 2.492781 7.493910 8.823851 10.686078 8.984427 43 H 3.219965 6.969496 8.507347 10.579518 9.580714 41 42 43 41 H 0.000000 42 H 6.645286 0.000000 43 H 7.209475 1.776690 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251309 0.0642735 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1518483343 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1177225284 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000010 0.000006 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 1806 1313. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 928 277. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 4 cycles NFock= 4 Conv=0.92D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001675 -0.000000286 0.000000004 2 9 -0.000000267 -0.000002669 -0.000000276 3 9 -0.000001465 0.000001060 0.000000006 4 8 0.000001509 0.000000456 0.000000121 5 1 0.000001763 0.000000689 0.000000259 6 7 0.000000318 0.000001912 0.000000063 7 7 0.000001357 0.000001314 0.000000393 8 7 0.000000478 0.000001771 0.000000106 9 7 0.000000026 0.000000008 0.000000009 10 7 -0.000001726 -0.000001405 -0.000000214 11 6 0.000001366 0.000001491 0.000000200 12 6 0.000000071 0.000001985 0.000000226 13 6 0.000000391 0.000001853 0.000000125 14 6 0.000000931 0.000001068 0.000000158 15 6 -0.000000512 -0.000000069 -0.000000088 16 6 0.000000236 -0.000000946 0.000000036 17 6 -0.000000330 -0.000001424 -0.000000023 18 6 -0.000001752 -0.000001891 -0.000000320 19 6 -0.000001814 -0.000000093 -0.000000384 20 6 -0.000000897 0.000000070 0.000000162 21 6 -0.000000158 0.000000520 0.000000085 22 6 0.000000503 0.000000074 0.000000137 23 6 0.000001469 -0.000000703 0.000000065 24 6 0.000000565 -0.000000300 -0.000000062 25 6 0.000000009 -0.000000593 -0.000000040 26 6 0.000000547 -0.000000981 -0.000000031 27 6 0.000000081 -0.000001066 -0.000000043 28 6 -0.000000885 -0.000001047 -0.000000100 29 6 -0.000001469 -0.000000754 -0.000000040 30 6 -0.000000953 -0.000000579 -0.000000176 31 6 -0.000001440 -0.000001273 -0.000000330 32 1 0.000001729 0.000001079 0.000000232 33 1 -0.000000703 0.000002502 0.000000095 34 1 0.000000894 -0.000001018 0.000000020 35 1 -0.000001978 -0.000002029 -0.000000411 36 1 -0.000000557 0.000001195 -0.000000024 37 1 0.000002025 -0.000001110 0.000000095 38 1 0.000001329 -0.000001079 0.000000017 39 1 0.000000513 -0.000001418 -0.000000071 40 1 -0.000002200 -0.000000633 -0.000000236 41 1 -0.000001372 -0.000000275 -0.000000145 42 1 -0.000000297 0.000002225 0.000000137 43 1 0.000000989 0.000002372 0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002669 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000320 RMS 0.000000076 Search for a local minimum. Step number 211 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= 6.87D-11 DEPred=-4.11D-11 R=-1.67D+00 Trust test=-1.67D+00 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.41426600D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.42190 0.57810 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 -0.00000 0.00000 -0.00000 3.23998 R3 2.53717 0.00000 0.00000 -0.00000 0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 -0.00000 0.00000 0.00000 2.60039 R7 2.56015 -0.00000 -0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 -0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 -0.00000 -0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 0.00000 0.00000 2.74564 R13 2.45953 -0.00000 -0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 -0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 -0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 -0.00000 0.00000 -0.00000 2.05287 R20 2.06538 0.00000 0.00000 -0.00000 0.00000 2.06538 R21 2.97083 -0.00000 0.00001 -0.00000 0.00000 2.97083 R22 2.77605 -0.00000 -0.00000 0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 -0.00000 0.00000 -0.00000 2.79507 R24 2.77683 0.00000 -0.00000 0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 -0.00000 0.00000 -0.00000 0.00000 2.54456 R27 2.04476 -0.00000 -0.00000 0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 -0.00000 0.00000 -0.00000 2.73732 R29 2.55281 0.00000 0.00000 -0.00000 0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 0.00000 2.05702 R31 2.52553 0.00000 0.00000 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-0.00000 0.02164 D91 0.00882 0.00000 -0.00000 -0.00000 -0.00000 0.00882 D92 -3.12035 -0.00000 -0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 0.00000 0.00000 3.12459 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 -0.00000 0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 -0.00000 0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 -0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.425122D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702893 5.253420 7.299988 2 9 0 -1.095084 8.018776 3.886687 3 9 0 3.921142 9.708280 4.018104 4 8 0 3.114597 5.637898 4.848973 5 1 0 3.291236 5.419320 3.912283 6 7 0 5.239008 7.464268 0.932064 7 7 0 4.373468 6.037475 2.444561 8 7 0 4.968083 7.082785 3.068141 9 7 0 2.058797 7.509273 8.470580 10 7 0 -0.511733 9.399508 15.388673 11 6 0 4.559877 6.315731 1.166683 12 6 0 5.473106 7.920334 2.151334 13 6 0 4.956317 7.167507 4.518550 14 6 0 3.554949 6.926145 5.049146 15 6 0 2.442641 8.032169 4.944386 16 6 0 1.083256 7.559961 4.602650 17 6 0 0.139088 8.436384 4.210781 18 6 0 0.379443 9.855985 4.369491 19 6 0 1.668203 10.259571 4.336128 20 6 0 2.682302 9.397533 4.456966 21 6 0 3.103886 7.548832 6.300879 22 6 0 2.323026 6.880681 7.361967 23 6 0 1.047586 5.474332 8.868863 24 6 0 1.335563 6.724873 9.341057 25 6 0 0.939871 7.282835 10.648887 26 6 0 0.403878 6.470878 11.656253 27 6 0 0.026671 7.010269 12.875422 28 6 0 0.187867 8.381329 13.106342 29 6 0 0.728853 9.202115 12.110852 30 6 0 1.100484 8.651706 10.894267 31 6 0 -0.199030 8.944597 14.368630 32 1 0 4.193060 5.666423 0.385206 33 1 0 5.989616 8.831716 2.412209 34 1 0 0.852067 6.506207 4.686089 35 1 0 -0.453321 10.488408 4.671884 36 1 0 3.744887 8.323844 6.708295 37 1 0 0.485873 4.683649 9.344124 38 1 0 0.287507 5.404402 11.498597 39 1 0 -0.386104 6.374515 13.650269 40 1 0 0.854298 10.263550 12.292003 41 1 0 1.519926 9.281016 10.118610 42 1 0 5.344813 8.140569 4.805501 43 1 0 5.602131 6.386928 4.928623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208309 0.000000 3 F 5.961306 5.294735 0.000000 4 O 2.854506 4.931124 4.231887 0.000000 5 H 3.745250 5.098787 4.336262 0.977940 0.000000 6 N 7.611991 7.011276 4.036831 4.815696 4.105769 7 N 5.596596 5.992523 4.019383 2.743286 1.925500 8 N 5.649475 6.189353 2.981902 2.948639 2.508288 9 N 2.566286 5.587363 5.303632 4.211032 5.163805 10 N 9.355289 11.599241 12.208012 11.763726 12.728393 11 C 6.848962 6.502104 4.477496 4.013421 3.154571 12 C 6.916327 6.794281 3.014992 4.248451 3.757203 13 C 4.688805 6.143563 2.788828 2.416778 2.489220 14 C 3.360716 4.916092 2.989552 1.376067 1.905919 15 C 3.717194 3.692480 2.419362 2.488607 2.934678 16 C 3.602736 2.338435 3.607017 2.807374 3.151845 17 C 4.703184 1.342615 3.994844 4.134303 4.373536 18 C 5.614529 2.404718 3.562151 5.050072 5.326497 19 C 5.817836 3.585933 2.341110 4.869797 5.122686 20 C 5.120126 4.061383 1.350514 3.804656 4.061239 21 C 2.868783 4.866263 3.246874 2.399961 3.205513 22 C 1.742523 5.005627 4.661621 2.913114 3.869538 23 C 1.714526 5.990602 7.050781 4.523141 5.441018 24 C 2.542846 6.110023 6.627199 4.952302 5.916140 25 C 3.989467 7.099999 7.664075 6.408919 7.374512 26 C 4.706027 8.062818 9.010730 7.374342 8.331367 27 C 6.081258 9.114427 10.044812 8.708764 9.670902 28 C 6.767042 9.315548 9.914344 9.180212 10.145694 29 C 6.299631 8.506699 8.714327 8.433878 9.385727 30 C 4.982980 7.370706 7.506936 7.048778 7.999739 31 C 8.198037 10.560833 11.166577 10.608405 11.573449 32 H 7.361094 6.764495 5.441369 4.592288 3.648920 33 H 7.420956 7.282028 2.761494 4.940043 4.601731 34 H 3.020902 2.591969 4.485388 2.428896 2.780224 35 H 6.241897 2.669733 4.491320 6.024022 6.347783 36 H 3.734614 5.610691 3.030653 3.326957 4.057061 37 H 2.446277 6.588332 8.087923 5.294069 6.157610 38 H 4.433332 8.166252 9.363997 7.229415 8.159336 39 H 6.778409 9.926418 11.065485 9.500543 10.452922 40 H 7.123323 8.915629 8.841452 9.050100 9.981230 41 H 4.919312 6.875201 6.569974 6.601844 7.521218 42 H 5.274625 6.506252 2.259325 3.352478 3.524232 43 H 4.702369 6.971459 3.832252 2.599080 2.703599 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181992 6.620936 6.150787 0.000000 10 N 15.678319 14.237924 13.681779 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811968 15.410901 12 C 1.322655 2.200078 1.340549 7.194397 14.602513 13 C 3.609829 2.432717 1.452929 4.912328 12.370972 14 C 4.480624 2.871162 2.438414 3.779513 11.382497 15 C 4.923505 3.735776 3.286256 3.585359 10.939884 16 C 5.545506 4.219100 4.204081 3.989377 11.057405 17 C 6.140373 5.177284 5.143641 4.763476 11.238168 18 C 6.414950 5.851376 5.517224 5.014601 11.064580 19 C 5.670274 5.359344 4.752785 4.981003 11.298255 20 C 4.764367 4.266123 3.537186 4.479217 11.388769 21 C 5.778414 4.332116 3.760721 2.408605 9.954180 22 C 7.084290 5.394088 5.047188 1.301525 8.877407 23 C 9.193511 7.256051 7.183717 2.306981 7.768294 24 C 9.300255 7.567234 7.257601 1.376982 6.865845 25 C 10.626953 8.980616 8.586863 2.459327 5.390087 26 C 11.805657 10.039958 9.744848 3.737049 4.831788 27 C 13.039109 11.342126 10.982056 4.876594 3.509241 28 C 13.212420 11.691299 11.193844 5.074559 2.595219 29 C 12.178953 10.804413 10.209468 4.229190 3.510288 30 C 10.852782 9.431021 8.869503 2.845660 4.833025 31 C 14.570688 13.097424 12.564492 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562969 16.160910 33 H 2.150385 3.228120 2.128975 7.341938 14.525100 34 H 5.852848 4.200527 4.460021 4.096915 11.170337 35 H 7.452132 6.933228 6.600142 5.442065 10.772125 36 H 6.027944 4.878731 4.035735 2.571395 9.727529 37 H 10.054197 8.034315 8.076758 3.349824 7.731178 38 H 11.849557 9.953462 9.787611 4.091067 5.633147 39 H 13.949271 12.179286 11.880673 5.839040 3.491191 40 H 12.494394 11.279024 10.588679 4.862112 3.493132 41 H 10.075949 8.806490 8.150528 2.479003 5.649358 42 H 3.933458 3.307650 2.068635 4.962785 12.160903 43 H 4.155118 2.793258 2.085096 5.134232 12.484695 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537229 0.000000 14 C 4.056600 3.614561 1.517768 0.000000 15 C 4.658314 4.122786 2.692126 1.572098 0.000000 16 C 5.043894 5.040794 3.893802 2.590434 1.479086 17 C 5.771228 5.741026 4.991038 3.827765 2.451106 18 C 6.345660 5.883227 5.310170 4.373755 2.813111 19 C 5.827609 4.972187 4.517281 3.896143 2.435374 20 C 4.883519 3.909814 3.185585 2.686996 1.469433 21 C 5.477263 4.792697 2.598770 1.469024 1.584592 22 C 6.610916 6.176939 3.886066 2.620847 2.680472 23 C 8.506921 8.407934 6.088533 4.794254 4.887763 24 C 8.796816 8.380961 6.046681 4.835978 4.718618 25 C 10.195681 9.652203 7.329813 6.190554 5.946524 26 C 11.283947 10.869291 8.494516 7.334193 7.186330 27 C 12.574851 12.062252 9.703785 8.585244 8.353593 28 C 12.881638 12.172036 9.897557 8.852864 8.474871 29 C 11.949175 11.105985 8.924916 7.939430 7.460836 30 C 10.585371 9.802735 7.597372 6.570191 6.130767 31 C 14.277588 13.508685 11.258762 10.247892 9.829920 32 H 1.080213 3.136533 4.463222 4.873030 5.426495 33 H 3.150503 1.079563 2.876451 4.063526 4.430827 34 H 5.115697 5.456990 4.160560 2.759299 2.219281 35 H 7.404715 6.933304 6.349494 5.375711 3.807093 36 H 5.950309 4.890343 2.756748 2.177708 2.211852 37 H 9.280718 9.331927 7.031400 5.735404 5.865086 38 H 11.217490 10.981424 8.580639 7.388321 7.382915 39 H 13.427810 12.997900 10.609363 9.477104 9.302796 40 H 12.372928 11.386713 9.318724 8.419666 7.841516 41 H 9.908138 8.997587 6.901910 5.948629 5.402185 42 H 4.145739 2.666377 1.086333 2.176649 2.907514 43 H 3.904299 3.175109 1.092950 2.120433 3.562225 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448526 0.000000 19 C 2.775084 2.382837 1.350887 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639517 3.734472 4.059039 3.642737 2.644890 22 C 3.100368 4.137604 4.645951 4.582727 3.860396 23 C 4.748862 5.594358 6.315825 6.620375 6.126062 24 C 4.818042 5.539003 5.952688 6.136290 5.728103 25 C 6.054282 6.589471 6.809258 7.017289 6.771107 26 C 7.169447 7.705088 8.034703 8.338881 8.098535 27 C 8.358067 8.781938 8.976269 9.282894 9.144496 28 C 8.590060 8.895864 8.862498 9.090426 9.059060 29 C 7.693852 7.958975 7.776780 7.902337 7.901653 30 C 6.385660 6.755711 6.674046 6.776188 6.670626 31 C 9.946650 10.176173 10.057239 10.289160 10.331908 32 H 5.571643 6.224339 6.926083 6.563664 5.725627 33 H 5.521573 6.133500 6.029438 4.941138 3.929314 34 H 1.082038 2.111833 3.397737 3.856979 3.429581 35 H 3.307818 2.185032 1.088529 2.160084 3.326909 36 H 3.478726 4.387713 4.375348 3.699571 2.711158 37 H 5.577779 6.368241 7.177142 7.587413 7.136479 38 H 7.268681 7.894757 8.405307 8.762416 8.441842 39 H 9.242494 9.676314 9.941807 10.298886 10.152368 40 H 8.154016 8.316021 7.947188 7.997400 8.091934 41 H 5.794697 6.125565 5.889283 5.866570 5.780908 42 H 4.305708 5.247930 5.271399 4.269419 2.964861 43 H 4.680011 5.878810 6.294717 5.551955 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093608 4.721437 3.029357 2.508522 1.400482 27 C 7.279005 5.973962 4.410655 3.779733 2.421918 28 C 7.450539 6.309413 5.210179 4.270647 2.794868 29 C 6.490756 5.521082 4.950600 3.765181 2.421881 30 C 5.131196 4.136216 3.768390 2.486044 1.399935 31 C 8.828705 7.727474 6.621497 5.706019 4.230253 32 H 6.302773 7.324387 9.050047 9.460067 10.887569 33 H 5.009490 6.461465 8.796822 8.608597 9.784775 34 H 2.960625 3.076406 4.312609 4.685116 6.013802 35 H 4.893715 5.287754 6.708823 6.258233 6.923962 36 H 1.085133 2.128777 4.479196 3.910625 4.947735 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288628 4.840913 2.738267 2.738073 2.162428 39 H 8.220254 6.865736 5.072242 4.653622 3.404636 40 H 6.951540 6.156803 5.889979 4.632703 3.404676 41 H 4.481568 3.742413 4.034329 2.678142 2.147181 42 H 2.758271 4.153797 6.487363 6.216875 7.367793 43 H 3.078042 4.113087 6.091158 6.147144 7.433757 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918119 13.235188 13.610275 12.727632 11.354132 33 H 11.055604 12.180033 12.174877 11.039769 9.791902 34 H 6.984648 8.246243 8.652046 7.900013 6.573154 35 H 8.102885 8.923333 8.717281 7.641357 6.671270 36 H 6.251249 7.320114 7.320567 6.249436 4.962129 37 H 2.923500 4.253715 5.283552 5.303806 4.304204 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610082 9.730561 9.775275 8.706441 7.439668 43 H 8.502346 9.727586 10.008345 9.124611 7.809159 31 32 33 34 35 31 C 0.000000 32 H 15.019089 0.000000 33 H 13.463584 4.165985 0.000000 34 H 10.040028 5.510451 6.080538 0.000000 35 H 9.822164 7.950849 7.025823 4.190723 0.000000 36 H 8.638319 6.873441 4.873715 3.970079 5.143661 37 H 6.623476 9.745322 9.774922 5.015288 7.510469 38 H 4.583317 11.782591 11.261571 6.924086 8.544001 39 H 2.675138 14.051051 13.152248 9.050245 9.876235 40 H 2.676101 13.192905 11.226397 8.483370 7.734769 41 H 4.596810 10.721477 8.920124 6.136602 5.917628 42 H 11.083054 5.194896 2.573190 4.782276 6.256880 43 H 11.371407 4.811158 3.529798 4.757748 7.318234 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589659 2.280479 0.000000 39 H 8.309992 4.707680 2.454499 0.000000 40 H 6.579952 6.321474 4.956013 4.302101 0.000000 41 H 4.182927 4.775446 4.295504 4.955130 2.476303 42 H 2.492785 7.493910 8.823858 10.686078 8.984402 43 H 3.219974 6.969498 8.507358 10.579519 9.580683 41 42 43 41 H 0.000000 42 H 6.645261 0.000000 43 H 7.209446 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251301 0.0642733 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1513797865 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1172539917 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000008 -0.000008 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2624 2483. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1806 1313. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 4 cycles NFock= 4 Conv=0.62D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001695 -0.000000299 0.000000110 2 9 -0.000000183 -0.000002620 -0.000000221 3 9 -0.000001438 0.000001085 0.000000006 4 8 0.000001559 0.000000586 0.000000148 5 1 0.000001747 0.000000616 0.000000224 6 7 0.000000400 0.000001866 0.000000139 7 7 0.000001354 0.000001314 0.000000248 8 7 0.000000589 0.000001797 0.000000157 9 7 -0.000000035 0.000000027 -0.000000027 10 7 -0.000001768 -0.000001409 -0.000000255 11 6 0.000001267 0.000001418 0.000000218 12 6 -0.000000005 0.000002105 0.000000144 13 6 0.000000372 0.000001893 0.000000221 14 6 0.000000580 0.000000910 0.000000133 15 6 -0.000000157 0.000000150 -0.000000000 16 6 0.000000120 -0.000000924 -0.000000044 17 6 -0.000000423 -0.000001623 -0.000000160 18 6 -0.000001453 -0.000001464 -0.000000272 19 6 -0.000001858 -0.000000626 -0.000000198 20 6 -0.000001251 0.000000238 -0.000000112 21 6 0.000000075 0.000000633 0.000000011 22 6 0.000000504 0.000000136 0.000000063 23 6 0.000001466 -0.000000693 0.000000081 24 6 0.000000497 -0.000000436 0.000000036 25 6 0.000000033 -0.000000626 -0.000000051 26 6 0.000000560 -0.000000987 -0.000000030 27 6 0.000000104 -0.000001185 -0.000000061 28 6 -0.000000903 -0.000001070 -0.000000162 29 6 -0.000001442 -0.000000693 -0.000000202 30 6 -0.000000978 -0.000000538 -0.000000133 31 6 -0.000001408 -0.000001220 -0.000000170 32 1 0.000001754 0.000001064 0.000000242 33 1 -0.000000679 0.000002517 0.000000124 34 1 0.000000902 -0.000001116 0.000000001 35 1 -0.000002005 -0.000002071 -0.000000320 36 1 -0.000000547 0.000001127 0.000000031 37 1 0.000002003 -0.000001082 0.000000106 38 1 0.000001370 -0.000001077 0.000000046 39 1 0.000000544 -0.000001430 -0.000000053 40 1 -0.000002251 -0.000000606 -0.000000245 41 1 -0.000001417 -0.000000265 -0.000000145 42 1 -0.000000297 0.000002189 0.000000119 43 1 0.000001002 0.000002388 0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002620 RMS 0.000001009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000020 Search for a local minimum. Step number 212 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= -6.32D-11 DEPred=-5.43D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-5.26853967D-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= 2.09846791D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97083 -0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 -0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 0.00000 0.00000 -0.00000 -0.00000 2.79507 R24 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 -0.00000 0.00000 0.00000 0.00000 2.54456 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 -0.00000 0.00000 -0.00000 -0.00000 2.73732 R29 2.55281 -0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 -0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86583 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 -0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94977 0.00000 0.00000 0.00000 0.00000 1.94977 A9 2.00075 0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 -0.00000 0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 -0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 -0.00000 0.00000 -0.00000 -0.00000 1.90511 A18 1.96091 0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87636 0.00000 0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 -0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 0.00000 0.00000 -0.00000 -0.00000 2.00703 A23 2.00702 0.00000 0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 -0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 -0.00000 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2.19278 0.00000 0.00000 0.00000 0.00000 2.19278 A45 2.02782 0.00000 0.00000 -0.00000 -0.00000 2.02782 A46 2.13211 0.00000 0.00000 0.00000 0.00000 2.13211 A47 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A48 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94508 A49 1.99223 0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19564 0.00000 0.00000 0.00000 0.00000 2.19564 A51 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A52 1.93193 0.00000 0.00000 0.00000 0.00000 1.93193 A53 2.10260 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99686 -0.00000 0.00000 -0.00000 -0.00000 1.99686 A56 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A57 2.20841 0.00000 0.00000 0.00000 0.00000 2.20841 A58 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A59 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 -0.00000 0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 0.00000 0.00000 0.00000 0.00000 2.10765 A62 2.10217 -0.00000 0.00000 0.00000 0.00000 2.10217 A63 2.07330 -0.00000 0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 -0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 0.00000 0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A67 2.09649 -0.00000 0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A71 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A72 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09956 A73 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A74 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A75 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D2 3.13355 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D3 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00838 D4 3.12251 0.00000 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2.44759 -0.00000 0.00000 -0.00000 -0.00000 2.44759 D42 -0.10265 -0.00000 0.00000 -0.00000 -0.00000 -0.10265 D43 0.07933 0.00000 0.00000 0.00000 0.00000 0.07933 D44 2.67346 -0.00000 0.00000 0.00000 0.00000 2.67346 D45 -2.39486 0.00000 0.00000 0.00000 0.00000 -2.39485 D46 0.19927 -0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89191 0.00000 0.00000 0.00001 0.00001 -2.89190 D48 0.26650 0.00000 0.00000 0.00001 0.00001 0.26651 D49 -0.27041 0.00000 0.00000 0.00000 0.00000 -0.27040 D50 2.88800 0.00000 0.00000 0.00000 0.00000 2.88800 D51 2.28728 0.00000 0.00000 0.00001 0.00001 2.28729 D52 -0.83750 0.00000 0.00000 0.00001 0.00001 -0.83749 D53 0.05088 -0.00000 0.00000 -0.00001 -0.00001 0.05087 D54 3.08345 -0.00000 0.00000 -0.00001 -0.00001 3.08345 D55 -2.52203 -0.00000 0.00000 -0.00001 -0.00001 -2.52204 D56 0.51055 -0.00000 0.00000 -0.00000 -0.00000 0.51054 D57 1.21011 -0.00000 0.00000 -0.00001 -0.00001 1.21010 D58 -2.04050 -0.00000 0.00000 -0.00001 -0.00001 -2.04051 D59 -0.22673 -0.00000 0.00000 -0.00000 -0.00000 -0.22674 D60 -2.56738 -0.00000 0.00000 -0.00000 -0.00000 -2.56738 D61 2.28237 -0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 -0.00000 0.00000 0.00000 0.00000 -0.05827 D63 3.13135 -0.00000 0.00000 -0.00000 -0.00000 3.13135 D64 -0.20465 -0.00000 0.00000 -0.00000 -0.00000 -0.20465 D65 -0.02725 0.00000 0.00000 0.00000 0.00000 -0.02725 D66 2.91993 0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 0.00000 0.00000 -0.00000 -0.00000 -2.84012 D68 0.47927 0.00000 0.00000 -0.00000 -0.00000 0.47926 D69 0.49219 -0.00000 0.00000 -0.00000 -0.00000 0.49219 D70 -2.47161 0.00000 0.00000 -0.00000 -0.00000 -2.47161 D71 -0.25770 0.00000 0.00000 0.00000 0.00000 -0.25770 D72 2.69418 -0.00000 0.00000 0.00000 0.00000 2.69418 D73 2.77575 -0.00000 0.00000 0.00000 0.00000 2.77575 D74 -0.25340 -0.00000 0.00000 0.00000 0.00000 -0.25340 D75 -0.06645 -0.00000 0.00000 -0.00000 -0.00000 -0.06645 D76 3.05894 -0.00000 0.00000 -0.00000 -0.00000 3.05894 D77 1.26686 0.00000 0.00000 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0.00000 -0.00685 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.412569D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702887 5.253421 7.299988 2 9 0 -1.095079 8.018771 3.886664 3 9 0 3.921146 9.708282 4.018116 4 8 0 3.114595 5.637899 4.848975 5 1 0 3.291236 5.419320 3.912285 6 7 0 5.239006 7.464271 0.932068 7 7 0 4.373469 6.037476 2.444564 8 7 0 4.968083 7.082786 3.068145 9 7 0 2.058793 7.509274 8.470581 10 7 0 -0.511720 9.399506 15.388680 11 6 0 4.559877 6.315733 1.166687 12 6 0 5.473104 7.920336 2.151338 13 6 0 4.956316 7.167507 4.518554 14 6 0 3.554947 6.926146 5.049148 15 6 0 2.442639 8.032170 4.944386 16 6 0 1.083256 7.559960 4.602644 17 6 0 0.139091 8.436382 4.210765 18 6 0 0.379444 9.855983 4.369471 19 6 0 1.668203 10.259570 4.336117 20 6 0 2.682302 9.397534 4.456966 21 6 0 3.103881 7.548833 6.300880 22 6 0 2.323021 6.880682 7.361967 23 6 0 1.047583 5.474333 8.868864 24 6 0 1.335560 6.724873 9.341058 25 6 0 0.939870 7.282835 10.648889 26 6 0 0.403877 6.470878 11.656255 27 6 0 0.026674 7.010268 12.875425 28 6 0 0.187873 8.381327 13.106347 29 6 0 0.728858 9.202113 12.110857 30 6 0 1.100486 8.651706 10.894271 31 6 0 -0.199021 8.944595 14.368637 32 1 0 4.193061 5.666425 0.385209 33 1 0 5.989612 8.831719 2.412214 34 1 0 0.852066 6.506207 4.686086 35 1 0 -0.453323 10.488406 4.671854 36 1 0 3.744882 8.323845 6.708296 37 1 0 0.485870 4.683649 9.344126 38 1 0 0.287504 5.404402 11.498598 39 1 0 -0.386101 6.374514 13.650272 40 1 0 0.854305 10.263548 12.292009 41 1 0 1.519928 9.281015 10.118613 42 1 0 5.344812 8.140568 4.805506 43 1 0 5.602129 6.386926 4.928626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208316 0.000000 3 F 5.961303 5.294737 0.000000 4 O 2.854506 4.931120 4.231887 0.000000 5 H 3.745251 5.098780 4.336264 0.977940 0.000000 6 N 7.611990 7.011257 4.036834 4.815695 4.105768 7 N 5.596596 5.992512 4.019388 2.743286 1.925500 8 N 5.649475 6.189343 2.981904 2.948639 2.508288 9 N 2.566286 5.587377 5.303625 4.211032 5.163805 10 N 9.355290 11.599272 12.208005 11.763726 12.728393 11 C 6.848962 6.502087 4.477501 4.013421 3.154571 12 C 6.916326 6.794267 3.014993 4.248450 3.757202 13 C 4.688805 6.143558 2.788826 2.416777 2.489219 14 C 3.360716 4.916090 2.989550 1.376066 1.905919 15 C 3.717195 3.692479 2.419361 2.488607 2.934679 16 C 3.602739 2.338435 3.607019 2.807372 3.151843 17 C 4.703190 1.342615 3.994845 4.134301 4.373531 18 C 5.614535 2.404718 3.562151 5.050070 5.326494 19 C 5.817840 3.585933 2.341110 4.869797 5.122684 20 C 5.120126 4.061383 1.350514 3.804655 4.061240 21 C 2.868783 4.866266 3.246868 2.399961 3.205513 22 C 1.742523 5.005635 4.661616 2.913114 3.869538 23 C 1.714526 5.990616 7.050776 4.523141 5.441018 24 C 2.542846 6.110040 6.627194 4.952302 5.916140 25 C 3.989467 7.100021 7.664069 6.408919 7.374512 26 C 4.706027 8.062840 9.010723 7.374342 8.331368 27 C 6.081259 9.114452 10.044806 8.708764 9.670903 28 C 6.767043 9.315576 9.914337 9.180212 10.145694 29 C 6.299632 8.506726 8.714319 8.433878 9.385728 30 C 4.982980 7.370730 7.506929 7.048778 7.999739 31 C 8.198037 10.560863 11.166569 10.608405 11.573450 32 H 7.361094 6.764476 5.441375 4.592288 3.648920 33 H 7.420954 7.282014 2.761492 4.940042 4.601730 34 H 3.020903 2.591968 4.485390 2.428895 2.780223 35 H 6.241906 2.669732 4.491320 6.024021 6.347780 36 H 3.734614 5.610695 3.030644 3.326957 4.057060 37 H 2.446277 6.588348 8.087919 5.294069 6.157611 38 H 4.433332 8.166272 9.363992 7.229416 8.159336 39 H 6.778409 9.926444 11.065479 9.500543 10.452923 40 H 7.123324 8.915658 8.841444 9.050100 9.981230 41 H 4.919312 6.875224 6.569967 6.601844 7.521218 42 H 5.274625 6.506251 2.259322 3.352478 3.524232 43 H 4.702369 6.971456 3.832249 2.599079 2.703597 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181990 6.620936 6.150786 0.000000 10 N 15.678317 14.237923 13.681777 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410901 12 C 1.322655 2.200078 1.340549 7.194395 14.602510 13 C 3.609829 2.432717 1.452929 4.912327 12.370969 14 C 4.480623 2.871162 2.438414 3.779513 11.382496 15 C 4.923502 3.735776 3.286256 3.585360 10.939887 16 C 5.545498 4.219096 4.204077 3.989383 11.057416 17 C 6.140357 5.177275 5.143633 4.763488 11.238192 18 C 6.414933 5.851367 5.517216 5.014615 11.064607 19 C 5.670262 5.359339 4.752779 4.981012 11.298272 20 C 4.764362 4.266122 3.537185 4.479218 11.388774 21 C 5.778412 4.332115 3.760721 2.408605 9.954179 22 C 7.084289 5.394088 5.047188 1.301525 8.877407 23 C 9.193510 7.256052 7.183717 2.306980 7.768295 24 C 9.300253 7.567234 7.257600 1.376982 6.865846 25 C 10.626951 8.980616 8.586862 2.459327 5.390087 26 C 11.805655 10.039958 9.744847 3.737049 4.831788 27 C 13.039107 11.342126 10.982055 4.876594 3.509241 28 C 13.212418 11.691299 11.193843 5.074559 2.595219 29 C 12.178951 10.804413 10.209467 4.229189 3.510288 30 C 10.852780 9.431021 8.869502 2.845659 4.833025 31 C 14.570685 13.097424 12.564490 6.476491 1.159833 32 H 2.150652 2.100278 3.131275 8.562969 16.160910 33 H 2.150385 3.228120 2.128975 7.341936 14.525095 34 H 5.852843 4.200524 4.460019 4.096918 11.170346 35 H 7.452114 6.933219 6.600134 5.442084 10.772162 36 H 6.027942 4.878731 4.035734 2.571394 9.727527 37 H 10.054197 8.034315 8.076758 3.349824 7.731179 38 H 11.849556 9.953463 9.787611 4.091068 5.633147 39 H 13.949269 12.179286 11.880671 5.839040 3.491191 40 H 12.494391 11.279024 10.588677 4.862112 3.493132 41 H 10.075947 8.806490 8.150527 2.479003 5.649358 42 H 3.933458 3.307650 2.068635 4.962784 12.160899 43 H 4.155118 2.793257 2.085096 5.134232 12.484691 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056599 3.614560 1.517768 0.000000 15 C 4.658312 4.122783 2.692127 1.572099 0.000000 16 C 5.043887 5.040788 3.893801 2.590433 1.479085 17 C 5.771214 5.741014 4.991035 3.827764 2.451106 18 C 6.345646 5.883214 5.310168 4.373755 2.813111 19 C 5.827599 4.972176 4.517280 3.896144 2.435375 20 C 4.883515 3.909809 3.185585 2.686996 1.469433 21 C 5.477262 4.792695 2.598771 1.469024 1.584592 22 C 6.610915 6.176938 3.886066 2.620847 2.680472 23 C 8.506921 8.407933 6.088533 4.794254 4.887765 24 C 8.796816 8.380959 6.046680 4.835978 4.718620 25 C 10.195680 9.652201 7.329812 6.190553 5.946526 26 C 11.283947 10.869289 8.494514 7.334192 7.186332 27 C 12.574851 12.062250 9.703783 8.585243 8.353595 28 C 12.881637 12.172033 9.897555 8.852863 8.474874 29 C 11.949174 11.105982 8.924914 7.939429 7.460839 30 C 10.585370 9.802732 7.597371 6.570190 6.130769 31 C 14.277588 13.508682 11.258760 10.247892 9.829923 32 H 1.080213 3.136532 4.463221 4.873029 5.426493 33 H 3.150503 1.079563 2.876452 4.063524 4.430823 34 H 5.115692 5.456986 4.160559 2.759299 2.219280 35 H 7.404700 6.933291 6.349494 5.375712 3.807094 36 H 5.950308 4.890341 2.756748 2.177707 2.211852 37 H 9.280719 9.331926 7.031399 5.735404 5.865087 38 H 11.217490 10.981422 8.580638 7.388321 7.382917 39 H 13.427809 12.997897 10.609361 9.477104 9.302798 40 H 12.372926 11.386709 9.318722 8.419665 7.841519 41 H 9.908137 8.997584 6.901909 5.948629 5.402188 42 H 4.145739 2.666378 1.086333 2.176649 2.907515 43 H 3.904299 3.175110 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775085 2.382838 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639518 3.734475 4.059044 3.642741 2.644890 22 C 3.100371 4.137611 4.645960 4.582733 3.860396 23 C 4.748868 5.594370 6.315838 6.620383 6.126064 24 C 4.818049 5.539017 5.952704 6.136300 5.728105 25 C 6.054290 6.589488 6.809278 7.017301 6.771110 26 C 7.169455 7.705105 8.034722 8.338893 8.098537 27 C 8.358076 8.781957 8.976291 9.282908 9.144499 28 C 8.590070 8.895886 8.862523 9.090441 9.059064 29 C 7.693862 7.958996 7.776805 7.902352 7.901657 30 C 6.385669 6.755730 6.674069 6.776202 6.670630 31 C 9.946660 10.176196 10.057265 10.289176 10.331911 32 H 5.571636 6.224324 6.926068 6.563655 5.725624 33 H 5.521566 6.133489 6.029425 4.941127 3.929308 34 H 1.082038 2.111833 3.397737 3.856980 3.429581 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478727 4.387716 4.375354 3.699576 2.711157 37 H 5.577785 6.368253 7.177155 7.587422 7.136481 38 H 7.268688 7.894773 8.405324 8.762427 8.441844 39 H 9.242503 9.676333 9.941829 10.298899 10.152371 40 H 8.154026 8.316043 7.947214 7.997416 8.091938 41 H 5.794707 6.125584 5.889306 5.866585 5.780911 42 H 4.305708 5.247929 5.271400 4.269420 2.964862 43 H 4.680009 5.878808 6.294716 5.551955 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093608 4.721437 3.029358 2.508522 1.400482 27 C 7.279005 5.973962 4.410656 3.779733 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490755 5.521082 4.950601 3.765181 2.421881 30 C 5.131195 4.136216 3.768391 2.486044 1.399935 31 C 8.828704 7.727474 6.621498 5.706019 4.230254 32 H 6.302772 7.324386 9.050047 9.460067 10.887569 33 H 5.009488 6.461463 8.796820 8.608594 9.784772 34 H 2.960625 3.076407 4.312613 4.685120 6.013808 35 H 4.893722 5.287766 6.708840 6.258254 6.923988 36 H 1.085133 2.128777 4.479196 3.910624 4.947733 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288628 4.840914 2.738267 2.738073 2.162428 39 H 8.220254 6.865736 5.072242 4.653622 3.404636 40 H 6.951540 6.156803 5.889980 4.632703 3.404676 41 H 4.481568 3.742413 4.034329 2.678142 2.147181 42 H 2.758272 4.153797 6.487362 6.216874 7.367791 43 H 3.078043 4.113088 6.091157 6.147144 7.433755 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918119 13.235188 13.610275 12.727632 11.354132 33 H 11.055601 12.180030 12.174872 11.039765 9.791898 34 H 6.984654 8.246250 8.652053 7.900020 6.573161 35 H 8.102912 8.923364 8.717315 7.641391 6.671301 36 H 6.251248 7.320112 7.320565 6.249433 4.962127 37 H 2.923500 4.253716 5.283553 5.303807 4.304205 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610080 9.730559 9.775272 8.706438 7.439666 43 H 8.502345 9.727583 10.008342 9.124609 7.809157 31 32 33 34 35 31 C 0.000000 32 H 15.019089 0.000000 33 H 13.463580 4.165985 0.000000 34 H 10.040036 5.510447 6.080533 0.000000 35 H 9.822200 7.950831 7.025810 4.190722 0.000000 36 H 8.638317 6.873440 4.873713 3.970079 5.143670 37 H 6.623477 9.745322 9.774920 5.015292 7.510487 38 H 4.583317 11.782591 11.261568 6.924090 8.544024 39 H 2.675138 14.051051 13.152245 9.050251 9.876265 40 H 2.676101 13.192904 11.226392 8.483377 7.734805 41 H 4.596810 10.721476 8.920120 6.136608 5.917659 42 H 11.083051 5.194896 2.573190 4.782276 6.256883 43 H 11.371403 4.811157 3.529800 4.757746 7.318235 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589658 2.280479 0.000000 39 H 8.309991 4.707681 2.454499 0.000000 40 H 6.579949 6.321475 4.956013 4.302101 0.000000 41 H 4.182924 4.775446 4.295504 4.955130 2.476303 42 H 2.492785 7.493909 8.823856 10.686075 8.984399 43 H 3.219976 6.969497 8.507357 10.579516 9.580680 41 42 43 41 H 0.000000 42 H 6.645259 0.000000 43 H 7.209444 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251298 0.0642733 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1511470764 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1170212865 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000003 0.000003 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1981 735. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2527 1769. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 2 cycles NFock= 2 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 0.000001715 -0.000000273 0.000000144 2 9 -0.000000164 -0.000002562 -0.000000151 3 9 -0.000001456 0.000001083 -0.000000129 4 8 0.000001535 0.000000552 0.000000197 5 1 0.000001738 0.000000630 0.000000191 6 7 0.000000434 0.000001829 0.000000215 7 7 0.000001346 0.000001355 0.000000196 8 7 0.000000558 0.000001830 0.000000196 9 7 0.000000022 0.000000048 -0.000000008 10 7 -0.000001824 -0.000001382 -0.000000234 11 6 0.000001208 0.000001369 0.000000177 12 6 0.000000034 0.000002131 0.000000144 13 6 0.000000476 0.000001891 0.000000182 14 6 0.000000538 0.000000895 0.000000093 15 6 -0.000000184 0.000000070 -0.000000056 16 6 0.000000169 -0.000000963 -0.000000093 17 6 -0.000000533 -0.000001745 -0.000000159 18 6 -0.000001572 -0.000001407 -0.000000165 19 6 -0.000001788 -0.000000503 -0.000000191 20 6 -0.000001117 0.000000204 -0.000000104 21 6 0.000000034 0.000000651 0.000000091 22 6 0.000000529 0.000000130 0.000000022 23 6 0.000001421 -0.000000709 0.000000073 24 6 0.000000490 -0.000000489 0.000000037 25 6 0.000000048 -0.000000659 -0.000000045 26 6 0.000000571 -0.000000997 0.000000022 27 6 0.000000108 -0.000001106 -0.000000071 28 6 -0.000000943 -0.000001004 -0.000000096 29 6 -0.000001484 -0.000000759 -0.000000138 30 6 -0.000000996 -0.000000472 -0.000000103 31 6 -0.000001301 -0.000001331 -0.000000379 32 1 0.000001753 0.000001059 0.000000232 33 1 -0.000000670 0.000002505 0.000000122 34 1 0.000000918 -0.000001106 -0.000000010 35 1 -0.000002019 -0.000002068 -0.000000294 36 1 -0.000000524 0.000001153 0.000000040 37 1 0.000001986 -0.000001065 0.000000104 38 1 0.000001355 -0.000001083 0.000000034 39 1 0.000000526 -0.000001430 -0.000000078 40 1 -0.000002238 -0.000000617 -0.000000254 41 1 -0.000001395 -0.000000262 -0.000000143 42 1 -0.000000294 0.000002197 0.000000133 43 1 0.000000986 0.000002406 0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002562 RMS 0.000001007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000054 Search for a local minimum. Step number 213 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 3.00D-11 DEPred=-1.41D-12 R=-2.12D+01 Trust test=-2.12D+01 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-6.94431694D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846797D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003285 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 0.00000 0.00000 -0.00001 -0.00001 2.97083 R22 2.77605 0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79507 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 -0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54456 -0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 -0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 -0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 -0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 -0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86583 0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 -0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 -0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 -0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 -0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 -0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 -0.00000 0.00000 0.00000 0.00000 1.87637 A20 1.90636 0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00703 -0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 -0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 0.00000 0.00000 -0.00000 -0.00000 2.11060 A26 2.02757 -0.00000 0.00000 0.00001 0.00001 2.02758 A27 2.16568 0.00000 0.00000 0.00000 0.00000 2.16569 A28 1.94970 0.00000 0.00000 -0.00000 -0.00000 1.94970 A29 2.07594 -0.00000 0.00000 -0.00001 -0.00001 2.07593 A30 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A31 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A32 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A33 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A34 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A35 2.07580 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A36 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A37 2.03575 -0.00000 0.00000 -0.00000 -0.00000 2.03575 A38 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06336 A39 2.16898 0.00000 0.00000 0.00000 0.00000 2.16898 A40 2.12818 0.00000 0.00000 0.00001 0.00001 2.12818 A41 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 A42 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A43 2.10084 -0.00000 0.00000 -0.00001 -0.00001 2.10083 A44 2.19278 -0.00000 0.00000 -0.00000 -0.00000 2.19278 A45 2.02782 0.00000 0.00000 0.00000 0.00000 2.02782 A46 2.13211 -0.00000 0.00000 -0.00000 -0.00000 2.13210 A47 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A48 1.94508 0.00000 0.00000 0.00000 0.00000 1.94509 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19564 -0.00000 0.00000 -0.00000 -0.00000 2.19564 A51 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A52 1.93193 -0.00000 0.00000 -0.00000 -0.00000 1.93193 A53 2.10260 0.00000 0.00000 0.00000 0.00000 2.10261 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99686 0.00000 0.00000 0.00000 0.00000 1.99686 A56 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A57 2.20841 -0.00000 0.00000 -0.00000 -0.00000 2.20841 A58 2.11860 -0.00000 0.00000 -0.00000 -0.00000 2.11860 A59 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A60 2.07686 -0.00000 0.00000 0.00000 0.00000 2.07686 A61 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A62 2.10217 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.12251 D5 -0.85006 -0.00000 0.00000 -0.00001 -0.00001 -0.85006 D6 1.68446 0.00000 0.00000 -0.00000 -0.00000 1.68446 D7 2.90724 -0.00000 0.00000 -0.00000 -0.00000 2.90724 D8 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D9 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D10 0.00716 0.00000 0.00000 -0.00000 -0.00000 0.00716 D11 -3.13134 -0.00000 0.00000 -0.00000 -0.00000 -3.13134 D12 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D13 3.11911 0.00000 0.00000 0.00000 0.00000 3.11911 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13676 -0.00000 0.00000 0.00000 0.00000 -3.13676 D16 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D17 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D18 -3.12111 -0.00000 0.00000 -0.00001 -0.00001 -3.12112 D19 0.01754 -0.00000 0.00000 -0.00001 -0.00001 0.01753 D20 -0.84123 0.00000 0.00000 0.00001 0.00001 -0.84122 D21 -2.99319 0.00000 0.00000 0.00001 0.00001 -2.99317 D22 1.21680 0.00000 0.00000 0.00001 0.00001 1.21682 D23 2.27333 0.00000 0.00000 0.00002 0.00002 2.27335 D24 0.12137 0.00000 0.00000 0.00002 0.00002 0.12139 D25 -1.95182 0.00000 0.00000 0.00002 0.00002 -1.95180 D26 -0.00409 -0.00000 0.00000 -0.00000 -0.00000 -0.00409 D27 -3.13128 -0.00000 0.00000 -0.00001 -0.00001 -3.13129 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13507 0.00000 0.00000 0.00001 0.00001 -3.13507 D30 1.17320 0.00000 0.00000 -0.00000 -0.00000 1.17320 D31 -1.31925 -0.00000 0.00000 -0.00001 -0.00001 -1.31926 D32 -2.62473 -0.00000 0.00000 -0.00001 -0.00001 -2.62474 D33 -3.00036 0.00000 0.00000 -0.00000 -0.00000 -3.00037 D34 0.79037 0.00000 0.00000 -0.00001 -0.00001 0.79036 D35 -0.51510 0.00000 0.00000 -0.00001 -0.00001 -0.51511 D36 -0.90243 0.00000 0.00000 -0.00000 -0.00000 -0.90243 D37 2.88830 -0.00000 0.00000 -0.00001 -0.00001 2.88829 D38 1.58283 -0.00000 0.00000 -0.00001 -0.00001 1.58282 D39 -0.03395 0.00000 0.00000 0.00001 0.00001 -0.03394 D40 -2.58419 0.00000 0.00000 -0.00000 -0.00000 -2.58419 D41 2.44759 0.00000 0.00000 0.00001 0.00001 2.44760 D42 -0.10265 0.00000 0.00000 0.00000 0.00000 -0.10265 D43 0.07933 -0.00000 0.00000 -0.00001 -0.00001 0.07932 D44 2.67346 0.00000 0.00000 -0.00000 -0.00000 2.67345 D45 -2.39485 -0.00000 0.00000 -0.00000 -0.00000 -2.39486 D46 0.19927 0.00000 0.00000 0.00000 0.00000 0.19927 D47 -2.89190 -0.00000 0.00000 -0.00003 -0.00003 -2.89193 D48 0.26651 -0.00000 0.00000 -0.00002 -0.00002 0.26649 D49 -0.27040 -0.00000 0.00000 -0.00002 -0.00002 -0.27042 D50 2.88800 -0.00000 0.00000 -0.00001 -0.00001 2.88799 D51 2.28729 -0.00000 0.00000 -0.00003 -0.00003 2.28725 D52 -0.83749 -0.00000 0.00000 -0.00003 -0.00003 -0.83752 D53 0.05087 0.00000 0.00000 0.00004 0.00004 0.05090 D54 3.08345 0.00000 0.00000 0.00003 0.00003 3.08348 D55 -2.52204 0.00000 0.00000 0.00003 0.00003 -2.52201 D56 0.51054 0.00000 0.00000 0.00002 0.00002 0.51056 D57 1.21010 0.00000 0.00000 0.00004 0.00004 1.21014 D58 -2.04051 0.00000 0.00000 0.00003 0.00003 -2.04048 D59 -0.22674 0.00000 0.00000 0.00001 0.00001 -0.22672 D60 -2.56738 0.00000 0.00000 0.00001 0.00001 -2.56737 D61 2.28238 -0.00000 0.00000 -0.00000 -0.00000 2.28237 D62 -0.05827 0.00000 0.00000 -0.00000 -0.00000 -0.05827 D63 3.13135 0.00000 0.00000 0.00001 0.00001 3.13135 D64 -0.20465 0.00000 0.00000 0.00001 0.00001 -0.20465 D65 -0.02725 0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 0.00000 0.00000 2.91993 D67 -2.84012 -0.00000 0.00000 0.00001 0.00001 -2.84012 D68 0.47926 -0.00000 0.00000 0.00001 0.00001 0.47927 D69 0.49219 0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47161 0.00000 0.00000 0.00000 0.00000 -2.47160 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 0.00000 -0.00000 -0.00000 2.69417 D73 2.77575 0.00000 0.00000 -0.00002 -0.00002 2.77574 D74 -0.25340 0.00000 0.00000 -0.00001 -0.00001 -0.25341 D75 -0.06645 0.00000 0.00000 0.00001 0.00001 -0.06644 D76 3.05894 0.00000 0.00000 0.00002 0.00002 3.05895 D77 1.26686 -0.00000 0.00000 0.00001 0.00001 1.26687 D78 -1.89094 0.00000 0.00000 0.00001 0.00001 -1.89092 D79 -2.68231 -0.00000 0.00000 0.00001 0.00001 -2.68230 D80 0.44308 0.00000 0.00000 0.00001 0.00001 0.44309 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D83 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12162 D84 0.00999 -0.00000 0.00000 -0.00000 -0.00000 0.00998 D85 -2.95342 -0.00000 0.00000 0.00000 0.00000 -2.95342 D86 0.18858 -0.00000 0.00000 0.00001 0.00001 0.18858 D87 0.19857 -0.00000 0.00000 0.00001 0.00001 0.19858 D88 -2.94262 0.00000 0.00000 0.00001 0.00001 -2.94261 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02164 0.00000 0.00000 0.00000 0.00000 0.02164 D91 0.00882 0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12035 -0.00000 0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 0.00000 0.00000 0.00000 0.00000 3.12459 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.398713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702915 5.253413 7.299990 2 9 0 -1.095099 8.018794 3.886763 3 9 0 3.921132 9.708274 4.018067 4 8 0 3.114601 5.637895 4.848967 5 1 0 3.291232 5.419319 3.912275 6 7 0 5.239013 7.464259 0.932051 7 7 0 4.373459 6.037477 2.444549 8 7 0 4.968082 7.082782 3.068128 9 7 0 2.058811 7.509269 8.470578 10 7 0 -0.511779 9.399522 15.388643 11 6 0 4.559871 6.315728 1.166671 12 6 0 5.473114 7.920325 2.151320 13 6 0 4.956320 7.167505 4.518537 14 6 0 3.554955 6.926142 5.049139 15 6 0 2.442650 8.032166 4.944389 16 6 0 1.083256 7.559963 4.602671 17 6 0 0.139082 8.436394 4.210836 18 6 0 0.379445 9.855993 4.369560 19 6 0 1.668205 10.259571 4.336169 20 6 0 2.682305 9.397531 4.456970 21 6 0 3.103901 7.548826 6.300877 22 6 0 2.323045 6.880675 7.361967 23 6 0 1.047604 5.474327 8.868863 24 6 0 1.335577 6.724869 9.341054 25 6 0 0.939875 7.282834 10.648880 26 6 0 0.403882 6.470879 11.656247 27 6 0 0.026663 7.010273 12.875410 28 6 0 0.187847 8.381336 13.106324 29 6 0 0.728834 9.202120 12.110834 30 6 0 1.100476 8.651709 10.894254 31 6 0 -0.199064 8.944608 14.368607 32 1 0 4.193051 5.666423 0.385194 33 1 0 5.989632 8.831703 2.412194 34 1 0 0.852067 6.506209 4.686100 35 1 0 -0.453309 10.488414 4.671984 36 1 0 3.744907 8.323835 6.708291 37 1 0 0.485889 4.683644 9.344124 38 1 0 0.287520 5.404401 11.498595 39 1 0 -0.386112 6.374520 13.650258 40 1 0 0.854269 10.263558 12.291980 41 1 0 1.519919 9.281017 10.118596 42 1 0 5.344815 8.140568 4.805486 43 1 0 5.602138 6.386928 4.928609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208295 0.000000 3 F 5.961316 5.294729 0.000000 4 O 2.854505 4.931135 4.231887 0.000000 5 H 3.745249 5.098806 4.336255 0.977940 0.000000 6 N 7.611995 7.011334 4.036819 4.815699 4.105772 7 N 5.596594 5.992556 4.019367 2.743285 1.925501 8 N 5.649475 6.189382 2.981895 2.948640 2.508291 9 N 2.566286 5.587318 5.303651 4.211033 5.163805 10 N 9.355288 11.599135 12.208031 11.763727 12.728392 11 C 6.848964 6.502155 4.477479 4.013423 3.154574 12 C 6.916330 6.794327 3.014988 4.248455 3.757207 13 C 4.688803 6.143574 2.788833 2.416779 2.489223 14 C 3.360715 4.916096 2.989557 1.376067 1.905919 15 C 3.717194 3.692481 2.419364 2.488605 2.934676 16 C 3.602733 2.338435 3.607013 2.807378 3.151851 17 C 4.703171 1.342615 3.994840 4.134311 4.373549 18 C 5.614512 2.404719 3.562151 5.050076 5.326509 19 C 5.817823 3.585930 2.341110 4.869796 5.122689 20 C 5.120126 4.061383 1.350514 3.804656 4.061239 21 C 2.868783 4.866253 3.246891 2.399962 3.205514 22 C 1.742523 5.005603 4.661637 2.913114 3.869538 23 C 1.714526 5.990560 7.050794 4.523140 5.441017 24 C 2.542846 6.109969 6.627216 4.952302 5.916139 25 C 3.989467 7.099928 7.664093 6.408920 7.374511 26 C 4.706027 8.062746 9.010747 7.374342 8.331367 27 C 6.081258 9.114343 10.044831 8.708765 9.670902 28 C 6.767041 9.315455 9.914363 9.180213 10.145693 29 C 6.299631 8.506605 8.714346 8.433878 9.385725 30 C 4.982980 7.370622 7.506955 7.048778 7.999737 31 C 8.198036 10.560732 11.166596 10.608406 11.573448 32 H 7.361097 6.764551 5.441348 4.592290 3.648922 33 H 7.420960 7.282072 2.761503 4.940048 4.601736 34 H 3.020904 2.591970 4.485381 2.428900 2.780226 35 H 6.241871 2.669736 4.491320 6.024022 6.347793 36 H 3.734613 5.610679 3.030682 3.326958 4.057062 37 H 2.446277 6.588288 8.087934 5.294068 6.157609 38 H 4.433331 8.166191 9.364014 7.229417 8.159336 39 H 6.778409 9.926335 11.065503 9.500544 10.452922 40 H 7.123322 8.915530 8.841472 9.050100 9.981228 41 H 4.919312 6.875119 6.569994 6.601844 7.521216 42 H 5.274623 6.506256 2.259336 3.352479 3.524234 43 H 4.702366 6.971471 3.832259 2.599083 2.703607 6 7 8 9 10 6 N 0.000000 7 N 2.252230 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181998 6.620936 6.150789 0.000000 10 N 15.678326 14.237924 13.681786 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811971 15.410903 12 C 1.322655 2.200077 1.340549 7.194404 14.602524 13 C 3.609829 2.432718 1.452929 4.912330 12.370983 14 C 4.480629 2.871161 2.438415 3.779514 11.382499 15 C 4.923517 3.735774 3.286258 3.585354 10.939871 16 C 5.545532 4.219111 4.204093 3.989358 11.057365 17 C 6.140421 5.177309 5.143665 4.763436 11.238088 18 C 6.415003 5.851400 5.517247 5.014553 11.064486 19 C 5.670313 5.359357 4.752800 4.980971 11.298195 20 C 4.764383 4.266123 3.537191 4.479211 11.388752 21 C 5.778421 4.332115 3.760722 2.408605 9.954181 22 C 7.084296 5.394088 5.047189 1.301525 8.877407 23 C 9.193516 7.256050 7.183718 2.306981 7.768293 24 C 9.300261 7.567234 7.257603 1.376983 6.865845 25 C 10.626959 8.980616 8.586866 2.459327 5.390086 26 C 11.805663 10.039958 9.744852 3.737049 4.831788 27 C 13.039115 11.342127 10.982061 4.876594 3.509241 28 C 13.212427 11.691299 11.193849 5.074559 2.595219 29 C 12.178960 10.804412 10.209473 4.229190 3.510288 30 C 10.852788 9.431020 8.869507 2.845660 4.833025 31 C 14.570694 13.097424 12.564498 6.476492 1.159833 32 H 2.150652 2.100279 3.131275 8.562972 16.160908 33 H 2.150385 3.228120 2.128975 7.341948 14.525116 34 H 5.852866 4.200531 4.460028 4.096905 11.170308 35 H 7.452190 6.933253 6.600164 5.442000 10.771995 36 H 6.027950 4.878731 4.035735 2.571398 9.727538 37 H 10.054202 8.034314 8.076759 3.349824 7.731175 38 H 11.849563 9.953463 9.787615 4.091067 5.633147 39 H 13.949278 12.179287 11.880678 5.839040 3.491191 40 H 12.494400 11.279023 10.588684 4.862113 3.493132 41 H 10.075955 8.806489 8.150531 2.479004 5.649358 42 H 3.933457 3.307650 2.068635 4.962787 12.160916 43 H 4.155115 2.793264 2.085097 5.134234 12.484712 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537229 0.000000 14 C 4.056602 3.614566 1.517768 0.000000 15 C 4.658319 4.122797 2.692123 1.572095 0.000000 16 C 5.043914 5.040817 3.893807 2.590436 1.479087 17 C 5.771269 5.741066 4.991047 3.827767 2.451107 18 C 6.345702 5.883270 5.310175 4.373754 2.813110 19 C 5.827636 4.972220 4.517282 3.896139 2.435371 20 C 4.883526 3.909830 3.185585 2.686996 1.469434 21 C 5.477267 4.792703 2.598768 1.469025 1.584592 22 C 6.610919 6.176945 3.886065 2.620848 2.680470 23 C 8.506923 8.407939 6.088535 4.794254 4.887759 24 C 8.796819 8.380967 6.046684 4.835979 4.718612 25 C 10.195683 9.652211 7.329818 6.190555 5.946515 26 C 11.283950 10.869298 8.494521 7.334194 7.186323 27 C 12.574854 12.062261 9.703792 8.585246 8.353584 28 C 12.881640 12.172045 9.897565 8.852866 8.474859 29 C 11.949176 11.105994 8.924924 7.939432 7.460824 30 C 10.585372 9.802744 7.597379 6.570192 6.130756 31 C 14.277590 13.508695 11.258772 10.247895 9.829907 32 H 1.080213 3.136533 4.463222 4.873031 5.426500 33 H 3.150503 1.079563 2.876451 4.063532 4.430841 34 H 5.115709 5.457005 4.160563 2.759301 2.219281 35 H 7.404762 6.933348 6.349494 5.375705 3.807090 36 H 5.950313 4.890349 2.756746 2.177709 2.211854 37 H 9.280720 9.331931 7.031401 5.735404 5.865081 38 H 11.217493 10.981430 8.580643 7.388323 7.382909 39 H 13.427813 12.997908 10.609370 9.477106 9.302787 40 H 12.372928 11.386723 9.318733 8.419668 7.841503 41 H 9.908138 8.997595 6.901916 5.948630 5.402174 42 H 4.145739 2.666376 1.086333 2.176648 2.907509 43 H 3.904301 3.175104 1.092950 2.120434 3.562222 16 17 18 19 20 16 C 0.000000 17 C 1.346525 0.000000 18 C 2.412767 1.448527 0.000000 19 C 2.775081 2.382835 1.350886 0.000000 20 C 2.440255 2.729900 2.349680 1.336452 0.000000 21 C 2.639514 3.734462 4.059023 3.642724 2.644891 22 C 3.100358 4.137581 4.645923 4.582707 3.860394 23 C 4.748847 5.594325 6.315787 6.620350 6.126058 24 C 4.818021 5.538958 5.952637 6.136257 5.728096 25 C 6.054254 6.589414 6.809191 7.017246 6.771097 26 C 7.169420 7.705032 8.034638 8.338840 8.098525 27 C 8.358036 8.781874 8.976195 9.282847 9.144484 28 C 8.590025 8.895792 8.862414 9.090372 9.059045 29 C 7.693816 7.958901 7.776693 7.902281 7.901637 30 C 6.385627 6.755644 6.673967 6.776137 6.670612 31 C 9.946612 10.176096 10.057148 10.289103 10.331891 32 H 5.571663 6.224382 6.926129 6.563692 5.725633 33 H 5.521597 6.133540 6.029482 4.941175 3.929336 34 H 1.082038 2.111833 3.397738 3.856976 3.429580 35 H 3.307818 2.185034 1.088529 2.160084 3.326910 36 H 3.478724 4.387702 4.375329 3.699558 2.711161 37 H 5.577762 6.368206 7.177104 7.587388 7.136474 38 H 7.268659 7.894710 8.405252 8.762381 8.441835 39 H 9.242464 9.676251 9.941735 10.298840 10.152356 40 H 8.153977 8.315943 7.947095 7.997340 8.091916 41 H 5.794664 6.125498 5.889202 5.866517 5.780893 42 H 4.305708 5.247931 5.271396 4.269413 2.964857 43 H 4.680015 5.878817 6.294718 5.551953 4.220379 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093609 4.721437 3.029357 2.508522 1.400482 27 C 7.279006 5.973962 4.410654 3.779733 2.421918 28 C 7.450540 6.309413 5.210178 4.270646 2.794867 29 C 6.490757 5.521083 4.950599 3.765181 2.421881 30 C 5.131196 4.136217 3.768390 2.486044 1.399935 31 C 8.828706 7.727474 6.621496 5.706018 4.230253 32 H 6.302776 7.324390 9.050048 9.460068 10.887570 33 H 5.009498 6.461472 8.796828 8.608605 9.784785 34 H 2.960627 3.076404 4.312600 4.685103 6.013784 35 H 4.893691 5.287714 6.708770 6.258162 6.923870 36 H 1.085133 2.128778 4.479198 3.910627 4.947739 37 H 4.931999 3.482963 1.080081 2.211013 2.943515 38 H 6.288628 4.840913 2.738267 2.738072 2.162428 39 H 8.220255 6.865736 5.072241 4.653621 3.404636 40 H 6.951541 6.156804 5.889978 4.632703 3.404676 41 H 4.481569 3.742413 4.034328 2.678142 2.147181 42 H 2.758269 4.153796 6.487365 6.216879 7.367798 43 H 3.078037 4.113085 6.091160 6.147148 7.433764 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720983 32 H 11.918120 13.235188 13.610274 12.727630 11.354131 33 H 11.055614 12.180045 12.174890 11.039783 9.791914 34 H 6.984631 8.246222 8.652020 7.899987 6.573131 35 H 8.102795 8.923230 8.717164 7.641236 6.671160 36 H 6.251253 7.320119 7.320574 6.249443 4.962136 37 H 2.923499 4.253713 5.283550 5.303804 4.304203 38 H 1.084329 2.131312 3.384799 3.871984 3.401637 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392692 2.145006 1.083332 42 H 8.610088 9.730570 9.775285 8.706451 7.439676 43 H 8.502354 9.727596 10.008358 9.124624 7.809169 31 32 33 34 35 31 C 0.000000 32 H 15.019087 0.000000 33 H 13.463599 4.165985 0.000000 34 H 10.040000 5.510463 6.080554 0.000000 35 H 9.822039 7.950901 7.025868 4.190724 0.000000 36 H 8.638327 6.873444 4.873723 3.970081 5.143633 37 H 6.623474 9.745323 9.774928 5.015278 7.510415 38 H 4.583317 11.782593 11.261579 6.924073 8.543923 39 H 2.675138 14.051051 13.152260 9.050224 9.876134 40 H 2.676101 13.192902 11.226412 8.483342 7.734640 41 H 4.596810 10.721475 8.920137 6.136579 5.917517 42 H 11.083066 5.194895 2.573189 4.782276 6.256871 43 H 11.371421 4.811161 3.529790 4.757753 7.318229 36 37 38 39 40 36 H 0.000000 37 H 5.551559 0.000000 38 H 6.589661 2.280480 0.000000 39 H 8.309997 4.707679 2.454499 0.000000 40 H 6.579961 6.321472 4.956013 4.302101 0.000000 41 H 4.182935 4.775444 4.295504 4.955130 2.476303 42 H 2.492782 7.493912 8.823863 10.686086 8.984413 43 H 3.219967 6.969501 8.507364 10.579530 9.580697 41 42 43 41 H 0.000000 42 H 6.645268 0.000000 43 H 7.209454 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251312 0.0642735 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1521964324 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1180706198 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000017 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3202 3170. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1806 1313. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001613 -0.000000424 0.000000062 2 9 -0.000000209 -0.000002647 -0.000000259 3 9 -0.000001312 0.000001113 0.000000012 4 8 0.000001546 0.000000541 0.000000061 5 1 0.000001786 0.000000668 0.000000277 6 7 0.000000388 0.000002013 0.000000017 7 7 0.000001348 0.000001260 0.000000357 8 7 0.000000604 0.000001758 0.000000078 9 7 -0.000000091 0.000000007 0.000000022 10 7 -0.000001685 -0.000001435 -0.000000247 11 6 0.000001349 0.000001458 0.000000374 12 6 -0.000000044 0.000001990 0.000000145 13 6 0.000000343 0.000001896 0.000000052 14 6 0.000000724 0.000000876 0.000000157 15 6 -0.000000470 0.000000047 -0.000000007 16 6 0.000000183 -0.000000908 0.000000020 17 6 -0.000000338 -0.000001548 -0.000000125 18 6 -0.000001704 -0.000001731 -0.000000327 19 6 -0.000001799 -0.000000229 -0.000000328 20 6 -0.000001152 0.000000105 0.000000080 21 6 0.000000125 0.000000566 0.000000092 22 6 0.000000347 0.000000142 0.000000166 23 6 0.000001541 -0.000000656 0.000000040 24 6 0.000000543 -0.000000308 -0.000000053 25 6 -0.000000009 -0.000000609 -0.000000054 26 6 0.000000558 -0.000000958 -0.000000110 27 6 0.000000099 -0.000001167 -0.000000038 28 6 -0.000000840 -0.000001099 -0.000000203 29 6 -0.000001460 -0.000000665 -0.000000120 30 6 -0.000000946 -0.000000667 -0.000000183 31 6 -0.000001537 -0.000001154 -0.000000100 32 1 0.000001744 0.000001070 0.000000231 33 1 -0.000000694 0.000002504 0.000000111 34 1 0.000000898 -0.000001047 0.000000015 35 1 -0.000001971 -0.000002056 -0.000000384 36 1 -0.000000509 0.000001168 0.000000021 37 1 0.000002068 -0.000001090 0.000000091 38 1 0.000001357 -0.000001056 0.000000054 39 1 0.000000535 -0.000001419 -0.000000033 40 1 -0.000002219 -0.000000623 -0.000000221 41 1 -0.000001396 -0.000000269 -0.000000159 42 1 -0.000000291 0.000002227 0.000000145 43 1 0.000000977 0.000002357 0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002647 RMS 0.000001011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000076 Search for a local minimum. Step number 214 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 5.91D-11 DEPred=-2.40D-11 R=-2.46D+00 Trust test=-2.46D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.27396366D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.38249 0.61751 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002259 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 -0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 -0.00000 0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 -0.00000 0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 -0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 -0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 -0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 -0.00000 0.00000 -0.00000 2.05287 R20 2.06538 0.00000 0.00000 -0.00000 0.00000 2.06538 R21 2.97083 -0.00000 0.00000 -0.00000 0.00000 2.97083 R22 2.77605 0.00000 -0.00000 0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 -0.00000 0.00000 -0.00000 2.79507 R24 2.77683 0.00000 -0.00000 0.00000 -0.00000 2.77683 R25 2.99444 0.00000 -0.00000 0.00000 -0.00000 2.99444 R26 2.54456 -0.00000 0.00000 -0.00000 0.00000 2.54456 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 -0.00000 0.00000 -0.00000 2.73732 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 0.00000 2.05702 R31 2.52553 0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 -0.00000 -0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 -0.00000 -0.00000 0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 -0.00000 0.00000 2.61821 R40 2.04908 -0.00000 -0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 -0.00000 -0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 0.00000 -0.00000 0.00000 -0.00000 2.04837 R43 2.64383 0.00000 -0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 0.00000 0.00000 -0.00000 0.00000 2.71249 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 0.00000 0.00000 -0.00000 0.00000 2.04720 A1 1.55395 -0.00000 -0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 -0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 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3.08346 D55 -2.52201 -0.00000 -0.00002 0.00000 -0.00001 -2.52203 D56 0.51056 -0.00000 -0.00001 0.00000 -0.00001 0.51055 D57 1.21014 -0.00000 -0.00003 0.00000 -0.00002 1.21011 D58 -2.04048 -0.00000 -0.00002 0.00000 -0.00002 -2.04049 D59 -0.22672 -0.00000 -0.00001 0.00000 -0.00001 -0.22673 D60 -2.56737 -0.00000 -0.00001 0.00000 -0.00001 -2.56737 D61 2.28237 -0.00000 0.00000 0.00000 0.00000 2.28237 D62 -0.05827 -0.00000 0.00000 0.00000 0.00000 -0.05827 D63 3.13135 -0.00000 -0.00000 0.00000 -0.00000 3.13135 D64 -0.20465 -0.00000 -0.00000 0.00000 -0.00000 -0.20465 D65 -0.02725 0.00000 0.00000 -0.00000 0.00000 -0.02725 D66 2.91993 0.00000 -0.00000 0.00000 -0.00000 2.91993 D67 -2.84012 0.00000 -0.00000 0.00000 -0.00000 -2.84012 D68 0.47927 0.00000 -0.00000 -0.00000 -0.00000 0.47927 D69 0.49219 -0.00000 -0.00000 -0.00000 -0.00000 0.49219 D70 -2.47160 -0.00000 -0.00000 -0.00000 -0.00000 -2.47161 D71 -0.25770 0.00000 0.00000 -0.00000 0.00000 -0.25770 D72 2.69417 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.02164 D91 0.00882 -0.00000 -0.00000 0.00000 -0.00000 0.00882 D92 -3.12035 0.00000 0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 0.00000 -0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 -0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D99 3.12459 -0.00000 -0.00000 0.00000 0.00000 3.12459 D100 -0.01075 -0.00000 -0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 -0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 -0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 -0.00000 -0.00000 0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 -0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 -0.00000 0.00000 -0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.574475D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702896 5.253420 7.299987 2 9 0 -1.095088 8.018771 3.886702 3 9 0 3.921135 9.708279 4.018092 4 8 0 3.114601 5.637897 4.848974 5 1 0 3.291237 5.419320 3.912283 6 7 0 5.239012 7.464268 0.932062 7 7 0 4.373465 6.037480 2.444559 8 7 0 4.968083 7.082787 3.068139 9 7 0 2.058801 7.509272 8.470580 10 7 0 -0.511741 9.399512 15.388667 11 6 0 4.559876 6.315733 1.166681 12 6 0 5.473111 7.920333 2.151332 13 6 0 4.956318 7.167510 4.518548 14 6 0 3.554951 6.926145 5.049145 15 6 0 2.442642 8.032167 4.944386 16 6 0 1.083255 7.559957 4.602654 17 6 0 0.139085 8.436380 4.210792 18 6 0 0.379439 9.855981 4.369504 19 6 0 1.668198 10.259567 4.336134 20 6 0 2.682299 9.397531 4.456965 21 6 0 3.103888 7.548832 6.300878 22 6 0 2.323030 6.880681 7.361967 23 6 0 1.047589 5.474332 8.868863 24 6 0 1.335567 6.724872 9.341057 25 6 0 0.939873 7.282835 10.648886 26 6 0 0.403870 6.470881 11.656249 27 6 0 0.026660 7.010272 12.875416 28 6 0 0.187865 8.381331 13.106339 29 6 0 0.728861 9.202114 12.110853 30 6 0 1.100494 8.651705 10.894270 31 6 0 -0.199036 8.944600 14.368626 32 1 0 4.193058 5.666427 0.385204 33 1 0 5.989624 8.831713 2.412207 34 1 0 0.852068 6.506203 4.686091 35 1 0 -0.453324 10.488402 4.671904 36 1 0 3.744888 8.323845 6.708293 37 1 0 0.485876 4.683649 9.344124 38 1 0 0.287492 5.404406 11.498590 39 1 0 -0.386123 6.374520 13.650260 40 1 0 0.854313 10.263549 12.292007 41 1 0 1.519945 9.281013 10.118615 42 1 0 5.344812 8.140572 4.805498 43 1 0 5.602134 6.386932 4.928621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208301 0.000000 3 F 5.961308 5.294733 0.000000 4 O 2.854506 4.931127 4.231887 0.000000 5 H 3.745249 5.098789 4.336258 0.977940 0.000000 6 N 7.611993 7.011291 4.036826 4.815698 4.105771 7 N 5.596595 5.992527 4.019375 2.743285 1.925501 8 N 5.649476 6.189359 2.981898 2.948639 2.508290 9 N 2.566286 5.587356 5.303637 4.211032 5.163804 10 N 9.355289 11.599221 12.208018 11.763726 12.728392 11 C 6.848963 6.502113 4.477488 4.013422 3.154573 12 C 6.916329 6.794295 3.014991 4.248453 3.757205 13 C 4.688806 6.143565 2.788829 2.416778 2.489221 14 C 3.360716 4.916093 2.989553 1.376067 1.905918 15 C 3.717192 3.692480 2.419362 2.488606 2.934675 16 C 3.602732 2.338435 3.607016 2.807375 3.151844 17 C 4.703176 1.342615 3.994843 4.134305 4.373537 18 C 5.614521 2.404718 3.562151 5.050073 5.326498 19 C 5.817829 3.585932 2.341110 4.869797 5.122685 20 C 5.120124 4.061383 1.350514 3.804656 4.061238 21 C 2.868783 4.866260 3.246878 2.399961 3.205513 22 C 1.742523 5.005622 4.661625 2.913114 3.869538 23 C 1.714526 5.990589 7.050784 4.523141 5.441017 24 C 2.542846 6.110012 6.627204 4.952302 5.916139 25 C 3.989467 7.099985 7.664080 6.408919 7.374512 26 C 4.706027 8.062797 9.010735 7.374342 8.331367 27 C 6.081258 9.114404 10.044818 8.708764 9.670902 28 C 6.767042 9.315531 9.914350 9.180212 10.145694 29 C 6.299632 8.506688 8.714333 8.433878 9.385726 30 C 4.982980 7.370698 7.506942 7.048778 7.999738 31 C 8.198037 10.560814 11.166582 10.608405 11.573449 32 H 7.361095 6.764504 5.441359 4.592289 3.648921 33 H 7.420959 7.282044 2.761500 4.940046 4.601734 34 H 3.020899 2.591969 4.485386 2.428897 2.780223 35 H 6.241886 2.669734 4.491320 6.024022 6.347783 36 H 3.734614 5.610688 3.030660 3.326957 4.057061 37 H 2.446277 6.588318 8.087925 5.294069 6.157610 38 H 4.433332 8.166227 9.364002 7.229417 8.159336 39 H 6.778409 9.926391 11.065490 9.500544 10.452922 40 H 7.123323 8.915623 8.841458 9.050099 9.981229 41 H 4.919312 6.875200 6.569981 6.601844 7.521217 42 H 5.274626 6.506254 2.259329 3.352479 3.524233 43 H 4.702371 6.971462 3.832253 2.599080 2.703602 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181994 6.620935 6.150787 0.000000 10 N 15.678321 14.237923 13.681780 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811968 15.410901 12 C 1.322655 2.200077 1.340549 7.194399 14.602516 13 C 3.609829 2.432718 1.452929 4.912328 12.370974 14 C 4.480626 2.871160 2.438414 3.779513 11.382497 15 C 4.923509 3.735772 3.286256 3.585359 10.939882 16 C 5.545513 4.219098 4.204083 3.989375 11.057399 17 C 6.140385 5.177285 5.143646 4.763469 11.238153 18 C 6.414963 5.851377 5.517229 5.014592 11.064562 19 C 5.670284 5.359342 4.752787 4.980998 11.298244 20 C 4.764371 4.266119 3.537186 4.479217 11.388767 21 C 5.778416 4.332114 3.760722 2.408605 9.954180 22 C 7.084293 5.394087 5.047189 1.301525 8.877407 23 C 9.193513 7.256050 7.183718 2.306981 7.768294 24 C 9.300257 7.567233 7.257601 1.376982 6.865845 25 C 10.626955 8.980615 8.586863 2.459327 5.390087 26 C 11.805660 10.039958 9.744850 3.737050 4.831788 27 C 13.039111 11.342126 10.982058 4.876595 3.509241 28 C 13.212423 11.691298 11.193845 5.074559 2.595219 29 C 12.178955 10.804411 10.209468 4.229189 3.510288 30 C 10.852784 9.431019 8.869502 2.845659 4.833025 31 C 14.570690 13.097423 12.564493 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562969 16.160909 33 H 2.150385 3.228120 2.128975 7.341942 14.525105 34 H 5.852854 4.200524 4.460022 4.096915 11.170334 35 H 7.452147 6.933229 6.600146 5.442052 10.772099 36 H 6.027945 4.878730 4.035735 2.571395 9.727530 37 H 10.054199 8.034314 8.076759 3.349824 7.731178 38 H 11.849561 9.953464 9.787615 4.091069 5.633147 39 H 13.949274 12.179286 11.880676 5.839041 3.491191 40 H 12.494395 11.279021 10.588677 4.862112 3.493132 41 H 10.075950 8.806487 8.150525 2.479002 5.649358 42 H 3.933458 3.307650 2.068635 4.962785 12.160905 43 H 4.155116 2.793261 2.085097 5.134231 12.484698 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537229 0.000000 14 C 4.056600 3.614563 1.517768 0.000000 15 C 4.658313 4.122790 2.692125 1.572097 0.000000 16 C 5.043896 5.040802 3.893803 2.590435 1.479086 17 C 5.771235 5.741038 4.991040 3.827765 2.451106 18 C 6.345666 5.883240 5.310171 4.373754 2.813111 19 C 5.827612 4.972196 4.517281 3.896142 2.435374 20 C 4.883517 3.909819 3.185585 2.686996 1.469434 21 C 5.477263 4.792699 2.598770 1.469024 1.584592 22 C 6.610916 6.176942 3.886066 2.620848 2.680471 23 C 8.506922 8.407936 6.088534 4.794254 4.887761 24 C 8.796817 8.380963 6.046682 4.835978 4.718618 25 C 10.195681 9.652206 7.329814 6.190554 5.946523 26 C 11.283948 10.869295 8.494519 7.334194 7.186328 27 C 12.574852 12.062256 9.703788 8.585245 8.353591 28 C 12.881638 12.172039 9.897558 8.852864 8.474870 29 C 11.949174 11.105986 8.924915 7.939429 7.460836 30 C 10.585370 9.802737 7.597371 6.570190 6.130767 31 C 14.277588 13.508688 11.258764 10.247893 9.829919 32 H 1.080213 3.136533 4.463222 4.873030 5.426493 33 H 3.150503 1.079563 2.876451 4.063529 4.430834 34 H 5.115698 5.456996 4.160561 2.759300 2.219281 35 H 7.404723 6.933317 6.349494 5.375709 3.807093 36 H 5.950309 4.890345 2.756748 2.177708 2.211852 37 H 9.280719 9.331929 7.031401 5.735404 5.865083 38 H 11.217492 10.981429 8.580644 7.388323 7.382912 39 H 13.427811 12.997904 10.609367 9.477106 9.302793 40 H 12.372927 11.386713 9.318721 8.419665 7.841517 41 H 9.908137 8.997587 6.901906 5.948628 5.402188 42 H 4.145739 2.666377 1.086333 2.176648 2.907513 43 H 3.904300 3.175107 1.092950 2.120433 3.562224 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448526 0.000000 19 C 2.775083 2.382837 1.350887 0.000000 20 C 2.440256 2.729900 2.349679 1.336453 0.000000 21 C 2.639516 3.734469 4.059035 3.642734 2.644890 22 C 3.100366 4.137599 4.645944 4.582722 3.860395 23 C 4.748857 5.594348 6.315814 6.620367 6.126060 24 C 4.818038 5.538993 5.952677 6.136283 5.728102 25 C 6.054278 6.589460 6.809244 7.017281 6.771106 26 C 7.169439 7.705071 8.034684 8.338870 8.098532 27 C 8.358059 8.781921 8.976250 9.282882 9.144493 28 C 8.590055 8.895851 8.862482 9.090415 9.059059 29 C 7.693851 7.958967 7.776769 7.902330 7.901653 30 C 6.385659 6.755705 6.674037 6.776182 6.670626 31 C 9.946644 10.176159 10.057221 10.289149 10.331905 32 H 5.571643 6.224344 6.926088 6.563666 5.725624 33 H 5.521583 6.133515 6.029454 4.941152 3.929324 34 H 1.082038 2.111833 3.397738 3.856978 3.429581 35 H 3.307818 2.185032 1.088529 2.160084 3.326910 36 H 3.478726 4.387709 4.375343 3.699567 2.711158 37 H 5.577773 6.368230 7.177130 7.587405 7.136476 38 H 7.268671 7.894738 8.405287 8.762404 8.441839 39 H 9.242484 9.676294 9.941785 10.298872 10.152364 40 H 8.154016 8.316016 7.947180 7.997395 8.091934 41 H 5.794701 6.125565 5.889280 5.866569 5.780910 42 H 4.305709 5.247930 5.271399 4.269418 2.964860 43 H 4.680012 5.878812 6.294717 5.551954 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093609 4.721437 3.029357 2.508522 1.400482 27 C 7.279006 5.973963 4.410655 3.779733 2.421918 28 C 7.450540 6.309413 5.210179 4.270647 2.794868 29 C 6.490755 5.521082 4.950601 3.765181 2.421881 30 C 5.131195 4.136216 3.768391 2.486044 1.399935 31 C 8.828705 7.727474 6.621497 5.706019 4.230253 32 H 6.302773 7.324387 9.050047 9.460067 10.887569 33 H 5.009494 6.461468 8.796825 8.608600 9.784779 34 H 2.960626 3.076407 4.312606 4.685115 6.013800 35 H 4.893709 5.287744 6.708808 6.258217 6.923942 36 H 1.085133 2.128777 4.479197 3.910625 4.947735 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288629 4.840915 2.738266 2.738073 2.162428 39 H 8.220255 6.865737 5.072241 4.653622 3.404636 40 H 6.951539 6.156803 5.889980 4.632703 3.404676 41 H 4.481566 3.742412 4.034330 2.678142 2.147181 42 H 2.758271 4.153796 6.487364 6.216876 7.367793 43 H 3.078041 4.113087 6.091160 6.147145 7.433758 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918118 13.235188 13.610274 12.727631 11.354131 33 H 11.055610 12.180039 12.174881 11.039772 9.791904 34 H 6.984643 8.246238 8.652043 7.900014 6.573156 35 H 8.102860 8.923306 8.717257 7.641340 6.671255 36 H 6.251251 7.320116 7.320567 6.249434 4.962127 37 H 2.923499 4.253714 5.283553 5.303807 4.304205 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610085 9.730565 9.775276 8.706439 7.439666 43 H 8.502351 9.727591 10.008347 9.124610 7.809157 31 32 33 34 35 31 C 0.000000 32 H 15.019088 0.000000 33 H 13.463589 4.165985 0.000000 34 H 10.040025 5.510450 6.080545 0.000000 35 H 9.822139 7.950855 7.025840 4.190723 0.000000 36 H 8.638320 6.873441 4.873719 3.970080 5.143653 37 H 6.623476 9.745322 9.774925 5.015284 7.510453 38 H 4.583317 11.782591 11.261577 6.924078 8.543973 39 H 2.675138 14.051050 13.152254 9.050237 9.876205 40 H 2.676101 13.192903 11.226399 8.483373 7.734755 41 H 4.596810 10.721476 8.920125 6.136607 5.917621 42 H 11.083055 5.194895 2.573190 4.782277 6.256878 43 H 11.371409 4.811160 3.529794 4.757749 7.318233 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589663 2.280476 0.000000 39 H 8.309995 4.707679 2.454498 0.000000 40 H 6.579949 6.321475 4.956013 4.302101 0.000000 41 H 4.182922 4.775447 4.295504 4.955130 2.476303 42 H 2.492784 7.493911 8.823864 10.686083 8.984399 43 H 3.219974 6.969501 8.507366 10.579526 9.580679 41 42 43 41 H 0.000000 42 H 6.645255 0.000000 43 H 7.209439 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251304 0.0642733 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1516146481 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1174888486 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000003 0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3456 1172. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2253 2162. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001669 -0.000000389 0.000000156 2 9 -0.000000013 -0.000002562 -0.000000150 3 9 -0.000001316 0.000001084 -0.000000081 4 8 0.000001545 0.000000608 0.000000149 5 1 0.000001754 0.000000607 0.000000206 6 7 0.000000427 0.000001870 0.000000127 7 7 0.000001330 0.000001323 0.000000230 8 7 0.000000616 0.000001789 0.000000197 9 7 -0.000000116 0.000000082 0.000000076 10 7 -0.000001766 -0.000001440 -0.000000348 11 6 0.000001258 0.000001414 0.000000257 12 6 -0.000000026 0.000002094 0.000000105 13 6 0.000000345 0.000001904 0.000000189 14 6 0.000000529 0.000000855 0.000000108 15 6 0.000000047 0.000000106 0.000000059 16 6 0.000000061 -0.000000933 -0.000000100 17 6 -0.000000717 -0.000001590 -0.000000257 18 6 -0.000001330 -0.000001354 -0.000000221 19 6 -0.000001932 -0.000000788 -0.000000139 20 6 -0.000001435 0.000000423 -0.000000157 21 6 0.000000197 0.000000648 -0.000000017 22 6 0.000000453 0.000000115 0.000000031 23 6 0.000001503 -0.000000632 0.000000072 24 6 0.000000472 -0.000000493 0.000000043 25 6 0.000000039 -0.000000638 -0.000000051 26 6 0.000000615 -0.000000960 -0.000000091 27 6 0.000000112 -0.000001349 -0.000000096 28 6 -0.000000871 -0.000001119 -0.000000291 29 6 -0.000001416 -0.000000595 -0.000000328 30 6 -0.000000991 -0.000000612 -0.000000159 31 6 -0.000001492 -0.000001077 0.000000166 32 1 0.000001749 0.000001067 0.000000242 33 1 -0.000000659 0.000002519 0.000000133 34 1 0.000000897 -0.000001211 -0.000000003 35 1 -0.000001982 -0.000002110 -0.000000283 36 1 -0.000000513 0.000001142 0.000000062 37 1 0.000002028 -0.000001057 0.000000089 38 1 0.000001387 -0.000001059 0.000000074 39 1 0.000000544 -0.000001427 -0.000000014 40 1 -0.000002275 -0.000000582 -0.000000226 41 1 -0.000001433 -0.000000259 -0.000000139 42 1 -0.000000288 0.000002201 0.000000126 43 1 0.000000993 0.000002385 0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002562 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000056 Search for a local minimum. Step number 215 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -6.46D-11 DEPred=-3.57D-11 R= 1.81D+00 Trust test= 1.81D+00 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-5.69740098D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.60660 0.39340 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 -0.00000 0.00000 0.00000 2.55210 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 0.00000 -0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 -0.00000 0.00000 -0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 -0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 0.00000 -0.00000 0.00000 2.86817 R19 2.05287 0.00000 0.00000 -0.00000 0.00000 2.05287 R20 2.06538 0.00000 -0.00000 0.00000 0.00000 2.06538 R21 2.97083 0.00000 -0.00000 0.00000 0.00000 2.97083 R22 2.77605 0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 0.00000 0.00000 -0.00000 0.00000 2.79507 R24 2.77683 0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 0.00000 -0.00000 0.00000 0.00000 2.54456 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 -0.00000 0.00000 -0.00000 -0.00000 2.73732 R29 2.55281 -0.00000 -0.00000 0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 -0.00000 0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 -0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 -0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 -0.00000 -0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 -0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 -0.00000 0.00000 0.00000 2.71249 R45 2.61926 0.00000 -0.00000 0.00000 0.00000 2.61926 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 -0.00000 0.00000 0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86583 A3 1.79405 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D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 -0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.408103D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702912 5.253411 7.299994 2 9 0 -1.095086 8.018792 3.886721 3 9 0 3.921146 9.708277 4.018099 4 8 0 3.114596 5.637896 4.848968 5 1 0 3.291231 5.419320 3.912277 6 7 0 5.239001 7.464267 0.932056 7 7 0 4.373458 6.037476 2.444553 8 7 0 4.968079 7.082782 3.068133 9 7 0 2.058803 7.509269 8.470579 10 7 0 -0.511764 9.399519 15.388654 11 6 0 4.559865 6.315732 1.166675 12 6 0 5.473104 7.920330 2.151326 13 6 0 4.956319 7.167501 4.518542 14 6 0 3.554952 6.926141 5.049143 15 6 0 2.442648 8.032169 4.944392 16 6 0 1.083258 7.559966 4.602664 17 6 0 0.139090 8.436394 4.210807 18 6 0 0.379451 9.855994 4.369521 19 6 0 1.668212 10.259574 4.336148 20 6 0 2.682310 9.397534 4.456974 21 6 0 3.103897 7.548826 6.300880 22 6 0 2.323037 6.880675 7.361968 23 6 0 1.047603 5.474324 8.868868 24 6 0 1.335572 6.724868 9.341057 25 6 0 0.939873 7.282833 10.648883 26 6 0 0.403887 6.470877 11.656254 27 6 0 0.026672 7.010270 12.875419 28 6 0 0.187853 8.381333 13.106331 29 6 0 0.728831 9.202119 12.110837 30 6 0 1.100470 8.651708 10.894257 31 6 0 -0.199054 8.944605 14.368615 32 1 0 4.193044 5.666428 0.385198 33 1 0 5.989619 8.831709 2.412201 34 1 0 0.852066 6.506213 4.686100 35 1 0 -0.453307 10.488418 4.671926 36 1 0 3.744902 8.323834 6.708295 37 1 0 0.485893 4.683640 9.344130 38 1 0 0.287529 5.404398 11.498604 39 1 0 -0.386097 6.374517 13.650269 40 1 0 0.854264 10.263558 12.291983 41 1 0 1.519907 9.281018 10.118596 42 1 0 5.344817 8.140562 4.805494 43 1 0 5.602133 6.386920 4.928611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208316 0.000000 3 F 5.961311 5.294734 0.000000 4 O 2.854506 4.931126 4.231887 0.000000 5 H 3.745251 5.098793 4.336260 0.977940 0.000000 6 N 7.611993 7.011292 4.036829 4.815696 4.105769 7 N 5.596595 5.992532 4.019380 2.743285 1.925499 8 N 5.649474 6.189360 2.981900 2.948639 2.508288 9 N 2.566286 5.587341 5.303634 4.211033 5.163805 10 N 9.355289 11.599187 12.208012 11.763728 12.728394 11 C 6.848964 6.502118 4.477492 4.013421 3.154571 12 C 6.916327 6.794293 3.014991 4.248451 3.757203 13 C 4.688802 6.143565 2.788829 2.416778 2.489220 14 C 3.360715 4.916093 2.989553 1.376067 1.905918 15 C 3.717199 3.692480 2.419362 2.488607 2.934678 16 C 3.602743 2.338435 3.607016 2.807375 3.151848 17 C 4.703190 1.342615 3.994843 4.134305 4.373540 18 C 5.614534 2.404718 3.562151 5.050073 5.326501 19 C 5.817840 3.585932 2.341110 4.869797 5.122687 20 C 5.120131 4.061383 1.350514 3.804656 4.061240 21 C 2.868783 4.866260 3.246878 2.399962 3.205513 22 C 1.742523 5.005619 4.661625 2.913115 3.869539 23 C 1.714526 5.990594 7.050785 4.523142 5.441019 24 C 2.542846 6.110001 6.627202 4.952303 5.916140 25 C 3.989467 7.099967 7.664077 6.408920 7.374513 26 C 4.706027 8.062791 9.010732 7.374344 8.331369 27 C 6.081258 9.114392 10.044814 8.708766 9.670904 28 C 6.767042 9.315501 9.914344 9.180214 10.145694 29 C 6.299631 8.506646 8.714327 8.433879 9.385727 30 C 4.982980 7.370658 7.506937 7.048779 7.999738 31 C 8.198037 10.560781 11.166577 10.608407 11.573450 32 H 7.361097 6.764511 5.441364 4.592288 3.648920 33 H 7.420956 7.282039 2.761496 4.940044 4.601731 34 H 3.020909 2.591969 4.485387 2.428897 2.780228 35 H 6.241901 2.669734 4.491320 6.024022 6.347786 36 H 3.734612 5.610688 3.030661 3.326958 4.057061 37 H 2.446277 6.588327 8.087927 5.294069 6.157612 38 H 4.433332 8.166237 9.364000 7.229418 8.159338 39 H 6.778409 9.926387 11.065487 9.500545 10.452925 40 H 7.123323 8.915568 8.841451 9.050100 9.981228 41 H 4.919312 6.875148 6.569974 6.601844 7.521216 42 H 5.274622 6.506253 2.259327 3.352479 3.524232 43 H 4.702363 6.971462 3.832253 2.599081 2.703600 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181993 6.620936 6.150789 0.000000 10 N 15.678321 14.237925 13.681784 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811969 15.410901 12 C 1.322655 2.200077 1.340549 7.194400 14.602518 13 C 3.609829 2.432718 1.452929 4.912331 12.370981 14 C 4.480626 2.871161 2.438415 3.779514 11.382499 15 C 4.923510 3.735776 3.286258 3.585353 10.939873 16 C 5.545514 4.219104 4.204085 3.989364 11.057379 17 C 6.140386 5.177291 5.143648 4.763456 11.238126 18 C 6.414963 5.851383 5.517230 5.014580 11.064535 19 C 5.670284 5.359347 4.752788 4.980990 11.298225 20 C 4.764372 4.266124 3.537188 4.479211 11.388756 21 C 5.778416 4.332115 3.760722 2.408605 9.954181 22 C 7.084292 5.394088 5.047189 1.301525 8.877407 23 C 9.193512 7.256051 7.183717 2.306981 7.768294 24 C 9.300257 7.567234 7.257602 1.376982 6.865846 25 C 10.626955 8.980616 8.586865 2.459327 5.390087 26 C 11.805659 10.039959 9.744850 3.737048 4.831788 27 C 13.039111 11.342127 10.982059 4.876594 3.509242 28 C 13.212422 11.691299 11.193848 5.074559 2.595220 29 C 12.178954 10.804413 10.209472 4.229190 3.510289 30 C 10.852783 9.431021 8.869506 2.845660 4.833025 31 C 14.570689 13.097425 12.564496 6.476492 1.159833 32 H 2.150652 2.100278 3.131275 8.562969 16.160907 33 H 2.150385 3.228120 2.128975 7.341942 14.525107 34 H 5.852855 4.200530 4.460024 4.096903 11.170314 35 H 7.452147 6.933235 6.600147 5.442039 10.772065 36 H 6.027946 4.878731 4.035735 2.571398 9.727535 37 H 10.054199 8.034315 8.076758 3.349824 7.731178 38 H 11.849560 9.953464 9.787612 4.091067 5.633148 39 H 13.949273 12.179287 11.880675 5.839040 3.491191 40 H 12.494394 11.279023 10.588683 4.862113 3.493132 41 H 10.075950 8.806489 8.150531 2.479004 5.649358 42 H 3.933458 3.307650 2.068635 4.962788 12.160913 43 H 4.155117 2.793259 2.085097 5.134237 12.484710 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537229 0.000000 14 C 4.056600 3.614563 1.517768 0.000000 15 C 4.658316 4.122790 2.692125 1.572098 0.000000 16 C 5.043901 5.040801 3.893803 2.590434 1.479086 17 C 5.771240 5.741036 4.991040 3.827765 2.451107 18 C 6.345671 5.883238 5.310171 4.373754 2.813111 19 C 5.827616 4.972195 4.517281 3.896142 2.435374 20 C 4.883521 3.909818 3.185585 2.686997 1.469434 21 C 5.477264 4.792699 2.598770 1.469024 1.584592 22 C 6.610917 6.176941 3.886066 2.620848 2.680470 23 C 8.506922 8.407935 6.088533 4.794254 4.887763 24 C 8.796817 8.380963 6.046683 4.835978 4.718614 25 C 10.195681 9.652206 7.329817 6.190554 5.946517 26 C 11.283948 10.869293 8.494519 7.334193 7.186325 27 C 12.574852 12.062255 9.703789 8.585245 8.353586 28 C 12.881638 12.172040 9.897564 8.852865 8.474861 29 C 11.949173 11.105989 8.924924 7.939431 7.460824 30 C 10.585369 9.802739 7.597379 6.570191 6.130755 31 C 14.277588 13.508690 11.258770 10.247894 9.829909 32 H 1.080213 3.136532 4.463222 4.873030 5.426497 33 H 3.150503 1.079563 2.876451 4.063527 4.430831 34 H 5.115703 5.456996 4.160561 2.759299 2.219281 35 H 7.404727 6.933315 6.349493 5.375710 3.807092 36 H 5.950310 4.890345 2.756747 2.177708 2.211852 37 H 9.280720 9.331928 7.031399 5.735404 5.865086 38 H 11.217492 10.981425 8.580640 7.388322 7.382913 39 H 13.427811 12.997903 10.609367 9.477105 9.302790 40 H 12.372925 11.386717 9.318733 8.419667 7.841502 41 H 9.908135 8.997590 6.901918 5.948630 5.402172 42 H 4.145739 2.666377 1.086333 2.176649 2.907512 43 H 3.904299 3.175108 1.092950 2.120433 3.562224 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448526 0.000000 19 C 2.775083 2.382837 1.350887 0.000000 20 C 2.440256 2.729900 2.349679 1.336453 0.000000 21 C 2.639516 3.734469 4.059036 3.642735 2.644891 22 C 3.100363 4.137597 4.645943 4.582722 3.860395 23 C 4.748859 5.594353 6.315819 6.620372 6.126063 24 C 4.818031 5.538985 5.952670 6.136278 5.728099 25 C 6.054266 6.589445 6.809230 7.017271 6.771100 26 C 7.169435 7.705067 8.034680 8.338867 8.098529 27 C 8.358051 8.781911 8.976240 9.282875 9.144488 28 C 8.590038 8.895828 8.862459 9.090399 9.059049 29 C 7.693826 7.958932 7.776734 7.902306 7.901639 30 C 6.385635 6.755672 6.674005 6.776161 6.670613 31 C 9.946625 10.176133 10.057195 10.289132 10.331895 32 H 5.571650 6.224352 6.926095 6.563672 5.725629 33 H 5.521580 6.133510 6.029448 4.941146 3.929319 34 H 1.082038 2.111833 3.397737 3.856979 3.429581 35 H 3.307818 2.185032 1.088529 2.160084 3.326909 36 H 3.478725 4.387710 4.375345 3.699570 2.711160 37 H 5.577778 6.368238 7.177138 7.587412 7.136480 38 H 7.268675 7.894746 8.405294 8.762408 8.441840 39 H 9.242481 9.676291 9.941782 10.298869 10.152361 40 H 8.153985 8.315972 7.947135 7.997364 8.091917 41 H 5.794669 6.125521 5.889235 5.866538 5.780893 42 H 4.305708 5.247930 5.271398 4.269417 2.964859 43 H 4.680012 5.878812 6.294717 5.551954 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093608 4.721436 3.029358 2.508522 1.400482 27 C 7.279005 5.973962 4.410655 3.779733 2.421918 28 C 7.450540 6.309413 5.210179 4.270647 2.794868 29 C 6.490757 5.521083 4.950600 3.765181 2.421881 30 C 5.131196 4.136217 3.768390 2.486044 1.399935 31 C 8.828706 7.727474 6.621497 5.706019 4.230254 32 H 6.302774 7.324388 9.050048 9.460067 10.887568 33 H 5.009492 6.461467 8.796823 8.608599 9.784779 34 H 2.960624 3.076402 4.312606 4.685106 6.013787 35 H 4.893710 5.287743 6.708814 6.258209 6.923926 36 H 1.085133 2.128778 4.479196 3.910626 4.947738 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288627 4.840913 2.738268 2.738072 2.162428 39 H 8.220254 6.865736 5.072242 4.653622 3.404636 40 H 6.951541 6.156803 5.889979 4.632703 3.404676 41 H 4.481569 3.742413 4.034328 2.678142 2.147181 42 H 2.758270 4.153797 6.487363 6.216878 7.367797 43 H 3.078040 4.113087 6.091157 6.147148 7.433764 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918119 13.235188 13.610272 12.727628 11.354128 33 H 11.055607 12.180037 12.174882 11.039775 9.791907 34 H 6.984637 8.246229 8.652025 7.899989 6.573132 35 H 8.102855 8.923295 8.717229 7.641297 6.671217 36 H 6.251250 7.320116 7.320572 6.249442 4.962136 37 H 2.923501 4.253715 5.283552 5.303805 4.304203 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145007 1.083332 42 H 8.610084 9.730566 9.775283 8.706450 7.439676 43 H 8.502352 9.727594 10.008357 9.124625 7.809171 31 32 33 34 35 31 C 0.000000 32 H 15.019086 0.000000 33 H 13.463591 4.165985 0.000000 34 H 10.040006 5.510457 6.080543 0.000000 35 H 9.822107 7.950862 7.025834 4.190723 0.000000 36 H 8.638325 6.873442 4.873717 3.970078 5.143656 37 H 6.623476 9.745323 9.774923 5.015287 7.510463 38 H 4.583317 11.782593 11.261572 6.924081 8.543982 39 H 2.675138 14.051051 13.152252 9.050233 9.876201 40 H 2.676101 13.192899 11.226404 8.483342 7.734699 41 H 4.596811 10.721472 8.920130 6.136576 5.917568 42 H 11.083063 5.194895 2.573190 4.782276 6.256877 43 H 11.371420 4.811159 3.529796 4.757749 7.318233 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589657 2.280481 0.000000 39 H 8.309993 4.707681 2.454499 0.000000 40 H 6.579961 6.321472 4.956013 4.302101 0.000000 41 H 4.182936 4.775444 4.295504 4.955130 2.476303 42 H 2.492784 7.493909 8.823858 10.686081 8.984414 43 H 3.219971 6.969496 8.507359 10.579525 9.580700 41 42 43 41 H 0.000000 42 H 6.645271 0.000000 43 H 7.209459 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251307 0.0642734 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1517209530 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1175951507 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000005 0.000007 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2861 1721. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3321 2715. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001673 -0.000000214 0.000000085 2 9 -0.000000232 -0.000002615 -0.000000259 3 9 -0.000001432 0.000001117 0.000000009 4 8 0.000001534 0.000000552 0.000000235 5 1 0.000001743 0.000000624 0.000000179 6 7 0.000000416 0.000001835 0.000000212 7 7 0.000001393 0.000001328 0.000000202 8 7 0.000000541 0.000001840 0.000000173 9 7 0.000000108 -0.000000048 -0.000000068 10 7 -0.000001747 -0.000001398 -0.000000198 11 6 0.000001225 0.000001358 0.000000176 12 6 0.000000025 0.000002139 0.000000170 13 6 0.000000436 0.000001891 0.000000193 14 6 0.000000580 0.000000966 0.000000136 15 6 -0.000000352 0.000000063 -0.000000022 16 6 0.000000153 -0.000000924 -0.000000014 17 6 -0.000000306 -0.000001738 -0.000000104 18 6 -0.000001588 -0.000001480 -0.000000302 19 6 -0.000001810 -0.000000490 -0.000000239 20 6 -0.000001098 0.000000114 -0.000000048 21 6 -0.000000027 0.000000661 0.000000073 22 6 0.000000569 0.000000183 0.000000065 23 6 0.000001380 -0.000000723 0.000000075 24 6 0.000000524 -0.000000431 0.000000014 25 6 0.000000015 -0.000000658 -0.000000045 26 6 0.000000470 -0.000000963 0.000000014 27 6 0.000000058 -0.000001051 -0.000000081 28 6 -0.000000902 -0.000001004 -0.000000087 29 6 -0.000001406 -0.000000810 -0.000000046 30 6 -0.000000946 -0.000000468 -0.000000078 31 6 -0.000001331 -0.000001350 -0.000000461 32 1 0.000001766 0.000001053 0.000000230 33 1 -0.000000678 0.000002510 0.000000117 34 1 0.000000925 -0.000001053 -0.000000004 35 1 -0.000002031 -0.000002033 -0.000000354 36 1 -0.000000557 0.000001132 0.000000013 37 1 0.000001965 -0.000001087 0.000000109 38 1 0.000001272 -0.000001085 0.000000002 39 1 0.000000481 -0.000001417 -0.000000103 40 1 -0.000002157 -0.000000640 -0.000000227 41 1 -0.000001345 -0.000000271 -0.000000126 42 1 -0.000000300 0.000002191 0.000000129 43 1 0.000000997 0.000002397 0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002615 RMS 0.000001003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000503 RMS 0.000000113 Search for a local minimum. Step number 216 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= -2.41D-11 DEPred=-1.41D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-3.92507270D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.26053 0.73947 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 -0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 -0.00000 -0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 -0.00000 0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 0.00000 2.49640 R11 2.53327 0.00000 -0.00000 0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 -0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 -0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97083 -0.00000 -0.00000 -0.00000 -0.00000 2.97083 R22 2.77605 -0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79507 -0.00000 -0.00000 0.00000 0.00000 2.79507 R24 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 -0.00000 -0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 -0.00000 -0.00000 0.00000 0.00000 2.04476 R28 2.73732 -0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 0.00000 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-0.00183 D109 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.778288D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702898 5.253418 7.299987 2 9 0 -1.095092 8.018776 3.886716 3 9 0 3.921131 9.708278 4.018083 4 8 0 3.114601 5.637897 4.848971 5 1 0 3.291236 5.419320 3.912280 6 7 0 5.239018 7.464264 0.932060 7 7 0 4.373466 6.037479 2.444557 8 7 0 4.968085 7.082786 3.068137 9 7 0 2.058801 7.509271 8.470579 10 7 0 -0.511746 9.399515 15.388663 11 6 0 4.559880 6.315731 1.166679 12 6 0 5.473115 7.920331 2.151330 13 6 0 4.956318 7.167510 4.518546 14 6 0 3.554951 6.926145 5.049143 15 6 0 2.442642 8.032166 4.944385 16 6 0 1.083254 7.559958 4.602655 17 6 0 0.139082 8.436383 4.210802 18 6 0 0.379438 9.855984 4.369520 19 6 0 1.668197 10.259567 4.336145 20 6 0 2.682299 9.397532 4.456965 21 6 0 3.103889 7.548831 6.300877 22 6 0 2.323031 6.880679 7.361966 23 6 0 1.047591 5.474331 8.868862 24 6 0 1.335567 6.724871 9.341056 25 6 0 0.939873 7.282835 10.648884 26 6 0 0.403871 6.470881 11.656248 27 6 0 0.026661 7.010273 12.875415 28 6 0 0.187863 8.381332 13.106336 29 6 0 0.728857 9.202115 12.110849 30 6 0 1.100491 8.651706 10.894266 31 6 0 -0.199039 8.944603 14.368622 32 1 0 4.193062 5.666424 0.385202 33 1 0 5.989629 8.831711 2.412205 34 1 0 0.852068 6.506203 4.686087 35 1 0 -0.453322 10.488403 4.671930 36 1 0 3.744890 8.323843 6.708292 37 1 0 0.485878 4.683647 9.344123 38 1 0 0.287496 5.404405 11.498591 39 1 0 -0.386121 6.374521 13.650260 40 1 0 0.854307 10.263551 12.292001 41 1 0 1.519940 9.281013 10.118610 42 1 0 5.344811 8.140573 4.805496 43 1 0 5.602135 6.386933 4.928620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208299 0.000000 3 F 5.961312 5.294731 0.000000 4 O 2.854507 4.931130 4.231887 0.000000 5 H 3.745251 5.098795 4.336257 0.977940 0.000000 6 N 7.611995 7.011307 4.036825 4.815698 4.105771 7 N 5.596596 5.992537 4.019373 2.743285 1.925501 8 N 5.649477 6.189367 2.981898 2.948640 2.508290 9 N 2.566286 5.587347 5.303643 4.211033 5.163805 10 N 9.355290 11.599204 12.208023 11.763727 12.728393 11 C 6.848965 6.502128 4.477486 4.013423 3.154573 12 C 6.916331 6.794307 3.014992 4.248454 3.757206 13 C 4.688806 6.143568 2.788831 2.416778 2.489221 14 C 3.360717 4.916094 2.989555 1.376067 1.905918 15 C 3.717193 3.692480 2.419363 2.488606 2.934675 16 C 3.602733 2.338435 3.607015 2.807376 3.151846 17 C 4.703174 1.342615 3.994841 4.134307 4.373541 18 C 5.614516 2.404718 3.562151 5.050074 5.326502 19 C 5.817826 3.585931 2.341110 4.869796 5.122686 20 C 5.120125 4.061383 1.350514 3.804656 4.061238 21 C 2.868783 4.866258 3.246883 2.399962 3.205513 22 C 1.742523 5.005616 4.661630 2.913114 3.869538 23 C 1.714526 5.990583 7.050788 4.523142 5.441018 24 C 2.542846 6.110002 6.627209 4.952303 5.916140 25 C 3.989467 7.099973 7.664085 6.408920 7.374512 26 C 4.706027 8.062785 9.010740 7.374343 8.331368 27 C 6.081258 9.114391 10.044823 8.708765 9.670903 28 C 6.767042 9.315515 9.914355 9.180213 10.145694 29 C 6.299631 8.506671 8.714338 8.433878 9.385727 30 C 4.982980 7.370682 7.506947 7.048778 7.999738 31 C 8.198037 10.560797 11.166588 10.608406 11.573450 32 H 7.361097 6.764521 5.441356 4.592290 3.648922 33 H 7.420960 7.282055 2.761503 4.940047 4.601734 34 H 3.020903 2.591969 4.485384 2.428898 2.780223 35 H 6.241878 2.669735 4.491320 6.024021 6.347787 36 H 3.734614 5.610685 3.030668 3.326958 4.057061 37 H 2.446277 6.588312 8.087929 5.294070 6.157611 38 H 4.433332 8.166219 9.364007 7.229418 8.159338 39 H 6.778409 9.926379 11.065496 9.500545 10.452924 40 H 7.123323 8.915604 8.841463 9.050099 9.981229 41 H 4.919312 6.875184 6.569985 6.601843 7.521217 42 H 5.274626 6.506254 2.259332 3.352479 3.524234 43 H 4.702370 6.971465 3.832256 2.599081 2.703604 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181996 6.620935 6.150788 0.000000 10 N 15.678324 14.237923 13.681781 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811970 15.410903 12 C 1.322655 2.200077 1.340549 7.194401 14.602518 13 C 3.609829 2.432718 1.452929 4.912328 12.370974 14 C 4.480627 2.871160 2.438415 3.779514 11.382498 15 C 4.923513 3.735773 3.286257 3.585358 10.939881 16 C 5.545520 4.219103 4.204087 3.989373 11.057394 17 C 6.140399 5.177294 5.143654 4.763460 11.238139 18 C 6.414980 5.851387 5.517237 5.014579 11.064541 19 C 5.670297 5.359349 4.752793 4.980988 11.298230 20 C 4.764377 4.266121 3.537189 4.479215 11.388764 21 C 5.778418 4.332115 3.760722 2.408605 9.954180 22 C 7.084295 5.394088 5.047189 1.301525 8.877407 23 C 9.193515 7.256051 7.183719 2.306981 7.768295 24 C 9.300260 7.567234 7.257602 1.376982 6.865846 25 C 10.626957 8.980616 8.586864 2.459327 5.390087 26 C 11.805662 10.039959 9.744851 3.737049 4.831788 27 C 13.039114 11.342127 10.982059 4.876595 3.509242 28 C 13.212425 11.691298 11.193845 5.074559 2.595220 29 C 12.178957 10.804411 10.209468 4.229189 3.510289 30 C 10.852786 9.431019 8.869503 2.845659 4.833025 31 C 14.570692 13.097424 12.564493 6.476491 1.159833 32 H 2.150652 2.100278 3.131275 8.562971 16.160910 33 H 2.150385 3.228120 2.128975 7.341944 14.525107 34 H 5.852857 4.200525 4.460023 4.096917 11.170334 35 H 7.452166 6.933239 6.600154 5.442033 10.772068 36 H 6.027948 4.878730 4.035735 2.571395 9.727530 37 H 10.054202 8.034315 8.076760 3.349824 7.731179 38 H 11.849563 9.953465 9.787616 4.091068 5.633148 39 H 13.949277 12.179287 11.880676 5.839041 3.491191 40 H 12.494397 11.279021 10.588678 4.862112 3.493132 41 H 10.075952 8.806487 8.150526 2.479002 5.649358 42 H 3.933458 3.307650 2.068635 4.962785 12.160905 43 H 4.155116 2.793262 2.085097 5.134231 12.484698 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537229 0.000000 14 C 4.056601 3.614565 1.517768 0.000000 15 C 4.658316 4.122794 2.692125 1.572096 0.000000 16 C 5.043903 5.040808 3.893804 2.590435 1.479086 17 C 5.771248 5.741049 4.991043 3.827766 2.451107 18 C 6.345682 5.883253 5.310173 4.373754 2.813111 19 C 5.827623 4.972207 4.517281 3.896140 2.435372 20 C 4.883522 3.909825 3.185585 2.686996 1.469434 21 C 5.477265 4.792701 2.598769 1.469025 1.584592 22 C 6.610918 6.176943 3.886066 2.620848 2.680471 23 C 8.506924 8.407938 6.088535 4.794255 4.887762 24 C 8.796818 8.380965 6.046682 4.835979 4.718617 25 C 10.195683 9.652207 7.329814 6.190554 5.946522 26 C 11.283950 10.869296 8.494519 7.334195 7.186328 27 C 12.574854 12.062258 9.703788 8.585246 8.353590 28 C 12.881640 12.172040 9.897558 8.852865 8.474868 29 C 11.949175 11.105988 8.924915 7.939429 7.460834 30 C 10.585371 9.802738 7.597370 6.570190 6.130765 31 C 14.277590 13.508690 11.258764 10.247893 9.829917 32 H 1.080213 3.136533 4.463222 4.873030 5.426496 33 H 3.150503 1.079563 2.876451 4.063530 4.430838 34 H 5.115700 5.456998 4.160561 2.759300 2.219281 35 H 7.404740 6.933331 6.349493 5.375707 3.807091 36 H 5.950311 4.890347 2.756747 2.177709 2.211853 37 H 9.280721 9.331931 7.031401 5.735405 5.865084 38 H 11.217494 10.981430 8.580644 7.388324 7.382912 39 H 13.427813 12.997906 10.609367 9.477107 9.302792 40 H 12.372927 11.386715 9.318721 8.419665 7.841514 41 H 9.908138 8.997588 6.901906 5.948628 5.402185 42 H 4.145739 2.666377 1.086333 2.176648 2.907511 43 H 3.904301 3.175106 1.092950 2.120433 3.562223 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448526 0.000000 19 C 2.775082 2.382836 1.350887 0.000000 20 C 2.440255 2.729900 2.349679 1.336452 0.000000 21 C 2.639516 3.734467 4.059030 3.642729 2.644890 22 C 3.100365 4.137593 4.645936 4.582716 3.860395 23 C 4.748856 5.594342 6.315805 6.620360 6.126060 24 C 4.818036 5.538985 5.952664 6.136273 5.728101 25 C 6.054274 6.589449 6.809228 7.017269 6.771104 26 C 7.169437 7.705062 8.034670 8.338859 8.098530 27 C 8.358056 8.781910 8.976233 9.282871 9.144491 28 C 8.590051 8.895838 8.862463 9.090402 9.059056 29 C 7.693845 7.958952 7.776748 7.902315 7.901649 30 C 6.385654 6.755691 6.674017 6.776169 6.670623 31 C 9.946639 10.176145 10.057201 10.289136 10.331902 32 H 5.571650 6.224359 6.926105 6.563677 5.725629 33 H 5.521589 6.133526 6.029466 4.941163 3.929330 34 H 1.082038 2.111833 3.397738 3.856977 3.429581 35 H 3.307818 2.185033 1.088529 2.160084 3.326910 36 H 3.478726 4.387707 4.375337 3.699563 2.711159 37 H 5.577772 6.368224 7.177121 7.587398 7.136476 38 H 7.268670 7.894731 8.405275 8.762395 8.441838 39 H 9.242482 9.676284 9.941770 10.298861 10.152362 40 H 8.154009 8.316000 7.947157 7.997380 8.091930 41 H 5.794695 6.125550 5.889259 5.866554 5.780906 42 H 4.305708 5.247931 5.271398 4.269416 2.964859 43 H 4.680013 5.878814 6.294717 5.551954 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093609 4.721437 3.029357 2.508522 1.400482 27 C 7.279006 5.973963 4.410655 3.779733 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490755 5.521082 4.950601 3.765181 2.421881 30 C 5.131194 4.136216 3.768391 2.486044 1.399935 31 C 8.828705 7.727474 6.621498 5.706019 4.230254 32 H 6.302774 7.324388 9.050049 9.460069 10.887570 33 H 5.009496 6.461470 8.796827 8.608602 9.784781 34 H 2.960628 3.076409 4.312609 4.685117 6.013802 35 H 4.893700 5.287731 6.708793 6.258197 6.923918 36 H 1.085133 2.128777 4.479197 3.910625 4.947735 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288629 4.840915 2.738267 2.738073 2.162428 39 H 8.220255 6.865737 5.072241 4.653622 3.404636 40 H 6.951539 6.156802 5.889980 4.632703 3.404676 41 H 4.481566 3.742412 4.034330 2.678142 2.147181 42 H 2.758270 4.153796 6.487364 6.216876 7.367793 43 H 3.078040 4.113086 6.091159 6.147144 7.433757 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399684 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918120 13.235190 13.610275 12.727632 11.354132 33 H 11.055611 12.180040 12.174883 11.039774 9.791906 34 H 6.984645 8.246240 8.652044 7.900013 6.573156 35 H 8.102837 8.923280 8.717228 7.641309 6.671226 36 H 6.251251 7.320115 7.320567 6.249434 4.962128 37 H 2.923499 4.253714 5.283553 5.303807 4.304205 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610085 9.730565 9.775276 8.706439 7.439666 43 H 8.502351 9.727590 10.008347 9.124609 7.809156 31 32 33 34 35 31 C 0.000000 32 H 15.019090 0.000000 33 H 13.463591 4.165985 0.000000 34 H 10.040025 5.510453 6.080548 0.000000 35 H 9.822109 7.950875 7.025853 4.190723 0.000000 36 H 8.638320 6.873442 4.873721 3.970082 5.143644 37 H 6.623477 9.745324 9.774927 5.015287 7.510438 38 H 4.583317 11.782594 11.261579 6.924081 8.543953 39 H 2.675138 14.051052 13.152256 9.050239 9.876180 40 H 2.676101 13.192904 11.226401 8.483371 7.734722 41 H 4.596811 10.721477 8.920127 6.136606 5.917591 42 H 11.083056 5.194895 2.573189 4.782276 6.256875 43 H 11.371409 4.811160 3.529793 4.757750 7.318231 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589662 2.280477 0.000000 39 H 8.309995 4.707679 2.454499 0.000000 40 H 6.579950 6.321475 4.956013 4.302101 0.000000 41 H 4.182922 4.775447 4.295504 4.955130 2.476303 42 H 2.492784 7.493911 8.823864 10.686083 8.984399 43 H 3.219971 6.969500 8.507365 10.579525 9.580679 41 42 43 41 H 0.000000 42 H 6.645255 0.000000 43 H 7.209439 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251304 0.0642733 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1515713055 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1174455065 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000004 -0.000008 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2289 1645. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2487 1681. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001730 -0.000000348 0.000000124 2 9 -0.000000226 -0.000002620 -0.000000235 3 9 -0.000001346 0.000001126 0.000000008 4 8 0.000001548 0.000000566 0.000000125 5 1 0.000001754 0.000000620 0.000000231 6 7 0.000000357 0.000001961 0.000000121 7 7 0.000001422 0.000001291 0.000000248 8 7 0.000000619 0.000001798 0.000000136 9 7 -0.000000113 0.000000019 -0.000000081 10 7 -0.000001757 -0.000001420 -0.000000280 11 6 0.000001217 0.000001369 0.000000276 12 6 -0.000000013 0.000002089 0.000000192 13 6 0.000000460 0.000001927 0.000000123 14 6 0.000000563 0.000000793 0.000000159 15 6 -0.000000362 0.000000196 -0.000000099 16 6 0.000000187 -0.000000956 0.000000043 17 6 -0.000000357 -0.000001643 -0.000000106 18 6 -0.000001617 -0.000001648 -0.000000291 19 6 -0.000001739 -0.000000269 -0.000000277 20 6 -0.000001229 0.000000015 0.000000006 21 6 0.000000092 0.000000612 0.000000048 22 6 0.000000466 0.000000175 0.000000138 23 6 0.000001500 -0.000000702 0.000000084 24 6 0.000000538 -0.000000386 -0.000000024 25 6 0.000000019 -0.000000644 -0.000000022 26 6 0.000000629 -0.000000970 -0.000000052 27 6 0.000000149 -0.000001191 -0.000000037 28 6 -0.000000889 -0.000001084 -0.000000224 29 6 -0.000001507 -0.000000666 -0.000000190 30 6 -0.000001024 -0.000000573 -0.000000158 31 6 -0.000001432 -0.000001198 -0.000000119 32 1 0.000001738 0.000001068 0.000000222 33 1 -0.000000691 0.000002508 0.000000118 34 1 0.000000916 -0.000001027 0.000000029 35 1 -0.000002026 -0.000002035 -0.000000398 36 1 -0.000000523 0.000001146 0.000000031 37 1 0.000002016 -0.000001090 0.000000107 38 1 0.000001401 -0.000001083 0.000000066 39 1 0.000000577 -0.000001432 -0.000000026 40 1 -0.000002292 -0.000000606 -0.000000251 41 1 -0.000001448 -0.000000253 -0.000000164 42 1 -0.000000300 0.000002194 0.000000136 43 1 0.000000988 0.000002374 0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002620 RMS 0.000001014 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 0.000000084 Search for a local minimum. Step number 217 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= 8.05D-11 DEPred=-3.78D-11 R=-2.13D+00 Trust test=-2.13D+00 RLast= 5.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-1.61753893D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.63333 0.36667 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 -0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60039 0.00000 -0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 0.00000 0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 -0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 0.00000 -0.00000 0.00000 2.86817 R19 2.05287 -0.00000 -0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97083 -0.00000 0.00000 0.00001 0.00001 2.97084 R22 2.77605 0.00000 -0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 -0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 -0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54456 0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 -0.00000 -0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 0.00000 -0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 0.00000 0.00000 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0.00882 -0.00000 0.00000 -0.00000 -0.00000 0.00882 D92 -3.12035 0.00000 0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 -0.00000 -0.00000 0.00000 0.00000 3.13435 D94 -0.00620 0.00000 -0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 -0.00000 -0.00000 0.00000 0.00000 -0.00685 D96 3.13579 0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12459 -0.00000 -0.00000 0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 -0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 -0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 -0.00000 0.00000 0.00000 3.13403 D104 -0.00419 -0.00000 -0.00000 0.00000 0.00000 -0.00419 D105 0.00326 -0.00000 -0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 -0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 -0.00000 0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 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 0.000026 0.000004 NO Predicted change in Energy=-2.098486D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702891 5.253421 7.299992 2 9 0 -1.095071 8.018760 3.886643 3 9 0 3.921153 9.708283 4.018135 4 8 0 3.114597 5.637899 4.848979 5 1 0 3.291236 5.419320 3.912289 6 7 0 5.238994 7.464280 0.932070 7 7 0 4.373463 6.037481 2.444566 8 7 0 4.968079 7.082789 3.068146 9 7 0 2.058793 7.509274 8.470584 10 7 0 -0.511720 9.399505 15.388684 11 6 0 4.559865 6.315741 1.166688 12 6 0 5.473097 7.920341 2.151340 13 6 0 4.956316 7.167506 4.518556 14 6 0 3.554949 6.926146 5.049152 15 6 0 2.442639 8.032171 4.944389 16 6 0 1.083258 7.559958 4.602644 17 6 0 0.139096 8.436375 4.210749 18 6 0 0.379446 9.855977 4.369444 19 6 0 1.668205 10.259569 4.336100 20 6 0 2.682303 9.397533 4.456967 21 6 0 3.103881 7.548834 6.300882 22 6 0 2.323022 6.880682 7.361971 23 6 0 1.047586 5.474332 8.868868 24 6 0 1.335562 6.724873 9.341062 25 6 0 0.939871 7.282834 10.648892 26 6 0 0.403870 6.470879 11.656255 27 6 0 0.026666 7.010269 12.875425 28 6 0 0.187873 8.381327 13.106350 29 6 0 0.728867 9.202111 12.110864 30 6 0 1.100495 8.651704 10.894278 31 6 0 -0.199021 8.944594 14.368640 32 1 0 4.193046 5.666436 0.385210 33 1 0 5.989607 8.831723 2.412216 34 1 0 0.852068 6.506205 4.686093 35 1 0 -0.453326 10.488402 4.671811 36 1 0 3.744881 8.323847 6.708298 37 1 0 0.485876 4.683647 9.344130 38 1 0 0.287490 5.404405 11.498596 39 1 0 -0.386115 6.374516 13.650270 40 1 0 0.854321 10.263545 12.292019 41 1 0 1.519944 9.281012 10.118622 42 1 0 5.344815 8.140566 4.805510 43 1 0 5.602129 6.386924 4.928625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208324 0.000000 3 F 5.961298 5.294741 0.000000 4 O 2.854505 4.931115 4.231886 0.000000 5 H 3.745249 5.098768 4.336266 0.977940 0.000000 6 N 7.611987 7.011229 4.036837 4.815694 4.105768 7 N 5.596594 5.992488 4.019389 2.743285 1.925500 8 N 5.649474 6.189327 2.981904 2.948638 2.508288 9 N 2.566286 5.587392 5.303615 4.211031 5.163804 10 N 9.355290 11.599297 12.207993 11.763725 12.728392 11 C 6.848959 6.502056 4.477504 4.013420 3.154571 12 C 6.916324 6.794247 3.014994 4.248450 3.757202 13 C 4.688805 6.143552 2.788822 2.416777 2.489218 14 C 3.360715 4.916088 2.989547 1.376066 1.905918 15 C 3.717195 3.692478 2.419360 2.488608 2.934678 16 C 3.602741 2.338434 3.607021 2.807370 3.151838 17 C 4.703198 1.342615 3.994848 4.134297 4.373521 18 C 5.614548 2.404717 3.562152 5.050068 5.326485 19 C 5.817850 3.585935 2.341109 4.869797 5.122680 20 C 5.120127 4.061384 1.350515 3.804655 4.061237 21 C 2.868783 4.866270 3.246859 2.399960 3.205512 22 C 1.742523 5.005645 4.661608 2.913113 3.869537 23 C 1.714526 5.990631 7.050769 4.523140 5.441017 24 C 2.542846 6.110058 6.627184 4.952301 5.916139 25 C 3.989468 7.100042 7.664058 6.408918 7.374511 26 C 4.706027 8.062856 9.010713 7.374341 8.331367 27 C 6.081259 9.114470 10.044795 8.708763 9.670902 28 C 6.767043 9.315600 9.914325 9.180211 10.145693 29 C 6.299632 8.506755 8.714308 8.433877 9.385726 30 C 4.982981 7.370758 7.506918 7.048777 7.999738 31 C 8.198038 10.560887 11.166558 10.608404 11.573449 32 H 7.361091 6.764439 5.441378 4.592287 3.648920 33 H 7.420953 7.281999 2.761491 4.940042 4.601730 34 H 3.020899 2.591967 4.485393 2.428894 2.780222 35 H 6.241925 2.669730 4.491319 6.024022 6.347772 36 H 3.734614 5.610700 3.030629 3.326957 4.057060 37 H 2.446276 6.588364 8.087912 5.294067 6.157609 38 H 4.433332 8.166282 9.363983 7.229416 8.159335 39 H 6.778409 9.926458 11.065468 9.500542 10.452922 40 H 7.123324 8.915690 8.841433 9.050099 9.981229 41 H 4.919313 6.875257 6.569956 6.601843 7.521217 42 H 5.274624 6.506250 2.259316 3.352478 3.524232 43 H 4.702369 6.971449 3.832245 2.599077 2.703594 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181986 6.620934 6.150786 0.000000 10 N 15.678313 14.237922 13.681777 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811964 15.410897 12 C 1.322655 2.200078 1.340549 7.194393 14.602508 13 C 3.609829 2.432717 1.452929 4.912328 12.370971 14 C 4.480621 2.871160 2.438413 3.779512 11.382496 15 C 4.923496 3.735771 3.286254 3.585360 10.939887 16 C 5.545485 4.219085 4.204070 3.989386 11.057420 17 C 6.140331 5.177254 5.143619 4.763502 11.238212 18 C 6.414902 5.851345 5.517201 5.014636 11.064637 19 C 5.670237 5.359323 4.752768 4.981028 11.298292 20 C 4.764351 4.266114 3.537179 4.479220 11.388776 21 C 5.778409 4.332113 3.760720 2.408605 9.954180 22 C 7.084286 5.394086 5.047187 1.301525 8.877407 23 C 9.193506 7.256049 7.183716 2.306980 7.768295 24 C 9.300250 7.567232 7.257599 1.376982 6.865846 25 C 10.626948 8.980614 8.586861 2.459327 5.390087 26 C 11.805652 10.039957 9.744848 3.737050 4.831788 27 C 13.039104 11.342125 10.982055 4.876595 3.509241 28 C 13.212415 11.691297 11.193842 5.074559 2.595220 29 C 12.178946 10.804410 10.209465 4.229189 3.510289 30 C 10.852775 9.431019 8.869500 2.845659 4.833025 31 C 14.570682 13.097422 12.564490 6.476491 1.159833 32 H 2.150652 2.100278 3.131274 8.562964 16.160905 33 H 2.150385 3.228120 2.128975 7.341934 14.525094 34 H 5.852839 4.200520 4.460017 4.096914 11.170342 35 H 7.452079 6.933196 6.600119 5.442116 10.772208 36 H 6.027939 4.878729 4.035733 2.571395 9.727527 37 H 10.054193 8.034313 8.076756 3.349824 7.731180 38 H 11.849555 9.953462 9.787612 4.091069 5.633147 39 H 13.949267 12.179285 11.880673 5.839041 3.491191 40 H 12.494386 11.279021 10.588675 4.862111 3.493132 41 H 10.075942 8.806487 8.150523 2.479001 5.649358 42 H 3.933459 3.307650 2.068636 4.962785 12.160901 43 H 4.155119 2.793256 2.085096 5.134235 12.484696 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056597 3.614559 1.517768 0.000000 15 C 4.658305 4.122779 2.692128 1.572101 0.000000 16 C 5.043874 5.040779 3.893799 2.590433 1.479084 17 C 5.771187 5.740995 4.991031 3.827762 2.451106 18 C 6.345615 5.883193 5.310165 4.373756 2.813112 19 C 5.827576 4.972159 4.517280 3.896146 2.435378 20 C 4.883505 3.909801 3.185585 2.686997 1.469433 21 C 5.477258 4.792693 2.598772 1.469024 1.584592 22 C 6.610912 6.176936 3.886067 2.620847 2.680473 23 C 8.506918 8.407930 6.088533 4.794253 4.887765 24 C 8.796812 8.380957 6.046681 4.835977 4.718620 25 C 10.195677 9.652199 7.329813 6.190553 5.946526 26 C 11.283944 10.869288 8.494517 7.334192 7.186331 27 C 12.574848 12.062249 9.703785 8.585243 8.353595 28 C 12.881634 12.172031 9.897556 8.852863 8.474873 29 C 11.949170 11.105979 8.924914 7.939428 7.460840 30 C 10.585366 9.802729 7.597370 6.570189 6.130770 31 C 14.277584 13.508680 11.258761 10.247891 9.829923 32 H 1.080213 3.136532 4.463221 4.873027 5.426485 33 H 3.150503 1.079563 2.876452 4.063523 4.430820 34 H 5.115687 5.456983 4.160558 2.759298 2.219280 35 H 7.404666 6.933268 6.349493 5.375716 3.807096 36 H 5.950305 4.890339 2.756750 2.177707 2.211851 37 H 9.280715 9.331923 7.031398 5.735402 5.865088 38 H 11.217488 10.981423 8.580642 7.388322 7.382915 39 H 13.427807 12.997897 10.609364 9.477104 9.302796 40 H 12.372922 11.386705 9.318720 8.419664 7.841520 41 H 9.908132 8.997579 6.901906 5.948627 5.402190 42 H 4.145739 2.666378 1.086333 2.176649 2.907519 43 H 3.904299 3.175111 1.092950 2.120433 3.562228 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448524 0.000000 19 C 2.775087 2.382840 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639518 3.734480 4.059054 3.642749 2.644890 22 C 3.100373 4.137621 4.645975 4.582745 3.860397 23 C 4.748871 5.594383 6.315857 6.620396 6.126065 24 C 4.818052 5.539032 5.952727 6.136316 5.728107 25 C 6.054294 6.589506 6.809304 7.017319 6.771112 26 C 7.169456 7.705118 8.034744 8.338908 8.098538 27 C 8.358077 8.781972 8.976315 9.282924 9.144500 28 C 8.590075 8.895905 8.862552 9.090460 9.059066 29 C 7.693869 7.959019 7.776839 7.902375 7.901660 30 C 6.385676 6.755754 6.674103 6.776225 6.670633 31 C 9.946665 10.176215 10.057294 10.289196 10.331914 32 H 5.571620 6.224293 6.926032 6.563628 5.725612 33 H 5.521560 6.133474 6.029407 4.941111 3.929301 34 H 1.082038 2.111832 3.397736 3.856982 3.429582 35 H 3.307818 2.185030 1.088529 2.160084 3.326909 36 H 3.478727 4.387722 4.375365 3.699585 2.711156 37 H 5.577788 6.368267 7.177175 7.587435 7.136482 38 H 7.268687 7.894781 8.405341 8.762439 8.441844 39 H 9.242503 9.676345 9.941850 10.298914 10.152371 40 H 8.154035 8.316070 7.947252 7.997441 8.091942 41 H 5.794717 6.125612 5.889344 5.866611 5.780917 42 H 4.305709 5.247929 5.271402 4.269423 2.964864 43 H 4.680007 5.878804 6.294715 5.551957 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093609 4.721437 3.029357 2.508523 1.400482 27 C 7.279005 5.973963 4.410655 3.779734 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490755 5.521082 4.950601 3.765181 2.421881 30 C 5.131195 4.136216 3.768391 2.486044 1.399935 31 C 8.828705 7.727474 6.621499 5.706019 4.230254 32 H 6.302768 7.324382 9.050043 9.460062 10.887564 33 H 5.009486 6.461461 8.796818 8.608592 9.784770 34 H 2.960622 3.076404 4.312609 4.685116 6.013803 35 H 4.893737 5.287789 6.708869 6.258288 6.924028 36 H 1.085133 2.128777 4.479196 3.910624 4.947734 37 H 4.931998 3.482962 1.080081 2.211013 2.943517 38 H 6.288629 4.840915 2.738266 2.738073 2.162428 39 H 8.220255 6.865736 5.072241 4.653622 3.404636 40 H 6.951539 6.156802 5.889981 4.632703 3.404676 41 H 4.481566 3.742412 4.034330 2.678142 2.147181 42 H 2.758273 4.153797 6.487362 6.216875 7.367792 43 H 3.078046 4.113090 6.091158 6.147146 7.433758 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918114 13.235184 13.610270 12.727627 11.354127 33 H 11.055601 12.180029 12.174871 11.039762 9.791894 34 H 6.984647 8.246243 8.652049 7.900019 6.573160 35 H 8.102946 8.923401 8.717359 7.641441 6.671350 36 H 6.251250 7.320114 7.320565 6.249432 4.962126 37 H 2.923499 4.253715 5.283554 5.303808 4.304206 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145007 1.083332 42 H 8.610082 9.730561 9.775273 8.706437 7.439665 43 H 8.502350 9.727589 10.008347 9.124610 7.809158 31 32 33 34 35 31 C 0.000000 32 H 15.019084 0.000000 33 H 13.463578 4.165985 0.000000 34 H 10.040032 5.510439 6.080531 0.000000 35 H 9.822245 7.950791 7.025791 4.190722 0.000000 36 H 8.638318 6.873436 4.873711 3.970076 5.143687 37 H 6.623478 9.745318 9.774918 5.015289 7.510516 38 H 4.583317 11.782587 11.261569 6.924081 8.544052 39 H 2.675138 14.051046 13.152245 9.050243 9.876300 40 H 2.676101 13.192899 11.226387 8.483378 7.734860 41 H 4.596811 10.721471 8.920115 6.136610 5.917714 42 H 11.083052 5.194896 2.573191 4.782277 6.256888 43 H 11.371408 4.811157 3.529801 4.757744 7.318239 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589662 2.280476 0.000000 39 H 8.309993 4.707680 2.454498 0.000000 40 H 6.579947 6.321476 4.956013 4.302101 0.000000 41 H 4.182920 4.775448 4.295504 4.955130 2.476303 42 H 2.492787 7.493908 8.823861 10.686079 8.984397 43 H 3.219981 6.969497 8.507364 10.579523 9.580681 41 42 43 41 H 0.000000 42 H 6.645256 0.000000 43 H 7.209442 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251299 0.0642732 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1512227077 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1170969171 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000003 0.000007 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1225 241. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2294 1530. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001716 -0.000000272 0.000000189 2 9 -0.000000138 -0.000002549 -0.000000185 3 9 -0.000001319 0.000001159 -0.000000085 4 8 0.000001544 0.000000618 0.000000275 5 1 0.000001744 0.000000604 0.000000124 6 7 0.000000444 0.000001782 0.000000309 7 7 0.000001385 0.000001322 0.000000083 8 7 0.000000606 0.000001880 0.000000265 9 7 0.000000029 -0.000000021 -0.000000039 10 7 -0.000001785 -0.000001419 -0.000000307 11 6 0.000001157 0.000001323 0.000000108 12 6 0.000000001 0.000002212 0.000000086 13 6 0.000000477 0.000001885 0.000000256 14 6 0.000000430 0.000000914 0.000000093 15 6 -0.000000137 0.000000002 0.000000044 16 6 0.000000083 -0.000000932 -0.000000110 17 6 -0.000000437 -0.000001794 -0.000000212 18 6 -0.000001428 -0.000001240 -0.000000198 19 6 -0.000001958 -0.000000758 -0.000000111 20 6 -0.000001301 0.000000253 -0.000000192 21 6 0.000000091 0.000000741 0.000000041 22 6 0.000000532 0.000000237 0.000000001 23 6 0.000001376 -0.000000723 0.000000103 24 6 0.000000495 -0.000000503 0.000000057 25 6 0.000000029 -0.000000712 -0.000000035 26 6 0.000000554 -0.000000993 0.000000016 27 6 0.000000109 -0.000001287 -0.000000143 28 6 -0.000000921 -0.000001007 -0.000000171 29 6 -0.000001395 -0.000000705 -0.000000283 30 6 -0.000000996 -0.000000422 -0.000000088 31 6 -0.000001363 -0.000001218 -0.000000108 32 1 0.000001775 0.000001050 0.000000237 33 1 -0.000000666 0.000002510 0.000000129 34 1 0.000000932 -0.000001126 -0.000000011 35 1 -0.000002012 -0.000002092 -0.000000299 36 1 -0.000000528 0.000001114 0.000000050 37 1 0.000001966 -0.000001057 0.000000117 38 1 0.000001344 -0.000001072 0.000000040 39 1 0.000000520 -0.000001440 -0.000000054 40 1 -0.000002237 -0.000000588 -0.000000241 41 1 -0.000001408 -0.000000262 -0.000000129 42 1 -0.000000295 0.000002169 0.000000126 43 1 0.000000989 0.000002414 0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002549 RMS 0.000001009 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 0.000000048 Search for a local minimum. Step number 218 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 218 DE= -7.96D-11 DEPred=-2.10D-11 R= 3.79D+00 Trust test= 3.79D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-3.10848370D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.72872 0.27128 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 -0.00000 0.00000 -0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 0.00000 2.60039 R7 2.56014 -0.00000 -0.00000 0.00000 0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 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-0.00183 D109 0.00088 -0.00000 -0.00000 0.00000 0.00000 0.00088 D110 3.14142 0.00000 -0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 0.00000 -3.13899 D112 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 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 0.000011 0.000004 NO Predicted change in Energy=-3.873856D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702893 5.253419 7.299990 2 9 0 -1.095079 8.018772 3.886670 3 9 0 3.921147 9.708282 4.018118 4 8 0 3.114595 5.637898 4.848974 5 1 0 3.291235 5.419319 3.912284 6 7 0 5.239002 7.464273 0.932066 7 7 0 4.373467 6.037477 2.444562 8 7 0 4.968082 7.082786 3.068143 9 7 0 2.058795 7.509273 8.470581 10 7 0 -0.511728 9.399509 15.388676 11 6 0 4.559873 6.315734 1.166685 12 6 0 5.473102 7.920337 2.151336 13 6 0 4.956316 7.167506 4.518552 14 6 0 3.554948 6.926145 5.049148 15 6 0 2.442640 8.032170 4.944388 16 6 0 1.083257 7.559960 4.602648 17 6 0 0.139091 8.436382 4.210770 18 6 0 0.379445 9.855984 4.369476 19 6 0 1.668205 10.259571 4.336120 20 6 0 2.682303 9.397534 4.456968 21 6 0 3.103884 7.548832 6.300880 22 6 0 2.323024 6.880681 7.361968 23 6 0 1.047587 5.474331 8.868866 24 6 0 1.335562 6.724872 9.341059 25 6 0 0.939870 7.282834 10.648888 26 6 0 0.403876 6.470878 11.656255 27 6 0 0.026671 7.010269 12.875424 28 6 0 0.187869 8.381329 13.106344 29 6 0 0.728856 9.202114 12.110855 30 6 0 1.100486 8.651706 10.894270 31 6 0 -0.199027 8.944597 14.368633 32 1 0 4.193057 5.666427 0.385207 33 1 0 5.989611 8.831720 2.412212 34 1 0 0.852067 6.506207 4.686089 35 1 0 -0.453322 10.488407 4.671860 36 1 0 3.744886 8.323843 6.708296 37 1 0 0.485875 4.683647 9.344127 38 1 0 0.287504 5.404403 11.498598 39 1 0 -0.386105 6.374516 13.650271 40 1 0 0.854303 10.263549 12.292006 41 1 0 1.519929 9.281015 10.118612 42 1 0 5.344813 8.140567 4.805505 43 1 0 5.602130 6.386925 4.928623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208318 0.000000 3 F 5.961304 5.294737 0.000000 4 O 2.854507 4.931120 4.231887 0.000000 5 H 3.745251 5.098780 4.336264 0.977940 0.000000 6 N 7.611991 7.011257 4.036834 4.815695 4.105768 7 N 5.596597 5.992512 4.019388 2.743286 1.925501 8 N 5.649475 6.189343 2.981904 2.948639 2.508288 9 N 2.566286 5.587374 5.303624 4.211032 5.163805 10 N 9.355290 11.599262 12.208002 11.763726 12.728394 11 C 6.848963 6.502087 4.477502 4.013421 3.154571 12 C 6.916326 6.794267 3.014993 4.248450 3.757202 13 C 4.688805 6.143558 2.788827 2.416777 2.489219 14 C 3.360716 4.916090 2.989551 1.376066 1.905919 15 C 3.717196 3.692479 2.419362 2.488607 2.934679 16 C 3.602740 2.338435 3.607019 2.807372 3.151843 17 C 4.703191 1.342615 3.994846 4.134300 4.373531 18 C 5.614537 2.404718 3.562152 5.050070 5.326494 19 C 5.817842 3.585933 2.341110 4.869797 5.122684 20 C 5.120127 4.061383 1.350514 3.804655 4.061240 21 C 2.868783 4.866266 3.246868 2.399961 3.205513 22 C 1.742523 5.005634 4.661616 2.913114 3.869538 23 C 1.714526 5.990615 7.050776 4.523142 5.441019 24 C 2.542846 6.110037 6.627193 4.952302 5.916140 25 C 3.989467 7.100015 7.664067 6.408920 7.374513 26 C 4.706027 8.062834 9.010722 7.374342 8.331368 27 C 6.081258 9.114444 10.044804 8.708764 9.670903 28 C 6.767043 9.315567 9.914335 9.180212 10.145695 29 C 6.299632 8.506718 8.714317 8.433878 9.385727 30 C 4.982980 7.370723 7.506927 7.048778 7.999739 31 C 8.198037 10.560853 11.166567 10.608405 11.573450 32 H 7.361095 6.764477 5.441375 4.592288 3.648920 33 H 7.420954 7.282014 2.761491 4.940042 4.601730 34 H 3.020904 2.591968 4.485390 2.428894 2.780223 35 H 6.241908 2.669732 4.491320 6.024021 6.347780 36 H 3.734613 5.610695 3.030644 3.326957 4.057060 37 H 2.446277 6.588347 8.087919 5.294069 6.157612 38 H 4.433332 8.166266 9.363991 7.229417 8.159337 39 H 6.778409 9.926435 11.065477 9.500544 10.452923 40 H 7.123324 8.915649 8.841442 9.050099 9.981230 41 H 4.919312 6.875218 6.569965 6.601844 7.521218 42 H 5.274625 6.506251 2.259322 3.352478 3.524232 43 H 4.702368 6.971455 3.832250 2.599079 2.703597 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181989 6.620936 6.150787 0.000000 10 N 15.678316 14.237924 13.681778 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410900 12 C 1.322655 2.200078 1.340549 7.194395 14.602510 13 C 3.609829 2.432717 1.452929 4.912328 12.370972 14 C 4.480623 2.871162 2.438414 3.779513 11.382496 15 C 4.923502 3.735776 3.286256 3.585359 10.939884 16 C 5.545498 4.219097 4.204077 3.989380 11.057410 17 C 6.140357 5.177275 5.143633 4.763484 11.238184 18 C 6.414932 5.851368 5.517216 5.014612 11.064598 19 C 5.670261 5.359339 4.752779 4.981010 11.298266 20 C 4.764361 4.266122 3.537185 4.479217 11.388770 21 C 5.778412 4.332116 3.760721 2.408605 9.954179 22 C 7.084289 5.394089 5.047188 1.301525 8.877407 23 C 9.193510 7.256052 7.183717 2.306980 7.768295 24 C 9.300253 7.567235 7.257601 1.376982 6.865846 25 C 10.626951 8.980616 8.586862 2.459327 5.390087 26 C 11.805655 10.039959 9.744848 3.737049 4.831788 27 C 13.039107 11.342127 10.982056 4.876594 3.509242 28 C 13.212418 11.691299 11.193843 5.074559 2.595220 29 C 12.178950 10.804413 10.209467 4.229189 3.510289 30 C 10.852779 9.431021 8.869502 2.845659 4.833025 31 C 14.570685 13.097425 12.564491 6.476491 1.159833 32 H 2.150652 2.100278 3.131275 8.562968 16.160909 33 H 2.150385 3.228120 2.128975 7.341935 14.525096 34 H 5.852844 4.200525 4.460019 4.096915 11.170340 35 H 7.452113 6.933219 6.600134 5.442081 10.772152 36 H 6.027942 4.878731 4.035734 2.571395 9.727528 37 H 10.054197 8.034316 8.076758 3.349824 7.731179 38 H 11.849557 9.953464 9.787612 4.091068 5.633148 39 H 13.949270 12.179287 11.880673 5.839040 3.491191 40 H 12.494390 11.279023 10.588677 4.862112 3.493132 41 H 10.075945 8.806490 8.150526 2.479002 5.649358 42 H 3.933458 3.307650 2.068635 4.962785 12.160901 43 H 4.155118 2.793257 2.085096 5.134233 12.484695 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056599 3.614560 1.517768 0.000000 15 C 4.658312 4.122783 2.692127 1.572099 0.000000 16 C 5.043888 5.040787 3.893801 2.590433 1.479085 17 C 5.771214 5.741013 4.991035 3.827763 2.451106 18 C 6.345645 5.883214 5.310168 4.373755 2.813111 19 C 5.827599 4.972176 4.517281 3.896144 2.435375 20 C 4.883515 3.909809 3.185585 2.686997 1.469433 21 C 5.477262 4.792695 2.598771 1.469024 1.584592 22 C 6.610915 6.176938 3.886066 2.620847 2.680472 23 C 8.506921 8.407933 6.088533 4.794254 4.887764 24 C 8.796816 8.380959 6.046681 4.835978 4.718619 25 C 10.195680 9.652201 7.329813 6.190553 5.946524 26 C 11.283947 10.869289 8.494516 7.334193 7.186331 27 C 12.574851 12.062250 9.703784 8.585244 8.353593 28 C 12.881637 12.172033 9.897557 8.852864 8.474871 29 C 11.949173 11.105981 8.924915 7.939429 7.460836 30 C 10.585369 9.802732 7.597371 6.570190 6.130766 31 C 14.277587 13.508682 11.258762 10.247892 9.829920 32 H 1.080213 3.136533 4.463221 4.873030 5.426493 33 H 3.150503 1.079563 2.876452 4.063524 4.430823 34 H 5.115693 5.456986 4.160559 2.759298 2.219280 35 H 7.404699 6.933290 6.349494 5.375712 3.807094 36 H 5.950308 4.890341 2.756748 2.177707 2.211852 37 H 9.280719 9.331926 7.031399 5.735404 5.865087 38 H 11.217491 10.981423 8.580640 7.388322 7.382916 39 H 13.427810 12.997898 10.609363 9.477104 9.302796 40 H 12.372925 11.386709 9.318723 8.419665 7.841516 41 H 9.908136 8.997583 6.901909 5.948628 5.402185 42 H 4.145739 2.666378 1.086333 2.176649 2.907515 43 H 3.904299 3.175110 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775085 2.382838 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639517 3.734475 4.059045 3.642741 2.644890 22 C 3.100370 4.137611 4.645959 4.582733 3.860396 23 C 4.748867 5.594369 6.315837 6.620383 6.126064 24 C 4.818046 5.539014 5.952702 6.136298 5.728104 25 C 6.054286 6.589483 6.809273 7.017298 6.771108 26 C 7.169451 7.705100 8.034717 8.338890 8.098535 27 C 8.358071 8.781951 8.976285 9.282904 9.144496 28 C 8.590065 8.895879 8.862516 9.090435 9.059061 29 C 7.693857 7.958989 7.776798 7.902347 7.901653 30 C 6.385664 6.755725 6.674063 6.776198 6.670627 31 C 9.946655 10.176188 10.057257 10.289170 10.331908 32 H 5.571636 6.224325 6.926068 6.563654 5.725624 33 H 5.521566 6.133488 6.029424 4.941126 3.929307 34 H 1.082038 2.111833 3.397737 3.856980 3.429581 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478727 4.387716 4.375355 3.699576 2.711157 37 H 5.577784 6.368253 7.177155 7.587422 7.136480 38 H 7.268685 7.894768 8.405320 8.762424 8.441843 39 H 9.242499 9.676327 9.941823 10.298895 10.152368 40 H 8.154020 8.316036 7.947207 7.997411 8.091934 41 H 5.794702 6.125579 5.889301 5.866581 5.780908 42 H 4.305708 5.247929 5.271400 4.269420 2.964862 43 H 4.680009 5.878807 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093608 4.721437 3.029358 2.508522 1.400482 27 C 7.279005 5.973962 4.410656 3.779733 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490755 5.521082 4.950601 3.765181 2.421881 30 C 5.131195 4.136216 3.768391 2.486044 1.399935 31 C 8.828704 7.727474 6.621498 5.706019 4.230254 32 H 6.302772 7.324386 9.050047 9.460067 10.887569 33 H 5.009487 6.461462 8.796820 8.608594 9.784772 34 H 2.960624 3.076406 4.312611 4.685117 6.013804 35 H 4.893722 5.287765 6.708840 6.258251 6.923983 36 H 1.085133 2.128777 4.479196 3.910624 4.947734 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288628 4.840914 2.738267 2.738073 2.162428 39 H 8.220254 6.865736 5.072242 4.653622 3.404636 40 H 6.951539 6.156803 5.889980 4.632703 3.404676 41 H 4.481567 3.742412 4.034329 2.678142 2.147181 42 H 2.758272 4.153797 6.487362 6.216875 7.367792 43 H 3.078043 4.113088 6.091158 6.147145 7.433757 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918119 13.235188 13.610274 12.727631 11.354131 33 H 11.055602 12.180030 12.174872 11.039764 9.791897 34 H 6.984650 8.246245 8.652048 7.900015 6.573156 35 H 8.102906 8.923356 8.717306 7.641383 6.671294 36 H 6.251249 7.320113 7.320566 6.249434 4.962128 37 H 2.923500 4.253715 5.283553 5.303807 4.304205 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610081 9.730560 9.775274 8.706439 7.439666 43 H 8.502348 9.727586 10.008346 9.124611 7.809159 31 32 33 34 35 31 C 0.000000 32 H 15.019088 0.000000 33 H 13.463580 4.165985 0.000000 34 H 10.040030 5.510448 6.080533 0.000000 35 H 9.822190 7.950831 7.025809 4.190722 0.000000 36 H 8.638318 6.873440 4.873712 3.970078 5.143671 37 H 6.623477 9.745323 9.774920 5.015291 7.510486 38 H 4.583317 11.782592 11.261569 6.924087 8.544019 39 H 2.675138 14.051051 13.152245 9.050247 9.876258 40 H 2.676101 13.192903 11.226391 8.483372 7.734796 41 H 4.596811 10.721475 8.920119 6.136603 5.917653 42 H 11.083053 5.194896 2.573190 4.782276 6.256883 43 H 11.371407 4.811157 3.529800 4.757746 7.318236 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589659 2.280479 0.000000 39 H 8.309992 4.707681 2.454499 0.000000 40 H 6.579950 6.321475 4.956013 4.302101 0.000000 41 H 4.182925 4.775446 4.295504 4.955130 2.476303 42 H 2.492785 7.493909 8.823858 10.686077 8.984400 43 H 3.219976 6.969497 8.507360 10.579520 9.580683 41 42 43 41 H 0.000000 42 H 6.645259 0.000000 43 H 7.209445 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251300 0.0642733 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1512360934 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1171103012 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000006 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2355 1846. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2234 212. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001696 -0.000000271 0.000000101 2 9 -0.000000206 -0.000002608 -0.000000249 3 9 -0.000001475 0.000001103 0.000000023 4 8 0.000001545 0.000000530 0.000000180 5 1 0.000001752 0.000000647 0.000000215 6 7 0.000000378 0.000001870 0.000000161 7 7 0.000001411 0.000001370 0.000000224 8 7 0.000000543 0.000001789 0.000000189 9 7 0.000000022 0.000000006 -0.000000029 10 7 -0.000001773 -0.000001389 -0.000000193 11 6 0.000001214 0.000001352 0.000000191 12 6 0.000000027 0.000002108 0.000000214 13 6 0.000000517 0.000001904 0.000000125 14 6 0.000000634 0.000000831 0.000000146 15 6 -0.000000376 0.000000194 -0.000000073 16 6 0.000000201 -0.000000973 0.000000031 17 6 -0.000000435 -0.000001656 -0.000000089 18 6 -0.000001646 -0.000001646 -0.000000307 19 6 -0.000001680 -0.000000324 -0.000000289 20 6 -0.000001070 0.000000072 -0.000000011 21 6 -0.000000005 0.000000629 0.000000082 22 6 0.000000508 0.000000150 0.000000066 23 6 0.000001433 -0.000000713 0.000000078 24 6 0.000000521 -0.000000434 -0.000000011 25 6 0.000000026 -0.000000656 -0.000000044 26 6 0.000000524 -0.000000982 0.000000013 27 6 0.000000094 -0.000001041 -0.000000059 28 6 -0.000000925 -0.000001002 -0.000000071 29 6 -0.000001469 -0.000000799 -0.000000056 30 6 -0.000000968 -0.000000478 -0.000000101 31 6 -0.000001319 -0.000001354 -0.000000475 32 1 0.000001741 0.000001066 0.000000219 33 1 -0.000000679 0.000002517 0.000000112 34 1 0.000000910 -0.000001067 0.000000029 35 1 -0.000002051 -0.000002020 -0.000000409 36 1 -0.000000541 0.000001161 0.000000015 37 1 0.000001997 -0.000001075 0.000000106 38 1 0.000001324 -0.000001085 0.000000017 39 1 0.000000514 -0.000001424 -0.000000088 40 1 -0.000002206 -0.000000631 -0.000000247 41 1 -0.000001379 -0.000000267 -0.000000144 42 1 -0.000000298 0.000002201 0.000000138 43 1 0.000000972 0.000002395 0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002608 RMS 0.000001008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000063 Search for a local minimum. Step number 219 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= 0.00D+00 DEPred=-3.87D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 5.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.13326418D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846795D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 0.00000 0.00001 0.00001 2.97084 R22 2.77605 -0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 -0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 -0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 -0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 -0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 -0.00000 0.00000 0.00000 0.00000 1.94977 A9 2.00075 -0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 0.00000 0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 -0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A16 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87636 0.00000 0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 -0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 -0.00000 0.00000 -0.00000 -0.00000 2.00702 A23 2.00702 -0.00000 0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 -0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 -0.00000 0.00000 0.00001 0.00001 2.11062 A26 2.02757 -0.00000 0.00000 -0.00000 -0.00000 2.02757 A27 2.16568 -0.00000 0.00000 -0.00001 -0.00001 2.16568 A28 1.94970 0.00000 0.00000 0.00000 0.00000 1.94971 A29 2.07594 -0.00000 0.00000 0.00001 0.00001 2.07595 A30 2.09361 0.00000 0.00000 -0.00000 -0.00000 2.09361 A31 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A32 2.08227 -0.00000 0.00000 0.00000 0.00000 2.08227 A33 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A34 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07580 -0.00000 0.00000 0.00000 0.00000 2.07580 A36 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A37 2.03575 0.00000 0.00000 0.00001 0.00001 2.03576 A38 2.06335 -0.00000 0.00000 -0.00000 -0.00000 2.06335 A39 2.16898 -0.00000 0.00000 -0.00000 -0.00000 2.16897 A40 2.12818 -0.00000 0.00000 -0.00001 -0.00001 2.12817 A41 2.06145 -0.00000 0.00000 -0.00000 -0.00000 2.06144 A42 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A43 2.10084 0.00000 0.00000 0.00001 0.00001 2.10085 A44 2.19278 0.00000 0.00000 -0.00000 -0.00000 2.19278 A45 2.02782 -0.00000 0.00000 -0.00000 -0.00000 2.02782 A46 2.13211 -0.00000 0.00000 0.00001 0.00001 2.13211 A47 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92843 A48 1.94508 0.00000 0.00000 -0.00000 -0.00000 1.94508 A49 1.99223 0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19564 -0.00000 0.00000 0.00000 0.00000 2.19564 A51 2.09522 0.00000 0.00000 -0.00000 -0.00000 2.09522 A52 1.93193 -0.00000 0.00000 0.00000 0.00000 1.93193 A53 2.10260 0.00000 0.00000 -0.00000 -0.00000 2.10260 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24860 A55 1.99686 0.00000 0.00000 -0.00000 -0.00000 1.99686 A56 2.07788 0.00000 0.00000 -0.00000 -0.00000 2.07788 A57 2.20841 -0.00000 0.00000 0.00000 0.00000 2.20841 A58 2.11860 -0.00000 0.00000 0.00000 0.00000 2.11860 A59 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A60 2.07686 -0.00000 0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A62 2.10217 -0.00000 0.00000 0.00000 0.00000 2.10217 A63 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A67 2.09649 0.00000 0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 -0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A71 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A72 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A74 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A75 2.09622 0.00000 0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 -0.00000 0.00000 0.00000 0.00000 3.14138 A77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D2 3.13355 0.00000 0.00000 0.00001 0.00001 3.13356 D3 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D4 3.12251 0.00000 0.00000 0.00001 0.00001 3.12252 D5 -0.85006 0.00000 0.00000 -0.00001 -0.00001 -0.85007 D6 1.68446 -0.00000 0.00000 -0.00002 -0.00002 1.68445 D7 2.90724 0.00000 0.00000 -0.00002 -0.00002 2.90722 D8 -0.00806 0.00000 0.00000 0.00000 0.00000 -0.00806 D9 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D10 0.00716 -0.00000 0.00000 -0.00000 -0.00000 0.00716 D11 -3.13135 0.00000 0.00000 0.00000 0.00000 -3.13134 D12 -0.00068 -0.00000 0.00000 -0.00000 -0.00000 -0.00068 D13 3.11911 -0.00000 0.00000 -0.00000 -0.00000 3.11910 D14 0.00553 0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13676 0.00000 0.00000 0.00000 0.00000 -3.13676 D16 -0.00433 0.00000 0.00000 0.00000 0.00000 -0.00433 D17 3.13432 -0.00000 0.00000 -0.00000 -0.00000 3.13432 D18 -3.12111 0.00000 0.00000 0.00001 0.00001 -3.12111 D19 0.01754 0.00000 0.00000 0.00000 0.00000 0.01754 D20 -0.84123 -0.00000 0.00000 0.00001 0.00001 -0.84122 D21 -2.99319 0.00000 0.00000 0.00001 0.00001 -2.99318 D22 1.21680 -0.00000 0.00000 0.00000 0.00000 1.21681 D23 2.27333 -0.00000 0.00000 0.00000 0.00000 2.27333 D24 0.12137 0.00000 0.00000 0.00000 0.00000 0.12137 D25 -1.95182 -0.00000 0.00000 -0.00000 -0.00000 -1.95182 D26 -0.00409 -0.00000 0.00000 -0.00000 -0.00000 -0.00409 D27 -3.13128 -0.00000 0.00000 -0.00000 -0.00000 -3.13129 D28 -0.00265 -0.00000 0.00000 -0.00000 -0.00000 -0.00265 D29 -3.13507 -0.00000 0.00000 -0.00000 -0.00000 -3.13507 D30 1.17320 0.00000 0.00000 0.00001 0.00001 1.17321 D31 -1.31925 0.00000 0.00000 0.00002 0.00002 -1.31924 D32 -2.62473 0.00000 0.00000 0.00002 0.00002 -2.62471 D33 -3.00036 -0.00000 0.00000 0.00001 0.00001 -3.00035 D34 0.79037 0.00000 0.00000 0.00002 0.00002 0.79039 D35 -0.51510 -0.00000 0.00000 0.00002 0.00002 -0.51509 D36 -0.90243 -0.00000 0.00000 0.00001 0.00001 -0.90242 D37 2.88830 0.00000 0.00000 0.00002 0.00002 2.88832 D38 1.58283 0.00000 0.00000 0.00002 0.00002 1.58285 D39 -0.03395 0.00000 0.00000 -0.00001 -0.00001 -0.03397 D40 -2.58419 0.00000 0.00000 -0.00000 -0.00000 -2.58420 D41 2.44759 -0.00000 0.00000 -0.00002 -0.00002 2.44757 D42 -0.10265 0.00000 0.00000 -0.00001 -0.00001 -0.10266 D43 0.07933 -0.00000 0.00000 0.00001 0.00001 0.07934 D44 2.67346 -0.00000 0.00000 0.00001 0.00001 2.67346 D45 -2.39486 -0.00000 0.00000 0.00001 0.00001 -2.39485 D46 0.19927 -0.00000 0.00000 0.00000 0.00000 0.19927 D47 -2.89190 0.00000 0.00000 0.00003 0.00003 -2.89187 D48 0.26651 0.00000 0.00000 0.00003 0.00003 0.26654 D49 -0.27040 0.00000 0.00000 0.00002 0.00002 -0.27038 D50 2.88800 -0.00000 0.00000 0.00001 0.00001 2.88802 D51 2.28729 0.00000 0.00000 0.00003 0.00003 2.28732 D52 -0.83749 0.00000 0.00000 0.00003 0.00003 -0.83746 D53 0.05086 -0.00000 0.00000 -0.00004 -0.00004 0.05082 D54 3.08345 -0.00000 0.00000 -0.00004 -0.00004 3.08341 D55 -2.52204 -0.00000 0.00000 -0.00003 -0.00003 -2.52207 D56 0.51054 -0.00000 0.00000 -0.00002 -0.00002 0.51052 D57 1.21009 -0.00000 0.00000 -0.00005 -0.00005 1.21005 D58 -2.04051 -0.00000 0.00000 -0.00004 -0.00004 -2.04055 D59 -0.22674 -0.00000 0.00000 -0.00001 -0.00001 -0.22675 D60 -2.56738 -0.00000 0.00000 -0.00001 -0.00001 -2.56739 D61 2.28238 0.00000 0.00000 0.00001 0.00001 2.28238 D62 -0.05827 -0.00000 0.00000 0.00001 0.00001 -0.05826 D63 3.13135 -0.00000 0.00000 -0.00001 -0.00001 3.13134 D64 -0.20465 0.00000 0.00000 -0.00001 -0.00001 -0.20466 D65 -0.02725 -0.00000 0.00000 0.00000 0.00000 -0.02725 D66 2.91993 0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 -0.00000 0.00000 -0.00001 -0.00001 -2.84013 D68 0.47926 -0.00000 0.00000 -0.00001 -0.00001 0.47925 D69 0.49219 -0.00000 0.00000 -0.00001 -0.00001 0.49219 D70 -2.47161 -0.00000 0.00000 -0.00001 -0.00001 -2.47162 D71 -0.25770 0.00000 0.00000 0.00000 0.00000 -0.25770 D72 2.69418 0.00000 0.00000 0.00001 0.00001 2.69419 D73 2.77575 -0.00000 0.00000 0.00002 0.00002 2.77577 D74 -0.25340 0.00000 0.00000 0.00001 0.00001 -0.25339 D75 -0.06645 -0.00000 0.00000 -0.00005 -0.00005 -0.06650 D76 3.05894 -0.00000 0.00000 -0.00005 -0.00005 3.05889 D77 1.26686 -0.00000 0.00000 -0.00005 -0.00005 1.26682 D78 -1.89093 -0.00000 0.00000 -0.00004 -0.00004 -1.89097 D79 -2.68231 -0.00000 0.00000 -0.00005 -0.00005 -2.68235 D80 0.44308 -0.00000 0.00000 -0.00004 -0.00004 0.44304 D81 0.00812 0.00000 0.00000 0.00000 0.00000 0.00812 D82 3.13973 0.00000 0.00000 0.00001 0.00001 3.13974 D83 -3.12163 -0.00000 0.00000 -0.00001 -0.00001 -3.12163 D84 0.00999 0.00000 0.00000 -0.00000 -0.00000 0.00998 D85 -2.95342 -0.00000 0.00000 -0.00005 -0.00005 -2.95347 D86 0.18858 -0.00000 0.00000 -0.00005 -0.00005 0.18852 D87 0.19857 -0.00000 0.00000 -0.00005 -0.00005 0.19852 D88 -2.94262 -0.00000 0.00000 -0.00006 -0.00006 -2.94268 D89 -3.13238 -0.00000 0.00000 -0.00000 -0.00000 -3.13238 D90 0.02164 -0.00000 0.00000 -0.00001 -0.00001 0.02164 D91 0.00882 0.00000 0.00000 -0.00000 -0.00000 0.00881 D92 -3.12035 -0.00000 0.00000 -0.00000 -0.00000 -3.12036 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 0.00000 0.00000 3.12460 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000393 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-6.693372D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702834 5.253448 7.299979 2 9 0 -1.095060 8.018684 3.886520 3 9 0 3.921137 9.708292 4.018156 4 8 0 3.114608 5.637904 4.849000 5 1 0 3.291252 5.419323 3.912312 6 7 0 5.239014 7.464297 0.932097 7 7 0 4.373477 6.037498 2.444590 8 7 0 4.968087 7.082807 3.068173 9 7 0 2.058777 7.509284 8.470591 10 7 0 -0.511626 9.399480 15.388740 11 6 0 4.559886 6.315757 1.166713 12 6 0 5.473109 7.920360 2.151369 13 6 0 4.956313 7.167528 4.518582 14 6 0 3.554942 6.926158 5.049166 15 6 0 2.442616 8.032168 4.944374 16 6 0 1.083253 7.559929 4.602600 17 6 0 0.139090 8.436325 4.210657 18 6 0 0.379413 9.855933 4.369329 19 6 0 1.668168 10.259547 4.336023 20 6 0 2.682274 9.397527 4.456941 21 6 0 3.103846 7.548854 6.300881 22 6 0 2.322989 6.880700 7.361969 23 6 0 1.047542 5.474354 8.868861 24 6 0 1.335540 6.724885 9.341066 25 6 0 0.939870 7.282838 10.648906 26 6 0 0.403816 6.470890 11.656247 27 6 0 0.026636 7.010273 12.875428 28 6 0 0.187921 8.381316 13.106386 29 6 0 0.728966 9.202093 12.110922 30 6 0 1.100569 8.651693 10.894325 31 6 0 -0.198948 8.944575 14.368687 32 1 0 4.193073 5.666450 0.385233 33 1 0 5.989615 8.831744 2.412247 34 1 0 0.852074 6.506175 4.686063 35 1 0 -0.453380 10.488352 4.671652 36 1 0 3.744828 8.323881 6.708297 37 1 0 0.485827 4.683670 9.344119 38 1 0 0.287374 5.404427 11.498561 39 1 0 -0.386187 6.374525 13.650254 40 1 0 0.854479 10.263515 12.292103 41 1 0 1.520058 9.280997 10.118687 42 1 0 5.344802 8.140591 4.805537 43 1 0 5.602127 6.386951 4.928658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208305 0.000000 3 F 5.961280 5.294746 0.000000 4 O 2.854506 4.931104 4.231885 0.000000 5 H 3.745246 5.098733 4.336268 0.977940 0.000000 6 N 7.611986 7.011166 4.036840 4.815697 4.105773 7 N 5.596594 5.992425 4.019385 2.743286 1.925502 8 N 5.649479 6.189290 2.981903 2.948640 2.508292 9 N 2.566286 5.587476 5.303602 4.211028 5.163801 10 N 9.355291 11.599485 12.207986 11.763721 12.728391 11 C 6.848956 6.501979 4.477502 4.013422 3.154575 12 C 6.916327 6.794208 3.014998 4.248453 3.757208 13 C 4.688816 6.143540 2.788817 2.416776 2.489219 14 C 3.360717 4.916084 2.989540 1.376066 1.905917 15 C 3.717181 3.692477 2.419359 2.488607 2.934671 16 C 3.602719 2.338434 3.607025 2.807365 3.151818 17 C 4.703181 1.342615 3.994851 4.134289 4.373493 18 C 5.614537 2.404716 3.562152 5.050064 5.326461 19 C 5.817840 3.585937 2.341109 4.869796 5.122665 20 C 5.120113 4.061384 1.350514 3.804654 4.061230 21 C 2.868783 4.866281 3.246841 2.399959 3.205509 22 C 1.742522 5.005678 4.661592 2.913111 3.869534 23 C 1.714526 5.990666 7.050753 4.523139 5.441015 24 C 2.542847 6.110139 6.627171 4.952299 5.916136 25 C 3.989468 7.100161 7.664048 6.408916 7.374509 26 C 4.706027 8.062937 9.010702 7.374339 8.331363 27 C 6.081259 9.114580 10.044785 8.708760 9.670899 28 C 6.767044 9.315765 9.914318 9.180208 10.145692 29 C 6.299634 8.506957 8.714302 8.433874 9.385727 30 C 4.982983 7.370944 7.506910 7.048775 7.999738 31 C 8.198039 10.561066 11.166551 10.608401 11.573447 32 H 7.361084 6.764345 5.441375 4.592289 3.648923 33 H 7.420958 7.281976 2.761501 4.940045 4.601736 34 H 3.020873 2.591965 4.485399 2.428889 2.780204 35 H 6.241921 2.669728 4.491319 6.024021 6.347749 36 H 3.734620 5.610712 3.030600 3.326956 4.057058 37 H 2.446276 6.588392 8.087896 5.294067 6.157607 38 H 4.433331 8.166311 9.363971 7.229414 8.159331 39 H 6.778409 9.926543 11.065458 9.500539 10.452918 40 H 7.123327 8.915929 8.841428 9.050096 9.981230 41 H 4.919316 6.875477 6.569950 6.601841 7.521220 42 H 5.274634 6.506249 2.259309 3.352477 3.524233 43 H 4.702390 6.971436 3.832239 2.599070 2.703591 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181981 6.620928 6.150779 0.000000 10 N 15.678307 14.237914 13.681762 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811958 15.410894 12 C 1.322655 2.200077 1.340549 7.194388 14.602495 13 C 3.609829 2.432717 1.452929 4.912320 12.370946 14 C 4.480619 2.871156 2.438412 3.779510 11.382491 15 C 4.923482 3.735753 3.286247 3.585380 10.939921 16 C 5.545456 4.219050 4.204052 3.989432 11.057504 17 C 6.140278 5.177200 5.143588 4.763574 11.238356 18 C 6.414843 5.851292 5.517170 5.014716 11.064796 19 C 5.670191 5.359283 4.752745 4.981082 11.298397 20 C 4.764328 4.266090 3.537167 4.479240 11.388820 21 C 5.778402 4.332106 3.760718 2.408604 9.954176 22 C 7.084281 5.394081 5.047185 1.301525 8.877406 23 C 9.193505 7.256048 7.183716 2.306980 7.768298 24 C 9.300247 7.567228 7.257596 1.376982 6.865846 25 C 10.626944 8.980609 8.586854 2.459327 5.390087 26 C 11.805651 10.039954 9.744847 3.737053 4.831788 27 C 13.039101 11.342121 10.982051 4.876597 3.509241 28 C 13.212410 11.691290 11.193831 5.074558 2.595219 29 C 12.178940 10.804402 10.209448 4.229185 3.510288 30 C 10.852770 9.431011 8.869484 2.845654 4.833025 31 C 14.570676 13.097415 12.564476 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562959 16.160907 33 H 2.150385 3.228120 2.128975 7.341929 14.525077 34 H 5.852820 4.200493 4.460005 4.096951 11.170415 35 H 7.452015 6.933142 6.600089 5.442215 10.772418 36 H 6.027931 4.878724 4.035731 2.571384 9.727508 37 H 10.054192 8.034312 8.076758 3.349824 7.731185 38 H 11.849556 9.953463 9.787619 4.091076 5.633147 39 H 13.949265 12.179282 11.880672 5.839044 3.491192 40 H 12.494378 11.279011 10.588652 4.862106 3.493131 41 H 10.075935 8.806478 8.150502 2.478993 5.649357 42 H 3.933459 3.307650 2.068636 4.962774 12.160869 43 H 4.155120 2.793259 2.085097 5.134223 12.484655 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056593 3.614558 1.517768 0.000000 15 C 4.658285 4.122774 2.692131 1.572103 0.000000 16 C 5.043835 5.040762 3.893794 2.590431 1.479083 17 C 5.771122 5.740963 4.991022 3.827760 2.451105 18 C 6.345546 5.883157 5.310161 4.373756 2.813113 19 C 5.827524 4.972131 4.517278 3.896148 2.435381 20 C 4.883476 3.909789 3.185584 2.686995 1.469433 21 C 5.477250 4.792690 2.598775 1.469023 1.584591 22 C 6.610906 6.176933 3.886067 2.620846 2.680477 23 C 8.506915 8.407930 6.088535 4.794253 4.887765 24 C 8.796809 8.380954 6.046675 4.835976 4.718634 25 C 10.195674 9.652193 7.329801 6.190550 5.946548 26 C 11.283941 10.869288 8.494516 7.334193 7.186344 27 C 12.574845 12.062246 9.703778 8.585243 8.353613 28 C 12.881631 12.172022 9.897536 8.852859 8.474904 29 C 11.949168 11.105964 8.924883 7.939422 7.460880 30 C 10.585363 9.802716 7.597342 6.570183 6.130809 31 C 14.277581 13.508668 11.258738 10.247887 9.829956 32 H 1.080214 3.136533 4.463221 4.873022 5.426461 33 H 3.150503 1.079563 2.876452 4.063525 4.430823 34 H 5.115659 5.456974 4.160555 2.759298 2.219279 35 H 7.404592 6.933230 6.349494 5.375722 3.807100 36 H 5.950297 4.890335 2.756755 2.177706 2.211849 37 H 9.280713 9.331924 7.031401 5.735403 5.865085 38 H 11.217486 10.981429 8.580655 7.388327 7.382917 39 H 13.427803 12.997897 10.609363 9.477105 9.302809 40 H 12.372920 11.386685 9.318680 8.419655 7.841569 41 H 9.908130 8.997561 6.901867 5.948619 5.402241 42 H 4.145739 2.666378 1.086333 2.176649 2.907527 43 H 3.904301 3.175111 1.092950 2.120432 3.562231 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448524 0.000000 19 C 2.775090 2.382841 1.350889 0.000000 20 C 2.440256 2.729899 2.349676 1.336454 0.000000 21 C 2.639523 3.734491 4.059069 3.642760 2.644888 22 C 3.100390 4.137651 4.646008 4.582766 3.860400 23 C 4.748882 5.594410 6.315886 6.620413 6.126065 24 C 4.818091 5.539098 5.952798 6.136361 5.728122 25 C 6.054350 6.589601 6.809407 7.017386 6.771138 26 C 7.169490 7.705182 8.034817 8.338956 8.098554 27 C 8.358124 8.782057 8.976411 9.282987 9.144523 28 C 8.590150 8.896033 8.862693 9.090553 9.059105 29 C 7.693967 7.959180 7.777015 7.902491 7.901710 30 C 6.385770 6.755904 6.674266 6.776333 6.670679 31 C 9.946745 10.176353 10.057447 10.289297 10.331956 32 H 5.571573 6.224215 6.925951 6.563567 5.725579 33 H 5.521554 6.133456 6.029387 4.941098 3.929300 34 H 1.082038 2.111832 3.397735 3.856985 3.429584 35 H 3.307819 2.185029 1.088529 2.160084 3.326908 36 H 3.478730 4.387732 4.375382 3.699595 2.711151 37 H 5.577794 6.368287 7.177198 7.587448 7.136479 38 H 7.268693 7.894805 8.405375 8.762462 8.441849 39 H 9.242536 9.676411 9.941927 10.298965 10.152388 40 H 8.154150 8.316259 7.947462 7.997582 8.092003 41 H 5.794833 6.125795 5.889545 5.866746 5.780977 42 H 4.305712 5.247931 5.271410 4.269433 2.964872 43 H 4.680002 5.878795 6.294714 5.551959 4.220383 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889274 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093612 4.721440 3.029355 2.508523 1.400482 27 C 7.279007 5.973964 4.410655 3.779734 2.421918 28 C 7.450538 6.309413 5.210182 4.270648 2.794868 29 C 6.490749 5.521080 4.950605 3.765182 2.421881 30 C 5.131188 4.136214 3.768396 2.486044 1.399935 31 C 8.828702 7.727473 6.621500 5.706019 4.230254 32 H 6.302757 7.324374 9.050039 9.460059 10.887563 33 H 5.009486 6.461461 8.796819 8.608589 9.784763 34 H 2.960624 3.076416 4.312616 4.685149 6.013852 35 H 4.893760 5.287833 6.708912 6.258381 6.924162 36 H 1.085133 2.128776 4.479196 3.910618 4.947723 37 H 4.931997 3.482962 1.080081 2.211014 2.943519 38 H 6.288637 4.840920 2.738261 2.738074 2.162428 39 H 8.220259 6.865739 5.072239 4.653622 3.404636 40 H 6.951530 6.156799 5.889985 4.632703 3.404676 41 H 4.481556 3.742408 4.034336 2.678143 2.147181 42 H 2.758277 4.153796 6.487362 6.216867 7.367776 43 H 3.078055 4.113093 6.091163 6.147138 7.433740 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918110 13.235181 13.610271 12.727631 11.354130 33 H 11.055602 12.180026 12.174858 11.039742 9.791876 34 H 6.984672 8.246281 8.652115 7.900105 6.573242 35 H 8.103046 8.923530 8.717546 7.641671 6.671561 36 H 6.251252 7.320111 7.320549 6.249403 4.962096 37 H 2.923495 4.253714 5.283559 5.303816 4.304214 38 H 1.084329 2.131311 3.384798 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871190 3.392692 2.145006 1.083332 42 H 8.610080 9.730552 9.775248 8.706399 7.439629 43 H 8.502349 9.727578 10.008314 9.124562 7.809113 31 32 33 34 35 31 C 0.000000 32 H 15.019086 0.000000 33 H 13.463563 4.165985 0.000000 34 H 10.040102 5.510404 6.080530 0.000000 35 H 9.822447 7.950701 7.025770 4.190721 0.000000 36 H 8.638299 6.873427 4.873709 3.970077 5.143714 37 H 6.623483 9.745315 9.774920 5.015291 7.510552 38 H 4.583316 11.782581 11.261580 6.924079 8.544103 39 H 2.675138 14.051042 13.152247 9.050267 9.876405 40 H 2.676101 13.192905 11.226359 8.483481 7.735135 41 H 4.596810 10.721477 8.920090 6.136712 5.917968 42 H 11.083023 5.194895 2.573192 4.782280 6.256901 43 H 11.371370 4.811161 3.529800 4.757738 7.318244 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589677 2.280460 0.000000 39 H 8.309997 4.707675 2.454497 0.000000 40 H 6.579908 6.321486 4.956012 4.302101 0.000000 41 H 4.182874 4.775459 4.295505 4.955130 2.476302 42 H 2.492791 7.493909 8.823874 10.686077 8.984346 43 H 3.219996 6.969504 8.507384 10.579522 9.580617 41 42 43 41 H 0.000000 42 H 6.645205 0.000000 43 H 7.209382 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251284 0.0642728 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1502436868 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1161179168 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000018 -0.000019 0.000010 Rot= 1.000000 0.000000 -0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1981 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1806. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3252 1225. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001654 -0.000000367 0.000000227 2 9 -0.000000098 -0.000002520 -0.000000151 3 9 -0.000001171 0.000001227 -0.000000127 4 8 0.000001625 0.000000721 0.000000196 5 1 0.000001763 0.000000526 0.000000130 6 7 0.000000551 0.000001870 0.000000311 7 7 0.000001328 0.000001259 0.000000047 8 7 0.000000751 0.000001906 0.000000261 9 7 -0.000000049 -0.000000025 -0.000000111 10 7 -0.000001776 -0.000001444 -0.000000344 11 6 0.000001129 0.000001268 0.000000269 12 6 -0.000000132 0.000002256 -0.000000015 13 6 0.000000501 0.000001947 0.000000177 14 6 0.000000088 0.000000557 0.000000117 15 6 -0.000000092 0.000000274 0.000000016 16 6 0.000000082 -0.000000904 -0.000000093 17 6 -0.000000445 -0.000001951 -0.000000248 18 6 -0.000001486 -0.000001205 -0.000000118 19 6 -0.000001901 -0.000000564 -0.000000114 20 6 -0.000001521 0.000000011 -0.000000223 21 6 0.000000384 0.000000743 0.000000076 22 6 0.000000438 0.000000322 0.000000053 23 6 0.000001462 -0.000000731 0.000000050 24 6 0.000000471 -0.000000481 0.000000085 25 6 0.000000030 -0.000000710 -0.000000023 26 6 0.000000582 -0.000001006 -0.000000073 27 6 0.000000114 -0.000001365 -0.000000119 28 6 -0.000000903 -0.000001068 -0.000000269 29 6 -0.000001378 -0.000000596 -0.000000371 30 6 -0.000000999 -0.000000504 -0.000000113 31 6 -0.000001431 -0.000001093 0.000000143 32 1 0.000001793 0.000001045 0.000000245 33 1 -0.000000677 0.000002506 0.000000154 34 1 0.000000951 -0.000001092 -0.000000011 35 1 -0.000002005 -0.000002107 -0.000000311 36 1 -0.000000493 0.000001092 0.000000093 37 1 0.000001965 -0.000001047 0.000000125 38 1 0.000001363 -0.000001051 0.000000064 39 1 0.000000526 -0.000001447 -0.000000025 40 1 -0.000002255 -0.000000583 -0.000000234 41 1 -0.000001429 -0.000000258 -0.000000143 42 1 -0.000000299 0.000002185 0.000000128 43 1 0.000000991 0.000002400 0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002520 RMS 0.000001015 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 0.000000066 Search for a local minimum. Step number 220 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 4.55D-13 DEPred=-6.69D-11 R=-6.79D-03 Trust test=-6.79D-03 RLast= 2.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-5.68822238D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.64126 0.35874 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 0.00000 0.00000 -0.00000 0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 -0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 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-0.00000 -0.00183 D109 0.00088 0.00000 0.00000 -0.00000 0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 -0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 -0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.893315D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702842 5.253442 7.299977 2 9 0 -1.095069 8.018710 3.886566 3 9 0 3.921134 9.708292 4.018140 4 8 0 3.114604 5.637903 4.848990 5 1 0 3.291252 5.419320 3.912303 6 7 0 5.239016 7.464287 0.932090 7 7 0 4.373487 6.037485 2.444584 8 7 0 4.968089 7.082801 3.068166 9 7 0 2.058780 7.509280 8.470586 10 7 0 -0.511644 9.399487 15.388725 11 6 0 4.559897 6.315743 1.166707 12 6 0 5.473106 7.920356 2.151360 13 6 0 4.956313 7.167524 4.518574 14 6 0 3.554942 6.926155 5.049159 15 6 0 2.442621 8.032168 4.944375 16 6 0 1.083252 7.559937 4.602610 17 6 0 0.139087 8.436341 4.210692 18 6 0 0.379418 9.855947 4.369380 19 6 0 1.668174 10.259554 4.336057 20 6 0 2.682278 9.397530 4.456948 21 6 0 3.103854 7.548847 6.300879 22 6 0 2.322995 6.880695 7.361966 23 6 0 1.047546 5.474350 8.868858 24 6 0 1.335542 6.724882 9.341061 25 6 0 0.939869 7.282838 10.648899 26 6 0 0.403831 6.470888 11.656248 27 6 0 0.026647 7.010272 12.875426 28 6 0 0.187911 8.381319 13.106375 29 6 0 0.728940 9.202098 12.110903 30 6 0 1.100547 8.651697 10.894309 31 6 0 -0.198962 8.944581 14.368674 32 1 0 4.193090 5.666431 0.385228 33 1 0 5.989605 8.831743 2.412236 34 1 0 0.852072 6.506183 4.686063 35 1 0 -0.453367 10.488365 4.671726 36 1 0 3.744841 8.323871 6.708295 37 1 0 0.485829 4.683667 9.344116 38 1 0 0.287406 5.404421 11.498569 39 1 0 -0.386163 6.374523 13.650258 40 1 0 0.854437 10.263524 12.292076 41 1 0 1.520023 9.281002 10.118665 42 1 0 5.344801 8.140588 4.805528 43 1 0 5.602128 6.386948 4.928653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208300 0.000000 3 F 5.961289 5.294742 0.000000 4 O 2.854509 4.931111 4.231887 0.000000 5 H 3.745250 5.098755 4.336269 0.977940 0.000000 6 N 7.611988 7.011202 4.036840 4.815695 4.105770 7 N 5.596599 5.992468 4.019394 2.743287 1.925503 8 N 5.649480 6.189313 2.981907 2.948640 2.508290 9 N 2.566286 5.587443 5.303611 4.211030 5.163804 10 N 9.355291 11.599422 12.207992 11.763724 12.728394 11 C 6.848960 6.502028 4.477508 4.013421 3.154573 12 C 6.916327 6.794228 3.014996 4.248450 3.757204 13 C 4.688815 6.143548 2.788822 2.416777 2.489219 14 C 3.360718 4.916086 2.989546 1.376066 1.905918 15 C 3.717184 3.692478 2.419360 2.488607 2.934675 16 C 3.602721 2.338434 3.607022 2.807367 3.151829 17 C 4.703176 1.342615 3.994849 4.134294 4.373511 18 C 5.614527 2.404717 3.562152 5.050067 5.326477 19 C 5.817833 3.585936 2.341109 4.869797 5.122676 20 C 5.120115 4.061383 1.350515 3.804655 4.061236 21 C 2.868783 4.866275 3.246852 2.399960 3.205511 22 C 1.742523 5.005661 4.661601 2.913113 3.869537 23 C 1.714526 5.990643 7.050762 4.523142 5.441019 24 C 2.542846 6.110104 6.627180 4.952301 5.916140 25 C 3.989468 7.100115 7.664055 6.408918 7.374512 26 C 4.706027 8.062903 9.010710 7.374341 8.331367 27 C 6.081259 9.114538 10.044792 8.708763 9.670902 28 C 6.767044 9.315707 9.914324 9.180211 10.145695 29 C 6.299633 8.506888 8.714307 8.433876 9.385729 30 C 4.982982 7.370879 7.506917 7.048777 7.999740 31 C 8.198039 10.561005 11.166557 10.608403 11.573450 32 H 7.361091 6.764408 5.441383 4.592289 3.648922 33 H 7.420956 7.281984 2.761492 4.940042 4.601732 34 H 3.020881 2.591966 4.485395 2.428891 2.780211 35 H 6.241904 2.669729 4.491319 6.024021 6.347764 36 H 3.734619 5.610705 3.030617 3.326956 4.057059 37 H 2.446276 6.588369 8.087904 5.294070 6.157611 38 H 4.433331 8.166293 9.363979 7.229416 8.159335 39 H 6.778409 9.926509 11.065465 9.500542 10.452921 40 H 7.123325 8.915849 8.841433 9.050097 9.981232 41 H 4.919315 6.875401 6.569955 6.601843 7.521221 42 H 5.274634 6.506249 2.259315 3.352477 3.524232 43 H 4.702388 6.971444 3.832244 2.599075 2.703593 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181984 6.620933 6.150782 0.000000 10 N 15.678310 14.237920 13.681765 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811964 15.410899 12 C 1.322655 2.200078 1.340549 7.194388 14.602496 13 C 3.609829 2.432717 1.452929 4.912321 12.370949 14 C 4.480619 2.871160 2.438413 3.779511 11.382492 15 C 4.923489 3.735767 3.286251 3.585375 10.939913 16 C 5.545471 4.219074 4.204062 3.989418 11.057482 17 C 6.140309 5.177238 5.143608 4.763545 11.238306 18 C 6.414881 5.851332 5.517192 5.014678 11.064733 19 C 5.670222 5.359315 4.752762 4.981055 11.298354 20 C 4.764343 4.266110 3.537176 4.479233 11.388805 21 C 5.778406 4.332113 3.760719 2.408604 9.954177 22 C 7.084284 5.394087 5.047187 1.301525 8.877406 23 C 9.193507 7.256053 7.183718 2.306980 7.768297 24 C 9.300249 7.567234 7.257598 1.376982 6.865846 25 C 10.626946 8.980615 8.586856 2.459327 5.390087 26 C 11.805652 10.039958 9.744847 3.737052 4.831788 27 C 13.039103 11.342125 10.982052 4.876596 3.509242 28 C 13.212412 11.691296 11.193833 5.074558 2.595219 29 C 12.178943 10.804408 10.209452 4.229186 3.510288 30 C 10.852773 9.431017 8.869489 2.845655 4.833025 31 C 14.570679 13.097421 12.564479 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562966 16.160914 33 H 2.150385 3.228120 2.128975 7.341927 14.525076 34 H 5.852825 4.200509 4.460009 4.096946 11.170403 35 H 7.452057 6.933182 6.600111 5.442166 10.772331 36 H 6.027935 4.878729 4.035732 2.571386 9.727511 37 H 10.054195 8.034318 8.076760 3.349824 7.731184 38 H 11.849556 9.953466 9.787618 4.091073 5.633147 39 H 13.949267 12.179286 11.880672 5.839043 3.491192 40 H 12.494381 11.279018 10.588658 4.862107 3.493131 41 H 10.075938 8.806485 8.150508 2.478995 5.649358 42 H 3.933459 3.307650 2.068636 4.962775 12.160873 43 H 4.155120 2.793256 2.085097 5.134222 12.484659 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056596 3.614557 1.517768 0.000000 15 C 4.658299 4.122775 2.692129 1.572101 0.000000 16 C 5.043859 5.040769 3.893797 2.590432 1.479084 17 C 5.771165 5.740980 4.991028 3.827761 2.451105 18 C 6.345594 5.883178 5.310164 4.373756 2.813112 19 C 5.827563 4.972148 4.517280 3.896146 2.435378 20 C 4.883498 3.909795 3.185585 2.686996 1.469433 21 C 5.477256 4.792691 2.598773 1.469024 1.584592 22 C 6.610911 6.176934 3.886066 2.620847 2.680475 23 C 8.506920 8.407931 6.088536 4.794255 4.887764 24 C 8.796814 8.380954 6.046676 4.835977 4.718630 25 C 10.195678 9.652194 7.329803 6.190552 5.946542 26 C 11.283945 10.869287 8.494514 7.334193 7.186341 27 C 12.574849 12.062245 9.703778 8.585243 8.353609 28 C 12.881636 12.172022 9.897539 8.852860 8.474897 29 C 11.949172 11.105966 8.924888 7.939423 7.460870 30 C 10.585368 9.802718 7.597347 6.570185 6.130799 31 C 14.277586 13.508670 11.258741 10.247888 9.829948 32 H 1.080213 3.136533 4.463221 4.873026 5.426478 33 H 3.150503 1.079563 2.876452 4.063522 4.430817 34 H 5.115672 5.456973 4.160555 2.759298 2.219280 35 H 7.404644 6.933253 6.349494 5.375717 3.807097 36 H 5.950303 4.890336 2.756752 2.177706 2.211851 37 H 9.280718 9.331925 7.031403 5.735405 5.865085 38 H 11.217490 10.981427 8.580650 7.388326 7.382918 39 H 13.427808 12.997896 10.609361 9.477105 9.302807 40 H 12.372925 11.386689 9.318688 8.419657 7.841556 41 H 9.908136 8.997565 6.901876 5.948621 5.402227 42 H 4.145740 2.666378 1.086333 2.176649 2.907522 43 H 3.904299 3.175112 1.092950 2.120433 3.562229 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448524 0.000000 19 C 2.775088 2.382840 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639521 3.734484 4.059058 3.642751 2.644888 22 C 3.100383 4.137635 4.645987 4.582751 3.860398 23 C 4.748876 5.594391 6.315861 6.620396 6.126062 24 C 4.818079 5.539069 5.952761 6.136336 5.728115 25 C 6.054334 6.589563 6.809359 7.017354 6.771128 26 C 7.169480 7.705154 8.034779 8.338930 8.098548 27 C 8.358111 8.782024 8.976366 9.282956 9.144515 28 C 8.590129 8.895987 8.862634 9.090513 9.059091 29 C 7.693939 7.959124 7.776945 7.902443 7.901693 30 C 6.385742 6.755851 6.674200 6.776287 6.670663 31 C 9.946724 10.176305 10.057385 10.289255 10.331942 32 H 5.571604 6.224268 6.926009 6.563614 5.725605 33 H 5.521552 6.133461 6.029395 4.941103 3.929297 34 H 1.082038 2.111832 3.397736 3.856983 3.429582 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478730 4.387726 4.375370 3.699586 2.711153 37 H 5.577788 6.368268 7.177173 7.587431 7.136477 38 H 7.268691 7.894789 8.405350 8.762444 8.441846 39 H 9.242528 9.676384 9.941888 10.298937 10.152382 40 H 8.154117 8.316195 7.947382 7.997527 8.091983 41 H 5.794798 6.125731 5.889467 5.866692 5.780956 42 H 4.305710 5.247930 5.271406 4.269427 2.964867 43 H 4.680005 5.878800 6.294715 5.551958 4.220382 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093611 4.721439 3.029356 2.508523 1.400482 27 C 7.279006 5.973964 4.410655 3.779734 2.421918 28 C 7.450537 6.309413 5.210182 4.270647 2.794868 29 C 6.490750 5.521080 4.950604 3.765181 2.421881 30 C 5.131190 4.136214 3.768394 2.486044 1.399935 31 C 8.828702 7.727473 6.621500 5.706019 4.230254 32 H 6.302766 7.324382 9.050045 9.460066 10.887570 33 H 5.009484 6.461458 8.796818 8.608588 9.784762 34 H 2.960626 3.076416 4.312617 4.685145 6.013844 35 H 4.893743 5.287803 6.708875 6.258330 6.924097 36 H 1.085133 2.128776 4.479196 3.910619 4.947725 37 H 4.931998 3.482963 1.080081 2.211014 2.943518 38 H 6.288635 4.840919 2.738263 2.738074 2.162428 39 H 8.220257 6.865738 5.072240 4.653622 3.404636 40 H 6.951532 6.156800 5.889984 4.632703 3.404676 41 H 4.481558 3.742409 4.034334 2.678142 2.147181 42 H 2.758275 4.153796 6.487363 6.216868 7.367779 43 H 3.078049 4.113091 6.091163 6.147138 7.433741 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918117 13.235188 13.610278 12.727637 11.354136 33 H 11.055598 12.180023 12.174857 11.039742 9.791877 34 H 6.984672 8.246278 8.652104 7.900087 6.573225 35 H 8.102991 8.923466 8.717464 7.641577 6.671472 36 H 6.251250 7.320110 7.320551 6.249409 4.962103 37 H 2.923497 4.253715 5.283557 5.303813 4.304211 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392692 2.145006 1.083332 42 H 8.610078 9.730552 9.775251 8.706405 7.439636 43 H 8.502345 9.727576 10.008317 9.124569 7.809121 31 32 33 34 35 31 C 0.000000 32 H 15.019093 0.000000 33 H 13.463562 4.165985 0.000000 34 H 10.040091 5.510423 6.080524 0.000000 35 H 9.822362 7.950766 7.025780 4.190722 0.000000 36 H 8.638302 6.873434 4.873708 3.970079 5.143695 37 H 6.623482 9.745321 9.774919 5.015293 7.510515 38 H 4.583316 11.782588 11.261574 6.924087 8.544064 39 H 2.675138 14.051049 13.152242 9.050269 9.876348 40 H 2.676101 13.192911 11.226361 8.483458 7.735027 41 H 4.596810 10.721483 8.920092 6.136688 5.917866 42 H 11.083027 5.194896 2.573191 4.782277 6.256893 43 H 11.371373 4.811158 3.529803 4.757741 7.318241 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589671 2.280466 0.000000 39 H 8.309994 4.707677 2.454498 0.000000 40 H 6.579917 6.321483 4.956013 4.302101 0.000000 41 H 4.182886 4.775455 4.295504 4.955130 2.476302 42 H 2.492788 7.493911 8.823869 10.686075 8.984355 43 H 3.219986 6.969505 8.507375 10.579517 9.580628 41 42 43 41 H 0.000000 42 H 6.645216 0.000000 43 H 7.209393 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251285 0.0642730 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1503124445 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1161866726 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000014 0.000009 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1874 1313. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1806 1313. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001674 -0.000000303 0.000000140 2 9 -0.000000098 -0.000002566 -0.000000200 3 9 -0.000001370 0.000001112 -0.000000072 4 8 0.000001582 0.000000618 0.000000135 5 1 0.000001772 0.000000585 0.000000210 6 7 0.000000461 0.000001851 0.000000175 7 7 0.000001322 0.000001375 0.000000189 8 7 0.000000574 0.000001814 0.000000268 9 7 -0.000000002 0.000000058 -0.000000047 10 7 -0.000001796 -0.000001382 -0.000000180 11 6 0.000001228 0.000001336 0.000000224 12 6 -0.000000004 0.000002128 0.000000107 13 6 0.000000492 0.000001952 0.000000149 14 6 0.000000419 0.000000626 0.000000166 15 6 -0.000000115 0.000000317 0.000000022 16 6 0.000000164 -0.000000971 -0.000000011 17 6 -0.000000634 -0.000001673 -0.000000165 18 6 -0.000001560 -0.000001503 -0.000000271 19 6 -0.000001752 -0.000000457 -0.000000244 20 6 -0.000001266 0.000000136 -0.000000029 21 6 0.000000179 0.000000638 0.000000025 22 6 0.000000460 0.000000178 0.000000019 23 6 0.000001464 -0.000000700 0.000000058 24 6 0.000000465 -0.000000517 0.000000042 25 6 0.000000045 -0.000000655 -0.000000048 26 6 0.000000538 -0.000000988 -0.000000002 27 6 0.000000103 -0.000001027 -0.000000040 28 6 -0.000000937 -0.000001008 -0.000000075 29 6 -0.000001487 -0.000000781 -0.000000050 30 6 -0.000000974 -0.000000502 -0.000000099 31 6 -0.000001289 -0.000001357 -0.000000491 32 1 0.000001735 0.000001067 0.000000229 33 1 -0.000000673 0.000002508 0.000000132 34 1 0.000000906 -0.000001122 0.000000020 35 1 -0.000002020 -0.000002070 -0.000000365 36 1 -0.000000526 0.000001140 0.000000051 37 1 0.000001999 -0.000001059 0.000000104 38 1 0.000001319 -0.000001074 0.000000021 39 1 0.000000510 -0.000001420 -0.000000092 40 1 -0.000002206 -0.000000639 -0.000000247 41 1 -0.000001381 -0.000000263 -0.000000151 42 1 -0.000000295 0.000002207 0.000000131 43 1 0.000000973 0.000002390 0.000000265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002566 RMS 0.000001006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000048 Search for a local minimum. Step number 221 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= -4.27D-11 DEPred=-1.89D-11 R= 2.26D+00 Trust test= 2.26D+00 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-5.09123179D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846817D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 -0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79506 0.00000 0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73731 -0.00000 0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86583 0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 -0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94978 -0.00000 0.00000 0.00000 0.00000 1.94978 A9 2.00075 -0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 0.00000 0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 -0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92536 A16 1.88917 -0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00702 -0.00000 0.00000 -0.00000 -0.00000 2.00702 A23 2.00702 0.00000 0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 -0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 -0.00000 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2.19279 -0.00000 0.00000 -0.00000 -0.00000 2.19278 A45 2.02782 0.00000 0.00000 -0.00000 -0.00000 2.02782 A46 2.13211 -0.00000 0.00000 0.00000 0.00000 2.13211 A47 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92843 A48 1.94508 0.00000 0.00000 -0.00000 -0.00000 1.94508 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19564 -0.00000 0.00000 0.00000 0.00000 2.19564 A51 2.09522 0.00000 0.00000 -0.00000 -0.00000 2.09522 A52 1.93193 0.00000 0.00000 0.00000 0.00000 1.93193 A53 2.10260 0.00000 0.00000 -0.00000 -0.00000 2.10260 A54 2.24860 -0.00000 0.00000 0.00000 0.00000 2.24860 A55 1.99686 -0.00000 0.00000 -0.00000 -0.00000 1.99686 A56 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A57 2.20841 0.00000 0.00000 0.00000 0.00000 2.20841 A58 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A59 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A60 2.07686 -0.00000 0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A62 2.10217 0.00000 0.00000 0.00000 0.00000 2.10217 A63 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A67 2.09649 0.00000 0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 -0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A71 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A72 2.09955 -0.00000 0.00000 -0.00000 -0.00000 2.09955 A73 2.10759 -0.00000 0.00000 0.00000 0.00000 2.10759 A74 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A75 2.09622 0.00000 0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 -0.00000 0.00000 0.00000 0.00000 3.14138 A77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D2 3.13356 0.00000 0.00000 0.00000 0.00000 3.13356 D3 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D4 3.12251 -0.00000 0.00000 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-0.22675 D60 -2.56739 -0.00000 0.00000 -0.00000 -0.00000 -2.56739 D61 2.28238 -0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 -0.00000 0.00000 0.00000 0.00000 -0.05826 D63 3.13134 -0.00000 0.00000 -0.00000 -0.00000 3.13134 D64 -0.20466 0.00000 0.00000 -0.00000 -0.00000 -0.20466 D65 -0.02725 -0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 0.00000 0.00000 0.00000 0.00000 2.91993 D67 -2.84013 -0.00000 0.00000 -0.00000 -0.00000 -2.84013 D68 0.47926 -0.00000 0.00000 -0.00000 -0.00000 0.47926 D69 0.49219 -0.00000 0.00000 -0.00000 -0.00000 0.49219 D70 -2.47161 -0.00000 0.00000 -0.00000 -0.00000 -2.47162 D71 -0.25770 0.00000 0.00000 0.00000 0.00000 -0.25770 D72 2.69418 0.00000 0.00000 0.00000 0.00000 2.69419 D73 2.77576 -0.00000 0.00000 0.00000 0.00000 2.77577 D74 -0.25339 0.00000 0.00000 0.00000 0.00000 -0.25339 D75 -0.06649 -0.00000 0.00000 -0.00003 -0.00003 -0.06652 D76 3.05890 -0.00000 0.00000 -0.00003 -0.00003 3.05887 D77 1.26683 -0.00000 0.00000 -0.00003 -0.00003 1.26680 D78 -1.89097 -0.00000 0.00000 -0.00003 -0.00003 -1.89099 D79 -2.68234 -0.00000 0.00000 -0.00003 -0.00003 -2.68237 D80 0.44305 -0.00000 0.00000 -0.00003 -0.00003 0.44302 D81 0.00812 0.00000 0.00000 0.00000 0.00000 0.00812 D82 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D83 -3.12163 -0.00000 0.00000 -0.00000 -0.00000 -3.12163 D84 0.00998 -0.00000 0.00000 -0.00000 -0.00000 0.00998 D85 -2.95345 -0.00000 0.00000 -0.00004 -0.00004 -2.95349 D86 0.18854 -0.00000 0.00000 -0.00004 -0.00004 0.18850 D87 0.19853 -0.00000 0.00000 -0.00004 -0.00004 0.19849 D88 -2.94266 -0.00000 0.00000 -0.00004 -0.00004 -2.94270 D89 -3.13238 -0.00000 0.00000 -0.00000 -0.00000 -3.13238 D90 0.02164 -0.00000 0.00000 -0.00000 -0.00000 0.02163 D91 0.00881 0.00000 0.00000 -0.00000 -0.00000 0.00881 D92 -3.12035 -0.00000 0.00000 -0.00000 -0.00000 -3.12036 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 0.00000 0.00000 3.12460 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 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 0.000042 0.000004 NO Predicted change in Energy=-2.316019D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702808 5.253460 7.299969 2 9 0 -1.095066 8.018656 3.886495 3 9 0 3.921117 9.708296 4.018142 4 8 0 3.114614 5.637906 4.849005 5 1 0 3.291263 5.419323 3.912318 6 7 0 5.239036 7.464296 0.932107 7 7 0 4.373491 6.037501 2.444598 8 7 0 4.968095 7.082815 3.068182 9 7 0 2.058771 7.509288 8.470591 10 7 0 -0.511587 9.399471 15.388760 11 6 0 4.559910 6.315756 1.166722 12 6 0 5.473121 7.920365 2.151378 13 6 0 4.956311 7.167542 4.518591 14 6 0 3.554938 6.926164 5.049167 15 6 0 2.442606 8.032165 4.944364 16 6 0 1.083247 7.559916 4.602584 17 6 0 0.139080 8.436305 4.210637 18 6 0 0.379392 9.855916 4.369309 19 6 0 1.668144 10.259536 4.336006 20 6 0 2.682256 9.397525 4.456928 21 6 0 3.103831 7.548862 6.300878 22 6 0 2.322975 6.880708 7.361965 23 6 0 1.047520 5.474364 8.868854 24 6 0 1.335529 6.724891 9.341064 25 6 0 0.939869 7.282841 10.648909 26 6 0 0.403790 6.470896 11.656239 27 6 0 0.026620 7.010276 12.875424 28 6 0 0.187940 8.381312 13.106398 29 6 0 0.729011 9.202085 12.110944 30 6 0 1.100603 8.651689 10.894342 31 6 0 -0.198917 8.944569 14.368703 32 1 0 4.193104 5.666445 0.385242 33 1 0 5.989624 8.831751 2.412256 34 1 0 0.852075 6.506161 4.686046 35 1 0 -0.453405 10.488329 4.671629 36 1 0 3.744806 8.323896 6.708293 37 1 0 0.485801 4.683681 9.344109 38 1 0 0.287318 5.404438 11.498542 39 1 0 -0.386224 6.374532 13.650242 40 1 0 0.854552 10.263503 12.292136 41 1 0 1.520111 9.280989 10.118712 42 1 0 5.344792 8.140608 4.805544 43 1 0 5.602127 6.386970 4.928674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208284 0.000000 3 F 5.961279 5.294744 0.000000 4 O 2.854508 4.931106 4.231886 0.000000 5 H 3.745247 5.098733 4.336267 0.977940 0.000000 6 N 7.611989 7.011175 4.036838 4.815700 4.105776 7 N 5.596597 5.992425 4.019380 2.743287 1.925504 8 N 5.649483 6.189293 2.981902 2.948641 2.508294 9 N 2.566286 5.587493 5.303609 4.211028 5.163801 10 N 9.355292 11.599534 12.207996 11.763721 12.728392 11 C 6.848958 6.501983 4.477498 4.013424 3.154577 12 C 6.916331 6.794217 3.015000 4.248455 3.757210 13 C 4.688822 6.143542 2.788818 2.416776 2.489221 14 C 3.360719 4.916084 2.989542 1.376067 1.905917 15 C 3.717173 3.692478 2.419359 2.488607 2.934668 16 C 3.602705 2.338434 3.607023 2.807365 3.151815 17 C 4.703161 1.342615 3.994850 4.134290 4.373492 18 C 5.614516 2.404717 3.562152 5.050064 5.326461 19 C 5.817824 3.585936 2.341109 4.869796 5.122664 20 C 5.120105 4.061384 1.350514 3.804654 4.061228 21 C 2.868783 4.866281 3.246844 2.399959 3.205508 22 C 1.742522 5.005679 4.661595 2.913111 3.869534 23 C 1.714526 5.990659 7.050755 4.523141 5.441016 24 C 2.542846 6.110151 6.627177 4.952299 5.916137 25 C 3.989468 7.100185 7.664055 6.408916 7.374510 26 C 4.706027 8.062944 9.010709 7.374339 8.331364 27 C 6.081259 9.114596 10.044793 8.708760 9.670899 28 C 6.767045 9.315806 9.914327 9.180208 10.145693 29 C 6.299635 8.507016 8.714312 8.433874 9.385728 30 C 4.982984 7.370999 7.506920 7.048775 7.999740 31 C 8.198039 10.561112 11.166561 10.608400 11.573448 32 H 7.361085 6.764348 5.441369 4.592291 3.648925 33 H 7.420963 7.281987 2.761507 4.940048 4.601739 34 H 3.020861 2.591965 4.485397 2.428889 2.780199 35 H 6.241897 2.669728 4.491319 6.024021 6.347748 36 H 3.734623 5.610711 3.030604 3.326956 4.057058 37 H 2.446276 6.588380 8.087897 5.294069 6.157608 38 H 4.433331 8.166295 9.363978 7.229415 8.159332 39 H 6.778408 9.926548 11.065465 9.500539 10.452918 40 H 7.123327 8.916005 8.841439 9.050095 9.981231 41 H 4.919317 6.875549 6.569960 6.601841 7.521221 42 H 5.274640 6.506250 2.259313 3.352477 3.524234 43 H 4.702401 6.971437 3.832241 2.599070 2.703593 6 7 8 9 10 6 N 0.000000 7 N 2.252230 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181983 6.620927 6.150778 0.000000 10 N 15.678309 14.237912 13.681756 7.618437 0.000000 11 C 1.354770 1.321040 2.090585 7.811960 15.410897 12 C 1.322655 2.200078 1.340549 7.194389 14.602492 13 C 3.609829 2.432717 1.452929 4.912315 12.370933 14 C 4.480620 2.871155 2.438412 3.779509 11.382489 15 C 4.923485 3.735750 3.286247 3.585388 10.939935 16 C 5.545460 4.219047 4.204052 3.989447 11.057533 17 C 6.140286 5.177199 5.143591 4.763589 11.238393 18 C 6.414853 5.851292 5.517174 5.014727 11.064831 19 C 5.670200 5.359282 4.752747 4.981089 11.298421 20 C 4.764332 4.266087 3.537167 4.479248 11.388836 21 C 5.778404 4.332106 3.760718 2.408604 9.954175 22 C 7.084283 5.394081 5.047185 1.301525 8.877406 23 C 9.193508 7.256050 7.183718 2.306980 7.768298 24 C 9.300250 7.567229 7.257595 1.376982 6.865846 25 C 10.626947 8.980609 8.586852 2.459327 5.390087 26 C 11.805654 10.039955 9.744848 3.737054 4.831788 27 C 13.039104 11.342121 10.982050 4.876598 3.509241 28 C 13.212412 11.691289 11.193826 5.074558 2.595219 29 C 12.178942 10.804400 10.209441 4.229184 3.510288 30 C 10.852772 9.431010 8.869478 2.845652 4.833024 31 C 14.570678 13.097413 12.564470 6.476489 1.159833 32 H 2.150652 2.100279 3.131275 8.562962 16.160914 33 H 2.150385 3.228120 2.128976 7.341930 14.525071 34 H 5.852821 4.200488 4.460003 4.096969 11.170447 35 H 7.452026 6.933142 6.600093 5.442226 10.772459 36 H 6.027932 4.878723 4.035731 2.571380 9.727499 37 H 10.054196 8.034315 8.076761 3.349824 7.731187 38 H 11.849560 9.953465 9.787624 4.091079 5.633146 39 H 13.949269 12.179282 11.880673 5.839046 3.491192 40 H 12.494379 11.279008 10.588642 4.862103 3.493131 41 H 10.075936 8.806476 8.150493 2.478989 5.649357 42 H 3.933459 3.307650 2.068636 4.962768 12.160853 43 H 4.155119 2.793261 2.085097 5.134213 12.484633 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056593 3.614560 1.517768 0.000000 15 C 4.658285 4.122778 2.692131 1.572102 0.000000 16 C 5.043835 5.040767 3.893794 2.590432 1.479084 17 C 5.771125 5.740971 4.991023 3.827760 2.451106 18 C 6.345551 5.883167 5.310162 4.373756 2.813113 19 C 5.827527 4.972139 4.517279 3.896147 2.435380 20 C 4.883476 3.909794 3.185585 2.686995 1.469433 21 C 5.477251 4.792692 2.598775 1.469024 1.584592 22 C 6.610907 6.176935 3.886066 2.620846 2.680478 23 C 8.506918 8.407934 6.088537 4.794254 4.887763 24 C 8.796811 8.380955 6.046672 4.835976 4.718639 25 C 10.195676 9.652194 7.329795 6.190550 5.946556 26 C 11.283944 10.869291 8.494515 7.334195 7.186348 27 C 12.574847 12.062247 9.703775 8.585243 8.353620 28 C 12.881634 12.172020 9.897526 8.852858 8.474917 29 C 11.949171 11.105960 8.924867 7.939419 7.460897 30 C 10.585366 9.802712 7.597327 6.570180 6.130825 31 C 14.277584 13.508666 11.258726 10.247885 9.829969 32 H 1.080213 3.136533 4.463221 4.873022 5.426460 33 H 3.150503 1.079563 2.876452 4.063527 4.430829 34 H 5.115656 5.456976 4.160554 2.759298 2.219280 35 H 7.404598 6.933240 6.349494 5.375720 3.807099 36 H 5.950297 4.890336 2.756755 2.177706 2.211850 37 H 9.280716 9.331928 7.031404 5.735404 5.865082 38 H 11.217489 10.981435 8.580661 7.388331 7.382917 39 H 13.427806 12.997900 10.609363 9.477106 9.302813 40 H 12.372923 11.386678 9.318659 8.419650 7.841590 41 H 9.908134 8.997556 6.901847 5.948614 5.402262 42 H 4.145739 2.666378 1.086333 2.176649 2.907527 43 H 3.904302 3.175109 1.092950 2.120432 3.562231 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448524 0.000000 19 C 2.775089 2.382841 1.350889 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639523 3.734490 4.059067 3.642756 2.644888 22 C 3.100392 4.137651 4.646005 4.582763 3.860401 23 C 4.748880 5.594403 6.315876 6.620405 6.126062 24 C 4.818102 5.539108 5.952803 6.136364 5.728126 25 C 6.054368 6.589620 6.809421 7.017396 6.771147 26 C 7.169496 7.705187 8.034818 8.338957 8.098558 27 C 8.358136 8.782070 8.976420 9.282993 9.144530 28 C 8.590175 8.896065 8.862721 9.090572 9.059118 29 C 7.694002 7.959227 7.777058 7.902521 7.901729 30 C 6.385804 6.755948 6.674306 6.776360 6.670697 31 C 9.946773 10.176389 10.057479 10.289318 10.331971 32 H 5.571572 6.224217 6.925954 6.563569 5.725578 33 H 5.521561 6.133467 6.029401 4.941110 3.929309 34 H 1.082038 2.111832 3.397736 3.856984 3.429583 35 H 3.307819 2.185029 1.088529 2.160084 3.326909 36 H 3.478731 4.387731 4.375379 3.699591 2.711150 37 H 5.577789 6.368276 7.177184 7.587437 7.136475 38 H 7.268688 7.894793 8.405361 8.762453 8.441848 39 H 9.242542 9.676415 9.941927 10.298965 10.152393 40 H 8.154194 8.316320 7.947521 7.997622 8.092027 41 H 5.794878 6.125854 5.889602 5.866784 5.781000 42 H 4.305713 5.247932 5.271411 4.269433 2.964872 43 H 4.680002 5.878796 6.294715 5.551959 4.220383 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864038 3.588689 2.539837 1.475911 0.000000 26 C 6.093614 4.721441 3.029354 2.508523 1.400482 27 C 7.279008 5.973965 4.410654 3.779734 2.421918 28 C 7.450536 6.309413 5.210183 4.270648 2.794868 29 C 6.490746 5.521079 4.950607 3.765182 2.421881 30 C 5.131185 4.136212 3.768397 2.486044 1.399935 31 C 8.828700 7.727473 6.621501 5.706019 4.230254 32 H 6.302758 7.324376 9.050042 9.460062 10.887567 33 H 5.009490 6.461463 8.796823 8.608591 9.784763 34 H 2.960627 3.076422 4.312619 4.685164 6.013873 35 H 4.893756 5.287828 6.708898 6.258384 6.924178 36 H 1.085133 2.128775 4.479197 3.910615 4.947718 37 H 4.931998 3.482963 1.080081 2.211014 2.943520 38 H 6.288642 4.840923 2.738258 2.738075 2.162429 39 H 8.220261 6.865741 5.072238 4.653622 3.404636 40 H 6.951525 6.156797 5.889987 4.632703 3.404676 41 H 4.481550 3.742405 4.034339 2.678143 2.147181 42 H 2.758277 4.153795 6.487364 6.216863 7.367769 43 H 3.078055 4.113092 6.091167 6.147132 7.433728 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425244 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720184 2.454025 1.435386 2.454555 3.720983 32 H 11.918113 13.235185 13.610277 12.727638 11.354137 33 H 11.055605 12.180028 12.174855 11.039735 9.791871 34 H 6.984683 8.246297 8.652143 7.900143 6.573279 35 H 8.103044 8.923538 8.717578 7.641723 6.671607 36 H 6.251253 7.320110 7.320542 6.249389 4.962082 37 H 2.923493 4.253713 5.283561 5.303819 4.304218 38 H 1.084329 2.131311 3.384798 3.871984 3.401637 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147629 41 H 3.392165 3.871190 3.392692 2.145006 1.083332 42 H 8.610079 9.730548 9.775235 8.706379 7.439610 43 H 8.502346 9.727571 10.008296 9.124535 7.809088 31 32 33 34 35 31 C 0.000000 32 H 15.019092 0.000000 33 H 13.463558 4.165985 0.000000 34 H 10.040133 5.510400 6.080534 0.000000 35 H 9.822484 7.950706 7.025785 4.190722 0.000000 36 H 8.638291 6.873426 4.873711 3.970080 5.143710 37 H 6.623485 9.745318 9.774924 5.015291 7.510533 38 H 4.583316 11.782582 11.261588 6.924077 8.544083 39 H 2.675138 14.051044 13.152250 9.050277 9.876402 40 H 2.676101 13.192914 11.226349 8.483526 7.735206 41 H 4.596810 10.721486 8.920080 6.136758 5.918036 42 H 11.083008 5.194895 2.573192 4.782280 6.256901 43 H 11.371349 4.811162 3.529797 4.757738 7.318244 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589684 2.280453 0.000000 39 H 8.309999 4.707672 2.454497 0.000000 40 H 6.579889 6.321491 4.956012 4.302101 0.000000 41 H 4.182852 4.775463 4.295505 4.955130 2.476302 42 H 2.492790 7.493912 8.823882 10.686077 8.984319 43 H 3.219995 6.969509 8.507393 10.579520 9.580582 41 42 43 41 H 0.000000 42 H 6.645179 0.000000 43 H 7.209348 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251277 0.0642727 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1497667095 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1156409514 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000017 -0.000018 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1511. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2426 2271. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1511. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3269 344. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001624 -0.000000439 0.000000170 2 9 -0.000000119 -0.000002584 -0.000000158 3 9 -0.000001288 0.000001143 -0.000000066 4 8 0.000001649 0.000000758 0.000000102 5 1 0.000001766 0.000000536 0.000000217 6 7 0.000000513 0.000001945 0.000000083 7 7 0.000001368 0.000001289 0.000000176 8 7 0.000000682 0.000001835 0.000000193 9 7 -0.000000138 0.000000018 -0.000000020 10 7 -0.000001769 -0.000001434 -0.000000318 11 6 0.000001194 0.000001322 0.000000393 12 6 -0.000000123 0.000002112 0.000000102 13 6 0.000000358 0.000001967 0.000000171 14 6 0.000000141 0.000000490 0.000000081 15 6 0.000000058 0.000000442 -0.000000033 16 6 0.000000057 -0.000000887 -0.000000075 17 6 -0.000000470 -0.000001724 -0.000000232 18 6 -0.000001376 -0.000001320 -0.000000161 19 6 -0.000001854 -0.000000678 -0.000000118 20 6 -0.000001569 0.000000148 -0.000000222 21 6 0.000000430 0.000000668 0.000000021 22 6 0.000000402 0.000000224 0.000000119 23 6 0.000001557 -0.000000641 0.000000024 24 6 0.000000466 -0.000000450 0.000000077 25 6 0.000000041 -0.000000613 -0.000000048 26 6 0.000000619 -0.000000968 -0.000000136 27 6 0.000000104 -0.000001320 -0.000000055 28 6 -0.000000893 -0.000001141 -0.000000280 29 6 -0.000001395 -0.000000561 -0.000000355 30 6 -0.000000999 -0.000000654 -0.000000161 31 6 -0.000001475 -0.000001078 0.000000156 32 1 0.000001785 0.000001058 0.000000238 33 1 -0.000000685 0.000002538 0.000000152 34 1 0.000000918 -0.000001164 -0.000000011 35 1 -0.000001987 -0.000002108 -0.000000295 36 1 -0.000000494 0.000001106 0.000000102 37 1 0.000001984 -0.000001066 0.000000108 38 1 0.000001382 -0.000001066 0.000000074 39 1 0.000000549 -0.000001432 -0.000000020 40 1 -0.000002278 -0.000000588 -0.000000231 41 1 -0.000001445 -0.000000258 -0.000000147 42 1 -0.000000307 0.000002194 0.000000118 43 1 0.000001017 0.000002378 0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002584 RMS 0.000001015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000066 Search for a local minimum. Step number 222 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= 1.73D-10 DEPred=-2.32D-11 R=-7.48D+00 Trust test=-7.48D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-8.03513869D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846847D-03 Quartic linear search produced a step of -0.95605. Iteration 1 RMS(Cart)= 0.00004211 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 -0.00000 0.00000 2.55210 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 -0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 -0.00000 0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 0.00000 -0.00000 2.49946 R9 2.55993 -0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 -0.00000 0.00000 -0.00000 2.45953 R14 2.60212 -0.00000 -0.00000 0.00000 0.00000 2.60212 R15 2.19177 -0.00000 -0.00000 0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 -0.00000 0.00000 2.06538 R21 2.97084 0.00000 -0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 0.00000 0.00000 -0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 0.00000 0.00000 2.79506 R24 2.77683 -0.00000 -0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99445 R26 2.54457 -0.00000 -0.00000 0.00000 -0.00000 2.54457 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73731 0.00000 0.00000 0.00000 0.00000 2.73731 R29 2.55281 -0.00000 -0.00000 0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 -0.00000 0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 -0.00000 0.00000 2.79147 R33 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 -0.00000 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0.00000 0.00001 0.00000 0.00001 -0.03396 D40 -2.58420 -0.00000 0.00000 0.00000 0.00000 -2.58420 D41 2.44757 0.00000 0.00001 0.00000 0.00001 2.44758 D42 -0.10266 0.00000 0.00000 0.00000 0.00000 -0.10266 D43 0.07935 -0.00000 -0.00001 -0.00000 -0.00001 0.07934 D44 2.67346 -0.00000 -0.00000 -0.00000 -0.00000 2.67346 D45 -2.39484 -0.00000 -0.00001 -0.00000 -0.00001 -2.39485 D46 0.19927 -0.00000 -0.00000 -0.00000 -0.00000 0.19927 D47 -2.89187 -0.00000 -0.00001 -0.00000 -0.00001 -2.89188 D48 0.26653 -0.00000 -0.00001 -0.00000 -0.00001 0.26652 D49 -0.27039 -0.00000 -0.00001 -0.00000 -0.00001 -0.27039 D50 2.88801 0.00000 -0.00000 -0.00000 -0.00000 2.88801 D51 2.28732 -0.00000 -0.00001 -0.00000 -0.00001 2.28730 D52 -0.83747 -0.00000 -0.00001 -0.00000 -0.00001 -0.83748 D53 0.05083 0.00000 0.00001 0.00000 0.00001 0.05084 D54 3.08342 0.00000 0.00001 0.00000 0.00001 3.08343 D55 -2.52206 -0.00000 0.00001 0.00000 0.00001 -2.52205 D56 0.51052 0.00000 0.00001 0.00000 0.00001 0.51053 D57 1.21006 0.00000 0.00001 0.00000 0.00002 1.21007 D58 -2.04054 0.00000 0.00001 0.00000 0.00001 -2.04053 D59 -0.22675 -0.00000 0.00000 -0.00000 0.00000 -0.22674 D60 -2.56739 0.00000 0.00000 -0.00000 0.00000 -2.56739 D61 2.28238 -0.00000 -0.00000 -0.00000 -0.00000 2.28238 D62 -0.05826 0.00000 -0.00000 -0.00000 -0.00000 -0.05827 D63 3.13134 0.00000 0.00000 -0.00000 0.00000 3.13134 D64 -0.20466 -0.00000 0.00000 0.00000 0.00000 -0.20466 D65 -0.02725 0.00000 0.00000 0.00000 0.00000 -0.02725 D66 2.91993 -0.00000 -0.00000 0.00000 0.00000 2.91993 D67 -2.84013 -0.00000 0.00000 0.00000 0.00000 -2.84012 D68 0.47926 -0.00000 0.00000 0.00000 0.00000 0.47926 D69 0.49219 0.00000 0.00000 -0.00000 0.00000 0.49219 D70 -2.47162 0.00000 0.00000 -0.00000 0.00000 -2.47162 D71 -0.25770 -0.00000 -0.00000 0.00000 -0.00000 -0.25770 D72 2.69419 -0.00000 -0.00000 0.00000 -0.00000 2.69418 D73 2.77577 0.00000 -0.00000 -0.00000 -0.00001 2.77576 D74 -0.25339 -0.00000 -0.00000 -0.00000 -0.00000 -0.25339 D75 -0.06652 0.00000 0.00003 0.00000 0.00003 -0.06649 D76 3.05887 0.00000 0.00003 0.00000 0.00003 3.05890 D77 1.26680 0.00000 0.00003 0.00000 0.00003 1.26683 D78 -1.89099 0.00000 0.00003 0.00000 0.00003 -1.89096 D79 -2.68237 0.00000 0.00003 0.00000 0.00003 -2.68234 D80 0.44302 0.00000 0.00002 0.00000 0.00003 0.44305 D81 0.00812 -0.00000 -0.00000 0.00000 -0.00000 0.00812 D82 3.13974 -0.00000 -0.00000 0.00000 -0.00000 3.13974 D83 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12163 D84 0.00998 0.00000 0.00000 0.00000 0.00000 0.00998 D85 -2.95349 0.00000 0.00003 0.00000 0.00004 -2.95345 D86 0.18850 0.00000 0.00003 0.00000 0.00004 0.18854 D87 0.19849 0.00000 0.00004 0.00000 0.00004 0.19853 D88 -2.94270 0.00000 0.00004 0.00000 0.00004 -2.94266 D89 -3.13238 -0.00000 0.00000 0.00000 0.00000 -3.13238 D90 0.02163 0.00000 0.00000 -0.00000 0.00000 0.02164 D91 0.00881 -0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12036 0.00000 0.00000 -0.00000 0.00000 -3.12036 D93 3.13435 -0.00000 -0.00000 0.00000 -0.00000 3.13435 D94 -0.00620 0.00000 -0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 -0.00000 0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00478 0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D99 3.12460 0.00000 -0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 -0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 -0.00000 0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 -0.00000 0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 -0.00000 0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.965427D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702843 5.253443 7.299976 2 9 0 -1.095070 8.018710 3.886573 3 9 0 3.921132 9.708293 4.018136 4 8 0 3.114605 5.637904 4.848990 5 1 0 3.291257 5.419320 3.912303 6 7 0 5.239014 7.464284 0.932088 7 7 0 4.373492 6.037481 2.444585 8 7 0 4.968090 7.082800 3.068165 9 7 0 2.058781 7.509281 8.470586 10 7 0 -0.511644 9.399485 15.388725 11 6 0 4.559899 6.315737 1.166707 12 6 0 5.473102 7.920355 2.151357 13 6 0 4.956314 7.167526 4.518573 14 6 0 3.554943 6.926156 5.049158 15 6 0 2.442622 8.032169 4.944376 16 6 0 1.083252 7.559938 4.602614 17 6 0 0.139086 8.436342 4.210697 18 6 0 0.379417 9.855948 4.369384 19 6 0 1.668172 10.259554 4.336059 20 6 0 2.682278 9.397531 4.456949 21 6 0 3.103856 7.548848 6.300879 22 6 0 2.322997 6.880696 7.361966 23 6 0 1.047544 5.474351 8.868856 24 6 0 1.335541 6.724883 9.341060 25 6 0 0.939868 7.282838 10.648898 26 6 0 0.403828 6.470888 11.656245 27 6 0 0.026644 7.010272 12.875424 28 6 0 0.187910 8.381319 13.106374 29 6 0 0.728941 9.202098 12.110904 30 6 0 1.100548 8.651697 10.894309 31 6 0 -0.198962 8.944580 14.368673 32 1 0 4.193095 5.666423 0.385230 33 1 0 5.989598 8.831746 2.412232 34 1 0 0.852073 6.506184 4.686065 35 1 0 -0.453368 10.488366 4.671731 36 1 0 3.744845 8.323870 6.708296 37 1 0 0.485826 4.683669 9.344113 38 1 0 0.287402 5.404422 11.498566 39 1 0 -0.386168 6.374523 13.650255 40 1 0 0.854441 10.263523 12.292079 41 1 0 1.520026 9.281002 10.118666 42 1 0 5.344801 8.140591 4.805525 43 1 0 5.602129 6.386952 4.928653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208295 0.000000 3 F 5.961289 5.294741 0.000000 4 O 2.854509 4.931111 4.231887 0.000000 5 H 3.745251 5.098760 4.336269 0.977940 0.000000 6 N 7.611986 7.011205 4.036840 4.815693 4.105766 7 N 5.596598 5.992477 4.019397 2.743286 1.925501 8 N 5.649479 6.189316 2.981909 2.948638 2.508288 9 N 2.566286 5.587439 5.303614 4.211031 5.163804 10 N 9.355291 11.599415 12.207996 11.763724 12.728394 11 C 6.848959 6.502036 4.477511 4.013420 3.154570 12 C 6.916325 6.794228 3.014995 4.248448 3.757201 13 C 4.688815 6.143548 2.788823 2.416777 2.489217 14 C 3.360718 4.916086 2.989546 1.376066 1.905918 15 C 3.717182 3.692478 2.419360 2.488607 2.934678 16 C 3.602718 2.338434 3.607022 2.807367 3.151834 17 C 4.703172 1.342615 3.994848 4.134294 4.373516 18 C 5.614524 2.404717 3.562152 5.050067 5.326481 19 C 5.817831 3.585935 2.341109 4.869797 5.122679 20 C 5.120114 4.061383 1.350515 3.804655 4.061238 21 C 2.868783 4.866275 3.246854 2.399960 3.205512 22 C 1.742522 5.005659 4.661603 2.913113 3.869538 23 C 1.714526 5.990634 7.050763 4.523142 5.441019 24 C 2.542846 6.110097 6.627181 4.952301 5.916140 25 C 3.989468 7.100107 7.664058 6.408918 7.374513 26 C 4.706027 8.062894 9.010712 7.374341 8.331367 27 C 6.081258 9.114528 10.044795 8.708763 9.670903 28 C 6.767044 9.315699 9.914327 9.180211 10.145696 29 C 6.299633 8.506882 8.714311 8.433876 9.385730 30 C 4.982982 7.370873 7.506920 7.048777 7.999742 31 C 8.198038 10.560998 11.166560 10.608403 11.573451 32 H 7.361089 6.764418 5.441386 4.592287 3.648920 33 H 7.420955 7.281980 2.761488 4.940040 4.601729 34 H 3.020877 2.591967 4.485394 2.428890 2.780215 35 H 6.241901 2.669730 4.491319 6.024021 6.347769 36 H 3.734619 5.610706 3.030621 3.326956 4.057059 37 H 2.446276 6.588359 8.087905 5.294070 6.157612 38 H 4.433331 8.166282 9.363981 7.229416 8.159335 39 H 6.778408 9.926498 11.065468 9.500542 10.452922 40 H 7.123326 8.915846 8.841437 9.050098 9.981233 41 H 4.919315 6.875398 6.569959 6.601843 7.521222 42 H 5.274635 6.506249 2.259315 3.352478 3.524231 43 H 4.702388 6.971445 3.832245 2.599076 2.703592 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181984 6.620935 6.150782 0.000000 10 N 15.678310 14.237921 13.681766 7.618438 0.000000 11 C 1.354770 1.321040 2.090585 7.811964 15.410900 12 C 1.322655 2.200078 1.340549 7.194388 14.602497 13 C 3.609829 2.432717 1.452929 4.912321 12.370950 14 C 4.480619 2.871162 2.438413 3.779511 11.382492 15 C 4.923490 3.735773 3.286253 3.585374 10.939912 16 C 5.545472 4.219081 4.204065 3.989415 11.057478 17 C 6.140313 5.177247 5.143611 4.763541 11.238300 18 C 6.414885 5.851340 5.517195 5.014675 11.064728 19 C 5.670226 5.359323 4.752766 4.981053 11.298351 20 C 4.764345 4.266117 3.537179 4.479232 11.388804 21 C 5.778406 4.332114 3.760720 2.408604 9.954177 22 C 7.084283 5.394088 5.047187 1.301525 8.877406 23 C 9.193505 7.256053 7.183718 2.306980 7.768297 24 C 9.300248 7.567234 7.257598 1.376982 6.865846 25 C 10.626946 8.980615 8.586857 2.459327 5.390087 26 C 11.805652 10.039958 9.744848 3.737052 4.831788 27 C 13.039103 11.342126 10.982053 4.876596 3.509241 28 C 13.212413 11.691297 11.193834 5.074558 2.595219 29 C 12.178944 10.804410 10.209453 4.229186 3.510288 30 C 10.852773 9.431019 8.869490 2.845656 4.833025 31 C 14.570679 13.097422 12.564480 6.476490 1.159833 32 H 2.150652 2.100279 3.131275 8.562967 16.160915 33 H 2.150385 3.228120 2.128976 7.341927 14.525076 34 H 5.852824 4.200513 4.460010 4.096944 11.170400 35 H 7.452061 6.933191 6.600114 5.442163 10.772326 36 H 6.027936 4.878730 4.035733 2.571387 9.727512 37 H 10.054192 8.034317 8.076760 3.349824 7.731183 38 H 11.849555 9.953465 9.787618 4.091073 5.633147 39 H 13.949266 12.179286 11.880672 5.839043 3.491191 40 H 12.494383 11.279020 10.588659 4.862107 3.493131 41 H 10.075939 8.806487 8.150510 2.478996 5.649357 42 H 3.933459 3.307650 2.068636 4.962777 12.160875 43 H 4.155121 2.793255 2.085097 5.134221 12.484658 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056597 3.614556 1.517768 0.000000 15 C 4.658303 4.122774 2.692129 1.572101 0.000000 16 C 5.043864 5.040768 3.893797 2.590432 1.479084 17 C 5.771173 5.740980 4.991028 3.827761 2.451106 18 C 6.345602 5.883179 5.310165 4.373756 2.813112 19 C 5.827570 4.972149 4.517280 3.896147 2.435378 20 C 4.883504 3.909795 3.185586 2.686997 1.469433 21 C 5.477257 4.792690 2.598773 1.469024 1.584592 22 C 6.610911 6.176933 3.886066 2.620847 2.680475 23 C 8.506919 8.407930 6.088537 4.794254 4.887762 24 C 8.796814 8.380954 6.046677 4.835977 4.718628 25 C 10.195679 9.652194 7.329804 6.190552 5.946540 26 C 11.283945 10.869287 8.494515 7.334194 7.186339 27 C 12.574849 12.062245 9.703779 8.585243 8.353607 28 C 12.881637 12.172023 9.897540 8.852860 8.474895 29 C 11.949174 11.105967 8.924889 7.939424 7.460869 30 C 10.585370 9.802719 7.597348 6.570185 6.130797 31 C 14.277587 13.508670 11.258742 10.247888 9.829946 32 H 1.080214 3.136533 4.463221 4.873027 5.426483 33 H 3.150503 1.079563 2.876452 4.063520 4.430814 34 H 5.115675 5.456972 4.160555 2.759297 2.219280 35 H 7.404652 6.933254 6.349495 5.375718 3.807098 36 H 5.950304 4.890336 2.756750 2.177706 2.211851 37 H 9.280716 9.331924 7.031404 5.735405 5.865082 38 H 11.217488 10.981426 8.580651 7.388326 7.382915 39 H 13.427807 12.997896 10.609363 9.477105 9.302805 40 H 12.372927 11.386689 9.318688 8.419657 7.841556 41 H 9.908138 8.997565 6.901876 5.948621 5.402226 42 H 4.145740 2.666378 1.086333 2.176649 2.907521 43 H 3.904299 3.175114 1.092950 2.120433 3.562229 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448524 0.000000 19 C 2.775088 2.382840 1.350889 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639521 3.734484 4.059058 3.642751 2.644889 22 C 3.100381 4.137632 4.645985 4.582750 3.860397 23 C 4.748870 5.594383 6.315855 6.620392 6.126060 24 C 4.818074 5.539063 5.952756 6.136332 5.728114 25 C 6.054329 6.589556 6.809353 7.017350 6.771127 26 C 7.169475 7.705147 8.034773 8.338926 8.098546 27 C 8.358106 8.782016 8.976359 9.282952 9.144513 28 C 8.590125 8.895981 8.862629 9.090510 9.059090 29 C 7.693936 7.959119 7.776941 7.902441 7.901693 30 C 6.385739 6.755845 6.674196 6.776285 6.670663 31 C 9.946719 10.176299 10.057380 10.289252 10.331941 32 H 5.571611 6.224278 6.926020 6.563623 5.725612 33 H 5.521549 6.133459 6.029392 4.941100 3.929294 34 H 1.082038 2.111832 3.397736 3.856983 3.429582 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478730 4.387727 4.375371 3.699588 2.711155 37 H 5.577782 6.368260 7.177166 7.587427 7.136475 38 H 7.268685 7.894781 8.405343 8.762439 8.441844 39 H 9.242522 9.676375 9.941881 10.298933 10.152380 40 H 8.154115 8.316192 7.947380 7.997526 8.091983 41 H 5.794796 6.125728 5.889465 5.866690 5.780956 42 H 4.305709 5.247929 5.271405 4.269426 2.964866 43 H 4.680005 5.878801 6.294715 5.551958 4.220382 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093611 4.721439 3.029356 2.508523 1.400482 27 C 7.279006 5.973964 4.410655 3.779734 2.421918 28 C 7.450537 6.309413 5.210182 4.270647 2.794868 29 C 6.490750 5.521081 4.950604 3.765182 2.421881 30 C 5.131190 4.136214 3.768394 2.486044 1.399935 31 C 8.828702 7.727473 6.621500 5.706019 4.230254 32 H 6.302767 7.324382 9.050044 9.460066 10.887570 33 H 5.009482 6.461457 8.796817 8.608587 9.784762 34 H 2.960625 3.076414 4.312612 4.685141 6.013840 35 H 4.893744 5.287802 6.708870 6.258325 6.924091 36 H 1.085133 2.128776 4.479197 3.910620 4.947726 37 H 4.931998 3.482963 1.080081 2.211014 2.943518 38 H 6.288635 4.840918 2.738262 2.738074 2.162428 39 H 8.220257 6.865738 5.072240 4.653622 3.404636 40 H 6.951532 6.156800 5.889984 4.632703 3.404676 41 H 4.481559 3.742409 4.034334 2.678143 2.147181 42 H 2.758275 4.153797 6.487365 6.216870 7.367781 43 H 3.078047 4.113090 6.091164 6.147138 7.433741 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720983 32 H 11.918116 13.235187 13.610278 12.727639 11.354138 33 H 11.055599 12.180024 12.174857 11.039743 9.791877 34 H 6.984667 8.246274 8.652100 7.900085 6.573222 35 H 8.102984 8.923459 8.717459 7.641573 6.671468 36 H 6.251251 7.320111 7.320553 6.249411 4.962104 37 H 2.923496 4.253714 5.283557 5.303813 4.304211 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392692 2.145006 1.083332 42 H 8.610081 9.730554 9.775253 8.706407 7.439637 43 H 8.502345 9.727576 10.008316 9.124568 7.809120 31 32 33 34 35 31 C 0.000000 32 H 15.019094 0.000000 33 H 13.463562 4.165985 0.000000 34 H 10.040087 5.510427 6.080520 0.000000 35 H 9.822357 7.950776 7.025776 4.190723 0.000000 36 H 8.638303 6.873435 4.873707 3.970079 5.143698 37 H 6.623481 9.745319 9.774918 5.015287 7.510509 38 H 4.583316 11.782585 11.261575 6.924081 8.544056 39 H 2.675138 14.051048 13.152243 9.050263 9.876341 40 H 2.676101 13.192914 11.226362 8.483457 7.735025 41 H 4.596810 10.721486 8.920092 6.136687 5.917864 42 H 11.083029 5.194896 2.573191 4.782276 6.256893 43 H 11.371372 4.811157 3.529805 4.757741 7.318241 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589672 2.280466 0.000000 39 H 8.309995 4.707676 2.454498 0.000000 40 H 6.579918 6.321483 4.956013 4.302101 0.000000 41 H 4.182887 4.775455 4.295504 4.955130 2.476302 42 H 2.492787 7.493913 8.823872 10.686078 8.984357 43 H 3.219982 6.969506 8.507376 10.579518 9.580626 41 42 43 41 H 0.000000 42 H 6.645217 0.000000 43 H 7.209392 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251286 0.0642730 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1503870409 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1162612717 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000012 0.000008 -0.000006 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000017 0.000018 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2861 1721. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2299 1930. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001629 -0.000000406 0.000000115 2 9 -0.000000128 -0.000002555 -0.000000120 3 9 -0.000001395 0.000001108 -0.000000073 4 8 0.000001643 0.000000579 0.000000118 5 1 0.000001695 0.000000606 0.000000224 6 7 0.000000518 0.000001894 0.000000081 7 7 0.000001270 0.000001448 0.000000249 8 7 0.000000530 0.000001796 0.000000140 9 7 -0.000000149 0.000000042 0.000000025 10 7 -0.000001794 -0.000001432 -0.000000378 11 6 0.000001218 0.000001356 0.000000310 12 6 0.000000040 0.000002043 0.000000188 13 6 0.000000442 0.000001913 0.000000162 14 6 0.000000417 0.000000722 0.000000096 15 6 -0.000000038 0.000000170 0.000000052 16 6 0.000000081 -0.000000881 -0.000000166 17 6 -0.000000455 -0.000001774 -0.000000261 18 6 -0.000001475 -0.000001294 -0.000000146 19 6 -0.000001837 -0.000000674 -0.000000118 20 6 -0.000001326 0.000000239 -0.000000270 21 6 0.000000184 0.000000730 -0.000000048 22 6 0.000000477 0.000000141 0.000000136 23 6 0.000001602 -0.000000677 0.000000129 24 6 0.000000457 -0.000000417 0.000000012 25 6 0.000000074 -0.000000637 -0.000000043 26 6 0.000000542 -0.000000945 -0.000000158 27 6 0.000000111 -0.000001435 -0.000000099 28 6 -0.000000892 -0.000001122 -0.000000306 29 6 -0.000001395 -0.000000538 -0.000000406 30 6 -0.000000878 -0.000000666 -0.000000134 31 6 -0.000001492 -0.000001039 0.000000287 32 1 0.000001748 0.000001061 0.000000236 33 1 -0.000000655 0.000002501 0.000000129 34 1 0.000000900 -0.000001125 0.000000015 35 1 -0.000001972 -0.000002105 -0.000000232 36 1 -0.000000572 0.000001189 0.000000072 37 1 0.000002025 -0.000001072 0.000000100 38 1 0.000001364 -0.000001049 0.000000070 39 1 0.000000520 -0.000001424 -0.000000014 40 1 -0.000002278 -0.000000575 -0.000000220 41 1 -0.000001445 -0.000000264 -0.000000130 42 1 -0.000000320 0.000002181 0.000000145 43 1 0.000001010 0.000002388 0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002555 RMS 0.000001011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000439 RMS 0.000000079 Search for a local minimum. Step number 223 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 223 DE= -1.34D-10 DEPred=-3.97D-11 R= 3.38D+00 Trust test= 3.38D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.39699967D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846804D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 -0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 0.00000 0.00000 -0.00001 -0.00001 2.97083 R22 2.77605 0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99445 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54457 -0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73731 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 -0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 -0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86583 0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 -0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 -0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 -0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 0.00000 0.00000 -0.00000 -0.00000 2.27751 A8 1.94977 -0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 -0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 -0.00000 0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 -0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 -0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 -0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00702 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 0.00000 0.00000 -0.00001 -0.00001 2.11061 A26 2.02757 -0.00000 0.00000 0.00001 0.00001 2.02758 A27 2.16568 0.00000 0.00000 0.00000 0.00000 2.16568 A28 1.94971 -0.00000 0.00000 -0.00000 -0.00000 1.94970 A29 2.07594 -0.00000 0.00000 -0.00001 -0.00001 2.07594 A30 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A31 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A32 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A33 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A34 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A35 2.07580 0.00000 0.00000 -0.00000 -0.00000 2.07580 A36 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A37 2.03576 -0.00000 0.00000 -0.00001 -0.00001 2.03575 A38 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A39 2.16897 0.00000 0.00000 0.00000 0.00000 2.16898 A40 2.12817 0.00000 0.00000 0.00001 0.00001 2.12818 A41 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 A42 2.11560 0.00000 0.00000 0.00000 0.00000 2.11561 A43 2.10084 -0.00000 0.00000 -0.00001 -0.00001 2.10084 A44 2.19279 -0.00000 0.00000 -0.00000 -0.00000 2.19278 A45 2.02782 0.00000 0.00000 0.00000 0.00000 2.02782 A46 2.13211 -0.00000 0.00000 -0.00000 -0.00000 2.13210 A47 1.92843 -0.00000 0.00000 0.00000 0.00000 1.92843 A48 1.94508 0.00000 0.00000 0.00000 0.00000 1.94508 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19564 -0.00000 0.00000 -0.00000 -0.00000 2.19564 A51 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A52 1.93193 0.00000 0.00000 -0.00000 -0.00000 1.93193 A53 2.10260 -0.00000 0.00000 0.00000 0.00000 2.10260 A54 2.24860 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99686 0.00000 0.00000 0.00000 0.00000 1.99686 A56 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A57 2.20841 -0.00000 0.00000 -0.00000 -0.00000 2.20841 A58 2.11860 0.00000 0.00000 -0.00000 -0.00000 2.11860 A59 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 0.00000 0.00000 0.00000 0.00000 2.07686 A61 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A62 2.10217 0.00000 0.00000 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3.12251 -0.00000 0.00000 -0.00000 -0.00000 3.12251 D5 -0.85005 -0.00000 0.00000 -0.00001 -0.00001 -0.85007 D6 1.68446 0.00000 0.00000 -0.00001 -0.00001 1.68445 D7 2.90723 -0.00000 0.00000 -0.00001 -0.00001 2.90723 D8 -0.00806 -0.00000 0.00000 -0.00000 -0.00000 -0.00806 D9 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D10 0.00716 0.00000 0.00000 -0.00000 -0.00000 0.00716 D11 -3.13135 -0.00000 0.00000 -0.00000 -0.00000 -3.13135 D12 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D13 3.11910 0.00000 0.00000 0.00001 0.00001 3.11911 D14 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13676 -0.00000 0.00000 0.00000 0.00000 -3.13676 D16 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D17 3.13432 0.00000 0.00000 0.00000 0.00000 3.13432 D18 -3.12111 -0.00000 0.00000 -0.00001 -0.00001 -3.12112 D19 0.01754 -0.00000 0.00000 -0.00001 -0.00001 0.01753 D20 -0.84123 0.00000 0.00000 0.00002 0.00002 -0.84121 D21 -2.99319 0.00000 0.00000 0.00002 0.00002 -2.99317 D22 1.21680 0.00000 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0.00000 -2.58419 D41 2.44758 0.00000 0.00000 0.00002 0.00002 2.44760 D42 -0.10266 0.00000 0.00000 0.00001 0.00001 -0.10265 D43 0.07934 0.00000 0.00000 -0.00001 -0.00001 0.07933 D44 2.67346 0.00000 0.00000 -0.00000 -0.00000 2.67345 D45 -2.39485 0.00000 0.00000 -0.00001 -0.00001 -2.39486 D46 0.19927 0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89188 -0.00000 0.00000 -0.00003 -0.00003 -2.89191 D48 0.26652 -0.00000 0.00000 -0.00002 -0.00002 0.26650 D49 -0.27039 -0.00000 0.00000 -0.00002 -0.00002 -0.27041 D50 2.88801 0.00000 0.00000 -0.00001 -0.00001 2.88800 D51 2.28730 -0.00000 0.00000 -0.00003 -0.00003 2.28727 D52 -0.83748 -0.00000 0.00000 -0.00002 -0.00002 -0.83750 D53 0.05084 0.00000 0.00000 0.00004 0.00004 0.05088 D54 3.08343 0.00000 0.00000 0.00003 0.00003 3.08346 D55 -2.52205 0.00000 0.00000 0.00003 0.00003 -2.52203 D56 0.51053 0.00000 0.00000 0.00002 0.00002 0.51055 D57 1.21007 0.00000 0.00000 0.00004 0.00004 1.21012 D58 -2.04053 0.00000 0.00000 0.00004 0.00004 -2.04049 D59 -0.22674 0.00000 0.00000 0.00001 0.00001 -0.22673 D60 -2.56739 0.00000 0.00000 0.00001 0.00001 -2.56737 D61 2.28238 -0.00000 0.00000 -0.00000 -0.00000 2.28238 D62 -0.05827 0.00000 0.00000 -0.00000 -0.00000 -0.05827 D63 3.13134 0.00000 0.00000 0.00001 0.00001 3.13135 D64 -0.20466 -0.00000 0.00000 0.00001 0.00001 -0.20465 D65 -0.02725 0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 -0.00000 0.00000 0.00001 0.00001 -2.84012 D68 0.47926 -0.00000 0.00000 0.00001 0.00001 0.47927 D69 0.49219 0.00000 0.00000 0.00001 0.00001 0.49219 D70 -2.47162 0.00000 0.00000 0.00001 0.00001 -2.47161 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 0.00000 -0.00001 -0.00001 2.69418 D73 2.77576 0.00000 0.00000 -0.00002 -0.00002 2.77575 D74 -0.25339 -0.00000 0.00000 -0.00001 -0.00001 -0.25340 D75 -0.06649 0.00000 0.00000 0.00004 0.00004 -0.06645 D76 3.05890 0.00000 0.00000 0.00004 0.00004 3.05894 D77 1.26683 0.00000 0.00000 0.00003 0.00003 1.26686 D78 -1.89096 0.00000 0.00000 0.00003 0.00003 -1.89093 D79 -2.68234 0.00000 0.00000 0.00004 0.00004 -2.68231 D80 0.44305 0.00000 0.00000 0.00003 0.00003 0.44308 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13974 -0.00000 0.00000 -0.00001 -0.00001 3.13973 D83 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12163 D84 0.00998 -0.00000 0.00000 -0.00000 -0.00000 0.00998 D85 -2.95345 -0.00000 0.00000 0.00001 0.00001 -2.95344 D86 0.18854 0.00000 0.00000 0.00001 0.00001 0.18855 D87 0.19853 0.00000 0.00000 0.00001 0.00001 0.19855 D88 -2.94266 0.00000 0.00000 0.00002 0.00002 -2.94264 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02164 0.00000 0.00000 0.00000 0.00000 0.02164 D91 0.00882 0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12036 -0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 -0.00000 0.00000 -0.00001 -0.00001 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 0.00000 0.00000 0.00000 0.00000 3.12460 D100 -0.01075 0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000341 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-5.464055D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702908 5.253415 7.299993 2 9 0 -1.095093 8.018761 3.886714 3 9 0 3.921128 9.708277 4.018083 4 8 0 3.114604 5.637895 4.848974 5 1 0 3.291234 5.419320 3.912281 6 7 0 5.239020 7.464272 0.932061 7 7 0 4.373454 6.037492 2.444554 8 7 0 4.968082 7.082792 3.068137 9 7 0 2.058803 7.509272 8.470580 10 7 0 -0.511749 9.399519 15.388661 11 6 0 4.559871 6.315745 1.166677 12 6 0 5.473121 7.920334 2.151332 13 6 0 4.956318 7.167511 4.518546 14 6 0 3.554952 6.926144 5.049144 15 6 0 2.442641 8.032164 4.944386 16 6 0 1.083254 7.559951 4.602659 17 6 0 0.139081 8.436372 4.210799 18 6 0 0.379433 9.855974 4.369509 19 6 0 1.668191 10.259561 4.336135 20 6 0 2.682294 9.397528 4.456961 21 6 0 3.103890 7.548831 6.300878 22 6 0 2.323035 6.880679 7.361968 23 6 0 1.047599 5.474328 8.868867 24 6 0 1.335571 6.724871 9.341058 25 6 0 0.939875 7.282835 10.648886 26 6 0 0.403854 6.470885 11.656243 27 6 0 0.026643 7.010278 12.875409 28 6 0 0.187862 8.381334 13.106336 29 6 0 0.728876 9.202114 12.110856 30 6 0 1.100510 8.651703 10.894273 31 6 0 -0.199041 8.944605 14.368622 32 1 0 4.193047 5.666444 0.385198 33 1 0 5.989645 8.831708 2.412210 34 1 0 0.852069 6.506197 4.686098 35 1 0 -0.453330 10.488393 4.671911 36 1 0 3.744890 8.323845 6.708292 37 1 0 0.485890 4.683643 9.344130 38 1 0 0.287464 5.404412 11.498581 39 1 0 -0.386154 6.374529 13.650248 40 1 0 0.854338 10.263546 12.292012 41 1 0 1.519973 9.281008 10.118623 42 1 0 5.344811 8.140574 4.805498 43 1 0 5.602136 6.386934 4.928617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208303 0.000000 3 F 5.961310 5.294732 0.000000 4 O 2.854506 4.931127 4.231887 0.000000 5 H 3.745250 5.098785 4.336255 0.977940 0.000000 6 N 7.611999 7.011307 4.036822 4.815703 4.105778 7 N 5.596595 5.992516 4.019360 2.743285 1.925502 8 N 5.649477 6.189361 2.981892 2.948641 2.508294 9 N 2.566286 5.587349 5.303641 4.211033 5.163804 10 N 9.355289 11.599206 12.208021 11.763727 12.728392 11 C 6.848967 6.502113 4.477475 4.013426 3.154578 12 C 6.916334 6.794312 3.014993 4.248458 3.757212 13 C 4.688804 6.143567 2.788830 2.416778 2.489224 14 C 3.360715 4.916093 2.989554 1.376067 1.905918 15 C 3.717194 3.692480 2.419363 2.488606 2.934673 16 C 3.602733 2.338435 3.607016 2.807375 3.151840 17 C 4.703178 1.342615 3.994842 4.134305 4.373532 18 C 5.614523 2.404718 3.562151 5.050073 5.326494 19 C 5.817831 3.585931 2.341110 4.869796 5.122680 20 C 5.120126 4.061383 1.350514 3.804655 4.061233 21 C 2.868783 4.866259 3.246881 2.399962 3.205512 22 C 1.742523 5.005619 4.661628 2.913115 3.869538 23 C 1.714526 5.990586 7.050787 4.523142 5.441017 24 C 2.542846 6.110004 6.627208 4.952302 5.916139 25 C 3.989467 7.099975 7.664084 6.408920 7.374511 26 C 4.706027 8.062775 9.010738 7.374344 8.331368 27 C 6.081258 9.114382 10.044821 8.708766 9.670903 28 C 6.767042 9.315517 9.914353 9.180213 10.145693 29 C 6.299632 8.506685 8.714336 8.433877 9.385725 30 C 4.982981 7.370697 7.506945 7.048777 7.999737 31 C 8.198037 10.560800 11.166586 10.608406 11.573449 32 H 7.361099 6.764498 5.441343 4.592292 3.648925 33 H 7.420964 7.282070 2.761515 4.940052 4.601741 34 H 3.020899 2.591969 4.485386 2.428897 2.780219 35 H 6.241888 2.669734 4.491320 6.024022 6.347779 36 H 3.734613 5.610687 3.030666 3.326958 4.057061 37 H 2.446277 6.588316 8.087928 5.294069 6.157610 38 H 4.433331 8.166198 9.364006 7.229420 8.159338 39 H 6.778408 9.926363 11.065494 9.500546 10.452923 40 H 7.123324 8.915626 8.841461 9.050098 9.981227 41 H 4.919313 6.875211 6.569984 6.601842 7.521215 42 H 5.274623 6.506255 2.259333 3.352479 3.524236 43 H 4.702367 6.971462 3.832255 2.599079 2.703605 6 7 8 9 10 6 N 0.000000 7 N 2.252230 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181997 6.620932 6.150787 0.000000 10 N 15.678323 14.237920 13.681780 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811968 15.410900 12 C 1.322655 2.200077 1.340549 7.194403 14.602519 13 C 3.609828 2.432718 1.452929 4.912328 12.370975 14 C 4.480629 2.871156 2.438415 3.779514 11.382498 15 C 4.923514 3.735762 3.286255 3.585358 10.939879 16 C 5.545524 4.219089 4.204085 3.989371 11.057391 17 C 6.140398 5.177273 5.143647 4.763464 11.238142 18 C 6.414973 5.851364 5.517229 5.014587 11.064550 19 C 5.670289 5.359328 4.752785 4.980995 11.298237 20 C 4.764372 4.266104 3.537183 4.479217 11.388766 21 C 5.778419 4.332110 3.760721 2.408605 9.954180 22 C 7.084296 5.394084 5.047189 1.301525 8.877407 23 C 9.193518 7.256050 7.183719 2.306981 7.768295 24 C 9.300261 7.567232 7.257602 1.376983 6.865846 25 C 10.626959 8.980613 8.586863 2.459327 5.390087 26 C 11.805665 10.039958 9.744854 3.737051 4.831788 27 C 13.039116 11.342126 10.982061 4.876596 3.509242 28 C 13.212425 11.691295 11.193845 5.074559 2.595220 29 C 12.178955 10.804405 10.209464 4.229188 3.510289 30 C 10.852784 9.431014 8.869499 2.845657 4.833025 31 C 14.570692 13.097420 12.564493 6.476491 1.159833 32 H 2.150653 2.100279 3.131275 8.562968 16.160906 33 H 2.150385 3.228120 2.128975 7.341949 14.525110 34 H 5.852867 4.200519 4.460025 4.096910 11.170325 35 H 7.452157 6.933216 6.600146 5.442046 10.772084 36 H 6.027946 4.878726 4.035733 2.571396 9.727531 37 H 10.054205 8.034315 8.076760 3.349824 7.731179 38 H 11.849568 9.953467 9.787621 4.091071 5.633148 39 H 13.949280 12.179288 11.880680 5.839042 3.491192 40 H 12.494393 11.279014 10.588672 4.862110 3.493132 41 H 10.075949 8.806479 8.150519 2.478998 5.649358 42 H 3.933457 3.307649 2.068635 4.962783 12.160904 43 H 4.155114 2.793267 2.085097 5.134233 12.484702 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537229 0.000000 14 C 4.056600 3.614568 1.517768 0.000000 15 C 4.658309 4.122799 2.692125 1.572097 0.000000 16 C 5.043896 5.040815 3.893804 2.590434 1.479086 17 C 5.771232 5.741053 4.991041 3.827765 2.451107 18 C 6.345661 5.883254 5.310172 4.373754 2.813111 19 C 5.827603 4.972207 4.517281 3.896141 2.435373 20 C 4.883508 3.909827 3.185585 2.686996 1.469434 21 C 5.477262 4.792703 2.598769 1.469025 1.584591 22 C 6.610917 6.176946 3.886065 2.620847 2.680471 23 C 8.506925 8.407941 6.088534 4.794254 4.887762 24 C 8.796818 8.380967 6.046682 4.835978 4.718616 25 C 10.195681 9.652209 7.329814 6.190554 5.946521 26 C 11.283950 10.869301 8.494523 7.334196 7.186324 27 C 12.574853 12.062261 9.703792 8.585247 8.353587 28 C 12.881637 12.172042 9.897559 8.852865 8.474867 29 C 11.949171 11.105987 8.924911 7.939428 7.460835 30 C 10.585368 9.802737 7.597367 6.570188 6.130767 31 C 14.277587 13.508691 11.258765 10.247893 9.829916 32 H 1.080213 3.136533 4.463222 4.873028 5.426486 33 H 3.150503 1.079563 2.876450 4.063536 4.430849 34 H 5.115701 5.457009 4.160561 2.759299 2.219281 35 H 7.404718 6.933331 6.349494 5.375709 3.807092 36 H 5.950307 4.890346 2.756747 2.177709 2.211853 37 H 9.280723 9.331934 7.031400 5.735404 5.865084 38 H 11.217496 10.981437 8.580653 7.388327 7.382908 39 H 13.427813 12.997911 10.609374 9.477108 9.302788 40 H 12.372922 11.386712 9.318715 8.419662 7.841516 41 H 9.908133 8.997585 6.901898 5.948625 5.402189 42 H 4.145739 2.666377 1.086333 2.176649 2.907513 43 H 3.904303 3.175102 1.092950 2.120433 3.562224 16 17 18 19 20 16 C 0.000000 17 C 1.346525 0.000000 18 C 2.412767 1.448526 0.000000 19 C 2.775083 2.382836 1.350887 0.000000 20 C 2.440255 2.729899 2.349679 1.336453 0.000000 21 C 2.639516 3.734468 4.059034 3.642733 2.644891 22 C 3.100364 4.137596 4.645942 4.582721 3.860396 23 C 4.748855 5.594346 6.315813 6.620367 6.126062 24 C 4.818034 5.538988 5.952672 6.136280 5.728103 25 C 6.054272 6.589452 6.809237 7.017276 6.771106 26 C 7.169428 7.705055 8.034669 8.338861 8.098530 27 C 8.358048 8.781905 8.976234 9.282873 9.144490 28 C 8.590048 8.895841 8.862472 9.090409 9.059058 29 C 7.693848 7.958965 7.776766 7.902328 7.901654 30 C 6.385659 6.755705 6.674037 6.776183 6.670629 31 C 9.946637 10.176149 10.057211 10.289143 10.331905 32 H 5.571639 6.224337 6.926078 6.563652 5.725611 33 H 5.521603 6.133540 6.029479 4.941175 3.929342 34 H 1.082038 2.111833 3.397738 3.856978 3.429580 35 H 3.307818 2.185033 1.088529 2.160084 3.326910 36 H 3.478726 4.387710 4.375343 3.699568 2.711161 37 H 5.577772 6.368229 7.177129 7.587405 7.136478 38 H 7.268657 7.894717 8.405267 8.762392 8.441836 39 H 9.242470 9.676273 9.941765 10.298860 10.152360 40 H 8.154017 8.316019 7.947183 7.997397 8.091937 41 H 5.794706 6.125574 5.889289 5.866575 5.780915 42 H 4.305709 5.247932 5.271400 4.269419 2.964862 43 H 4.680012 5.878812 6.294717 5.551954 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889276 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093611 4.721438 3.029355 2.508522 1.400482 27 C 7.279007 5.973963 4.410654 3.779733 2.421918 28 C 7.450540 6.309413 5.210180 4.270647 2.794868 29 C 6.490753 5.521081 4.950602 3.765181 2.421881 30 C 5.131193 4.136215 3.768392 2.486044 1.399935 31 C 8.828705 7.727474 6.621498 5.706019 4.230254 32 H 6.302771 7.324387 9.050050 9.460067 10.887568 33 H 5.009500 6.461474 8.796831 8.608606 9.784785 34 H 2.960625 3.076403 4.312603 4.685109 6.013793 35 H 4.893707 5.287741 6.708806 6.258211 6.923933 36 H 1.085133 2.128777 4.479197 3.910626 4.947736 37 H 4.931999 3.482963 1.080081 2.211013 2.943516 38 H 6.288633 4.840917 2.738263 2.738073 2.162428 39 H 8.220258 6.865738 5.072239 4.653622 3.404636 40 H 6.951536 6.156801 5.889981 4.632703 3.404676 41 H 4.481563 3.742410 4.034332 2.678142 2.147181 42 H 2.758269 4.153794 6.487362 6.216874 7.367792 43 H 3.078041 4.113087 6.091159 6.147146 7.433760 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399684 0.000000 29 C 2.787817 2.425246 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454557 3.720984 32 H 11.918119 13.235187 13.610272 12.727627 11.354128 33 H 11.055618 12.180047 12.174886 11.039775 9.791907 34 H 6.984630 8.246225 8.652035 7.900011 6.573154 35 H 8.102841 8.923286 8.717244 7.641336 6.671255 36 H 6.251256 7.320120 7.320568 6.249432 4.962124 37 H 2.923496 4.253712 5.283553 5.303809 4.304208 38 H 1.084329 2.131311 3.384799 3.871984 3.401637 39 H 2.146964 1.083953 2.156989 3.407089 3.871833 40 H 3.871876 3.407226 2.156394 1.084066 2.147630 41 H 3.392166 3.871191 3.392692 2.145006 1.083332 42 H 8.610088 9.730568 9.775275 8.706433 7.439659 43 H 8.502359 9.727598 10.008350 9.124607 7.809152 31 32 33 34 35 31 C 0.000000 32 H 15.019086 0.000000 33 H 13.463594 4.165985 0.000000 34 H 10.040017 5.510451 6.080564 0.000000 35 H 9.822125 7.950845 7.025866 4.190723 0.000000 36 H 8.638321 6.873438 4.873723 3.970079 5.143653 37 H 6.623477 9.745326 9.774931 5.015281 7.510451 38 H 4.583317 11.782594 11.261588 6.924061 8.543948 39 H 2.675138 14.051051 13.152264 9.050222 9.876179 40 H 2.676102 13.192898 11.226399 8.483373 7.734759 41 H 4.596811 10.721472 8.920126 6.136611 5.917632 42 H 11.083055 5.194895 2.573189 4.782277 6.256879 43 H 11.371412 4.811164 3.529786 4.757749 7.318233 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589670 2.280469 0.000000 39 H 8.310001 4.707676 2.454498 0.000000 40 H 6.579944 6.321478 4.956013 4.302102 0.000000 41 H 4.182914 4.775451 4.295504 4.955130 2.476303 42 H 2.492782 7.493909 8.823871 10.686088 8.984390 43 H 3.219973 6.969499 8.507379 10.579537 9.580673 41 42 43 41 H 0.000000 42 H 6.645244 0.000000 43 H 7.209429 1.776690 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251305 0.0642733 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1517020284 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1175762259 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000027 -0.000015 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2355 1846. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1515. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3252 241. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001580 -0.000000402 0.000000018 2 9 -0.000000205 -0.000002685 -0.000000249 3 9 -0.000001440 0.000000971 -0.000000032 4 8 0.000001529 0.000000562 0.000000100 5 1 0.000001773 0.000000689 0.000000285 6 7 0.000000333 0.000002075 -0.000000097 7 7 0.000001414 0.000001188 0.000000415 8 7 0.000000561 0.000001772 0.000000058 9 7 -0.000000091 0.000000026 0.000000058 10 7 -0.000001704 -0.000001395 -0.000000155 11 6 0.000001389 0.000001510 0.000000473 12 6 0.000000000 0.000001847 0.000000158 13 6 0.000000141 0.000001896 0.000000065 14 6 0.000000803 0.000001007 0.000000121 15 6 -0.000000254 -0.000000011 -0.000000124 16 6 0.000000148 -0.000000928 0.000000007 17 6 -0.000000540 -0.000001408 -0.000000089 18 6 -0.000001506 -0.000001709 -0.000000343 19 6 -0.000001855 -0.000000388 -0.000000366 20 6 -0.000001052 0.000000363 0.000000251 21 6 0.000000028 0.000000502 0.000000124 22 6 0.000000459 0.000000069 0.000000128 23 6 0.000001565 -0.000000581 -0.000000052 24 6 0.000000544 -0.000000354 0.000000002 25 6 0.000000005 -0.000000530 -0.000000052 26 6 0.000000579 -0.000000902 -0.000000078 27 6 0.000000106 -0.000000837 0.000000061 28 6 -0.000000853 -0.000001129 -0.000000135 29 6 -0.000001565 -0.000000799 0.000000111 30 6 -0.000000990 -0.000000718 -0.000000169 31 6 -0.000001456 -0.000001331 -0.000000511 32 1 0.000001757 0.000001089 0.000000218 33 1 -0.000000706 0.000002539 0.000000110 34 1 0.000000886 -0.000001166 -0.000000018 35 1 -0.000001972 -0.000002052 -0.000000335 36 1 -0.000000499 0.000001169 0.000000003 37 1 0.000002042 -0.000001106 0.000000071 38 1 0.000001354 -0.000001106 0.000000048 39 1 0.000000563 -0.000001402 -0.000000065 40 1 -0.000002230 -0.000000659 -0.000000238 41 1 -0.000001384 -0.000000256 -0.000000189 42 1 -0.000000290 0.000002256 0.000000155 43 1 0.000001030 0.000002326 0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002685 RMS 0.000001013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000079 Search for a local minimum. Step number 224 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 224 DE= 7.73D-11 DEPred=-5.46D-11 R=-1.41D+00 Trust test=-1.41D+00 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-8.13670061D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846818D-03 Quartic linear search produced a step of -0.83656. Iteration 1 RMS(Cart)= 0.00004312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 -0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 -0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 -0.00000 0.00000 0.00000 2.56015 R8 2.49946 -0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 -0.00000 0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 0.00000 2.45953 R14 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 -0.00000 0.00000 2.19177 R16 2.04131 -0.00000 0.00000 -0.00000 0.00000 2.04131 R17 2.04008 0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 -0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 -0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97083 -0.00000 0.00001 0.00000 0.00001 2.97084 R22 2.77605 -0.00000 -0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 0.00000 -0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 -0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 0.00000 -0.00000 0.00000 0.00000 2.04476 R28 2.73732 -0.00000 -0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 -0.00000 -0.00000 0.00000 -0.00000 2.79147 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 0.00000 0.00000 -0.00000 0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 0.00000 0.00000 -0.00000 0.00000 2.78907 R37 2.64653 -0.00000 0.00000 -0.00000 0.00000 2.64653 R38 2.64549 -0.00000 -0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 0.00000 0.00000 -0.00000 0.00000 2.04908 R41 2.64502 -0.00000 -0.00000 0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 -0.00000 0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 -0.00000 0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 -0.00000 0.00000 -0.00000 2.71249 R45 2.61926 0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 -0.00000 -0.00000 0.00000 -0.00000 2.04859 R47 2.04720 0.00000 0.00000 -0.00000 0.00000 2.04720 A1 1.55395 -0.00000 -0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 -0.00000 0.00000 0.00000 0.00000 1.86583 A3 1.79405 -0.00000 -0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 -0.00000 -0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 -0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94977 -0.00000 0.00000 -0.00000 0.00000 1.94977 A9 2.00075 0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 -0.00000 -0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 -0.00000 0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 0.00000 0.00000 -0.00000 0.00000 1.92659 A13 2.21247 -0.00000 -0.00000 0.00000 -0.00000 2.21247 A14 2.14412 -0.00000 0.00000 -0.00000 0.00000 2.14412 A15 1.92537 -0.00000 -0.00000 0.00000 -0.00000 1.92537 A16 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 -0.00000 -0.00000 -0.00000 -0.00000 1.90511 A18 1.96091 -0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87636 0.00000 -0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 0.00000 -0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 0.00000 -0.00000 -0.00000 -0.00000 2.00702 A23 2.00702 -0.00000 -0.00000 0.00000 -0.00000 2.00702 A24 2.11542 -0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 -0.00000 0.00001 0.00000 0.00001 2.11061 A26 2.02758 0.00000 -0.00000 -0.00000 -0.00001 2.02757 A27 2.16568 -0.00000 -0.00000 -0.00000 -0.00000 2.16568 A28 1.94970 0.00000 0.00000 0.00000 0.00000 1.94971 A29 2.07594 0.00000 0.00001 0.00000 0.00001 2.07594 A30 2.09361 -0.00000 -0.00000 0.00000 -0.00000 2.09361 A31 2.09889 -0.00000 0.00000 0.00000 0.00000 2.09889 A32 2.08227 0.00000 0.00000 0.00000 0.00000 2.08227 A33 2.10190 -0.00000 -0.00000 -0.00000 -0.00000 2.10190 A34 2.10872 -0.00000 -0.00000 -0.00000 -0.00000 2.10872 A35 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A36 2.08248 0.00000 0.00000 -0.00000 0.00000 2.08248 A37 2.03575 0.00000 0.00000 0.00000 0.00001 2.03576 A38 2.06335 -0.00000 -0.00000 -0.00000 -0.00000 2.06335 A39 2.16898 -0.00000 -0.00000 -0.00000 -0.00000 2.16897 A40 2.12818 -0.00000 -0.00001 -0.00000 -0.00001 2.12817 A41 2.06145 -0.00000 -0.00000 -0.00000 -0.00000 2.06145 A42 2.11561 0.00000 -0.00000 -0.00000 -0.00000 2.11560 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0.00000 0.00000 2.10765 A62 2.10217 -0.00000 0.00000 0.00000 0.00000 2.10217 A63 2.07330 -0.00000 -0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 0.00000 0.00000 -0.00000 0.00000 2.08883 A65 2.09943 -0.00000 -0.00000 0.00000 -0.00000 2.09943 A66 2.09491 -0.00000 0.00000 -0.00000 0.00000 2.09491 A67 2.09649 -0.00000 -0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 -0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.09410 0.00000 0.00000 -0.00000 0.00000 2.09410 A70 2.08892 0.00000 0.00000 -0.00000 0.00000 2.08892 A71 2.09471 -0.00000 0.00000 -0.00000 0.00000 2.09471 A72 2.09956 -0.00000 -0.00000 0.00000 -0.00000 2.09956 A73 2.10759 0.00000 -0.00000 0.00000 0.00000 2.10759 A74 2.07937 -0.00000 -0.00000 -0.00000 -0.00000 2.07937 A75 2.09622 0.00000 0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 -0.00000 0.00000 0.00000 0.00000 3.14138 A77 3.14158 0.00000 0.00000 -0.00000 0.00000 3.14158 D1 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D2 3.13356 -0.00000 0.00000 0.00000 0.00000 3.13356 D3 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0.00000 0.00000 -0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 -0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 -0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 -0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 -0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12460 -0.00000 -0.00000 0.00000 0.00000 3.12460 D100 -0.01075 -0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 -0.00000 0.00000 -0.00419 D105 0.00326 -0.00000 -0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 -0.00000 0.00000 -0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 0.00000 0.00000 0.00088 D110 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 0.00000 0.00000 -3.13899 D112 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.365361D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702869 5.253431 7.299987 2 9 0 -1.095069 8.018719 3.886600 3 9 0 3.921143 9.708290 4.018150 4 8 0 3.114604 5.637901 4.848986 5 1 0 3.291247 5.419320 3.912298 6 7 0 5.238996 7.464294 0.932078 7 7 0 4.373475 6.037487 2.444573 8 7 0 4.968082 7.082800 3.068155 9 7 0 2.058795 7.509275 8.470590 10 7 0 -0.511692 9.399502 15.388700 11 6 0 4.559876 6.315749 1.166696 12 6 0 5.473094 7.920357 2.151349 13 6 0 4.956316 7.167517 4.518564 14 6 0 3.554947 6.926151 5.049157 15 6 0 2.442629 8.032168 4.944385 16 6 0 1.083256 7.559942 4.602631 17 6 0 0.139091 8.436348 4.210715 18 6 0 0.379427 9.855953 4.369400 19 6 0 1.668184 10.259556 4.336069 20 6 0 2.682287 9.397530 4.456958 21 6 0 3.103870 7.548841 6.300882 22 6 0 2.323015 6.880688 7.361972 23 6 0 1.047571 5.474340 8.868866 24 6 0 1.335559 6.724876 9.341065 25 6 0 0.939876 7.282835 10.648899 26 6 0 0.403834 6.470887 11.656247 27 6 0 0.026637 7.010276 12.875419 28 6 0 0.187891 8.381325 13.106362 29 6 0 0.728926 9.202102 12.110892 30 6 0 1.100546 8.651696 10.894303 31 6 0 -0.198997 8.944592 14.368655 32 1 0 4.193064 5.666441 0.385217 33 1 0 5.989596 8.831743 2.412226 34 1 0 0.852072 6.506189 4.686089 35 1 0 -0.453354 10.488373 4.671750 36 1 0 3.744862 8.323861 6.708296 37 1 0 0.485857 4.683656 9.344125 38 1 0 0.287414 5.404419 11.498572 39 1 0 -0.386178 6.374529 13.650251 40 1 0 0.854416 10.263529 12.292060 41 1 0 1.520025 9.280999 10.118659 42 1 0 5.344811 8.140577 4.805519 43 1 0 5.602129 6.386935 4.928634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208309 0.000000 3 F 5.961288 5.294746 0.000000 4 O 2.854508 4.931108 4.231887 0.000000 5 H 3.745250 5.098755 4.336270 0.977940 0.000000 6 N 7.611988 7.011203 4.036842 4.815695 4.105770 7 N 5.596599 5.992470 4.019396 2.743288 1.925503 8 N 5.649478 6.189313 2.981908 2.948640 2.508290 9 N 2.566286 5.587428 5.303605 4.211031 5.163804 10 N 9.355291 11.599361 12.207980 11.763725 12.728394 11 C 6.848961 6.502030 4.477511 4.013422 3.154574 12 C 6.916325 6.794228 3.014996 4.248450 3.757204 13 C 4.688811 6.143548 2.788821 2.416776 2.489217 14 C 3.360717 4.916085 2.989544 1.376066 1.905918 15 C 3.717187 3.692478 2.419360 2.488608 2.934678 16 C 3.602727 2.338434 3.607024 2.807367 3.151832 17 C 4.703186 1.342615 3.994851 4.134292 4.373511 18 C 5.614539 2.404717 3.562153 5.050065 5.326476 19 C 5.817843 3.585936 2.341109 4.869796 5.122676 20 C 5.120119 4.061384 1.350515 3.804654 4.061236 21 C 2.868783 4.866275 3.246848 2.399960 3.205512 22 C 1.742523 5.005659 4.661598 2.913113 3.869538 23 C 1.714526 5.990638 7.050758 4.523142 5.441018 24 C 2.542846 6.110087 6.627174 4.952302 5.916140 25 C 3.989468 7.100085 7.664047 6.408919 7.374513 26 C 4.706027 8.062872 9.010703 7.374343 8.331368 27 C 6.081259 9.114496 10.044784 8.708765 9.670903 28 C 6.767044 9.315658 9.914313 9.180212 10.145695 29 C 6.299633 8.506839 8.714295 8.433876 9.385727 30 C 4.982981 7.370840 7.506906 7.048776 7.999739 31 C 8.198038 10.560949 11.166546 10.608405 11.573450 32 H 7.361093 6.764410 5.441387 4.592290 3.648923 33 H 7.420953 7.281982 2.761490 4.940042 4.601731 34 H 3.020880 2.591966 4.485398 2.428891 2.780218 35 H 6.241919 2.669728 4.491319 6.024020 6.347764 36 H 3.734618 5.610705 3.030612 3.326957 4.057060 37 H 2.446276 6.588365 8.087901 5.294069 6.157611 38 H 4.433332 8.166268 9.363974 7.229420 8.159338 39 H 6.778409 9.926467 11.065457 9.500545 10.452923 40 H 7.123325 8.915796 8.841420 9.050096 9.981229 41 H 4.919314 6.875364 6.569944 6.601841 7.521218 42 H 5.274630 6.506252 2.259315 3.352477 3.524232 43 H 4.702379 6.971442 3.832244 2.599072 2.703589 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181983 6.620935 6.150783 0.000000 10 N 15.678308 14.237922 13.681771 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811964 15.410897 12 C 1.322655 2.200078 1.340549 7.194388 14.602499 13 C 3.609828 2.432717 1.452929 4.912324 12.370963 14 C 4.480620 2.871161 2.438413 3.779511 11.382494 15 C 4.923491 3.735771 3.286253 3.585368 10.939896 16 C 5.545474 4.219078 4.204064 3.989405 11.057447 17 C 6.140308 5.177238 5.143607 4.763534 11.238262 18 C 6.414875 5.851329 5.517189 5.014672 11.064692 19 C 5.670216 5.359312 4.752759 4.981053 11.298327 20 C 4.764341 4.266110 3.537175 4.479228 11.388788 21 C 5.778405 4.332113 3.760719 2.408605 9.954178 22 C 7.084283 5.394088 5.047187 1.301525 8.877407 23 C 9.193506 7.256053 7.183718 2.306980 7.768297 24 C 9.300248 7.567235 7.257599 1.376982 6.865846 25 C 10.626945 8.980616 8.586859 2.459327 5.390087 26 C 11.805653 10.039961 9.744851 3.737052 4.831788 27 C 13.039103 11.342128 10.982057 4.876596 3.509242 28 C 13.212411 11.691298 11.193838 5.074558 2.595220 29 C 12.178940 10.804408 10.209455 4.229186 3.510289 30 C 10.852770 9.431017 8.869491 2.845655 4.833025 31 C 14.570677 13.097423 12.564485 6.476491 1.159833 32 H 2.150652 2.100279 3.131274 8.562966 16.160909 33 H 2.150385 3.228120 2.128975 7.341927 14.525081 34 H 5.852834 4.200518 4.460015 4.096927 11.170362 35 H 7.452050 6.933180 6.600108 5.442160 10.772282 36 H 6.027934 4.878729 4.035732 2.571390 9.727521 37 H 10.054194 8.034317 8.076759 3.349824 7.731183 38 H 11.849558 9.953470 9.787622 4.091074 5.633147 39 H 13.949268 12.179290 11.880678 5.839044 3.491192 40 H 12.494377 11.279017 10.588660 4.862107 3.493132 41 H 10.075933 8.806483 8.150509 2.478995 5.649358 42 H 3.933459 3.307651 2.068636 4.962780 12.160889 43 H 4.155120 2.793253 2.085096 5.134229 12.484684 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056597 3.614557 1.517768 0.000000 15 C 4.658302 4.122775 2.692131 1.572102 0.000000 16 C 5.043863 5.040769 3.893797 2.590432 1.479084 17 C 5.771164 5.740977 4.991027 3.827761 2.451106 18 C 6.345590 5.883173 5.310164 4.373756 2.813112 19 C 5.827558 4.972142 4.517280 3.896148 2.435379 20 C 4.883497 3.909792 3.185586 2.686997 1.469433 21 C 5.477257 4.792689 2.598773 1.469024 1.584591 22 C 6.610912 6.176933 3.886067 2.620847 2.680474 23 C 8.506920 8.407930 6.088535 4.794254 4.887762 24 C 8.796814 8.380954 6.046679 4.835977 4.718624 25 C 10.195678 9.652194 7.329809 6.190552 5.946532 26 C 11.283946 10.869289 8.494522 7.334195 7.186332 27 C 12.574849 12.062248 9.703787 8.585245 8.353597 28 C 12.881634 12.172024 9.897549 8.852862 8.474882 29 C 11.949169 11.105966 8.924898 7.939424 7.460853 30 C 10.585365 9.802717 7.597354 6.570184 6.130784 31 C 14.277585 13.508672 11.258754 10.247890 9.829932 32 H 1.080213 3.136533 4.463221 4.873027 5.426482 33 H 3.150503 1.079563 2.876452 4.063521 4.430816 34 H 5.115683 5.456979 4.160557 2.759298 2.219280 35 H 7.404639 6.933247 6.349494 5.375718 3.807097 36 H 5.950303 4.890334 2.756752 2.177707 2.211850 37 H 9.280718 9.331923 7.031402 5.735403 5.865083 38 H 11.217492 10.981429 8.580657 7.388328 7.382911 39 H 13.427809 12.997899 10.609372 9.477108 9.302795 40 H 12.372920 11.386688 9.318698 8.419657 7.841538 41 H 9.908131 8.997563 6.901882 5.948620 5.402211 42 H 4.145740 2.666378 1.086333 2.176650 2.907525 43 H 3.904297 3.175113 1.092950 2.120432 3.562230 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448524 0.000000 19 C 2.775088 2.382841 1.350889 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639520 3.734485 4.059062 3.642755 2.644889 22 C 3.100379 4.137634 4.645990 4.582755 3.860398 23 C 4.748871 5.594390 6.315865 6.620401 6.126063 24 C 4.818065 5.539058 5.952755 6.136334 5.728111 25 C 6.054313 6.589542 6.809343 7.017345 6.771120 26 C 7.169460 7.705132 8.034762 8.338921 8.098539 27 C 8.358086 8.781994 8.976341 9.282941 9.144504 28 C 8.590099 8.895951 8.862603 9.090493 9.059077 29 C 7.693908 7.959087 7.776912 7.902423 7.901678 30 C 6.385716 6.755821 6.674175 6.776272 6.670651 31 C 9.946691 10.176264 10.057348 10.289231 10.331926 32 H 5.571609 6.224268 6.926005 6.563609 5.725604 33 H 5.521551 6.133459 6.029389 4.941096 3.929293 34 H 1.082038 2.111832 3.397735 3.856984 3.429583 35 H 3.307818 2.185030 1.088529 2.160084 3.326908 36 H 3.478728 4.387727 4.375374 3.699591 2.711154 37 H 5.577784 6.368268 7.177177 7.587436 7.136477 38 H 7.268676 7.894773 8.405339 8.762439 8.441841 39 H 9.242503 9.676354 9.941864 10.298923 10.152371 40 H 8.154084 8.316154 7.947345 7.997502 8.091965 41 H 5.794772 6.125701 5.889442 5.866675 5.780942 42 H 4.305712 5.247932 5.271409 4.269431 2.964871 43 H 4.680004 5.878799 6.294715 5.551959 4.220383 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539837 1.475911 0.000000 26 C 6.093612 4.721439 3.029356 2.508523 1.400482 27 C 7.279008 5.973964 4.410655 3.779734 2.421918 28 C 7.450539 6.309413 5.210181 4.270647 2.794868 29 C 6.490751 5.521080 4.950603 3.765181 2.421881 30 C 5.131190 4.136214 3.768394 2.486044 1.399935 31 C 8.828704 7.727474 6.621500 5.706019 4.230254 32 H 6.302767 7.324383 9.050046 9.460065 10.887568 33 H 5.009481 6.461457 8.796816 8.608587 9.784763 34 H 2.960621 3.076406 4.312604 4.685124 6.013817 35 H 4.893748 5.287808 6.708882 6.258325 6.924080 36 H 1.085133 2.128777 4.479197 3.910622 4.947730 37 H 4.931998 3.482963 1.080081 2.211013 2.943518 38 H 6.288636 4.840919 2.738262 2.738074 2.162428 39 H 8.220259 6.865739 5.072240 4.653622 3.404636 40 H 6.951532 6.156799 5.889983 4.632703 3.404676 41 H 4.481558 3.742408 4.034334 2.678142 2.147181 42 H 2.758275 4.153796 6.487363 6.216871 7.367785 43 H 3.078049 4.113090 6.091162 6.147143 7.433752 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399684 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918117 13.235186 13.610273 12.727631 11.354131 33 H 11.055601 12.180026 12.174860 11.039744 9.791877 34 H 6.984645 8.246246 8.652068 7.900051 6.573192 35 H 8.102973 8.923438 8.717427 7.641538 6.671443 36 H 6.251255 7.320117 7.320559 6.249417 4.962109 37 H 2.923496 4.253713 5.283556 5.303813 4.304211 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610086 9.730562 9.775263 8.706417 7.439644 43 H 8.502358 9.727593 10.008337 9.124588 7.809135 31 32 33 34 35 31 C 0.000000 32 H 15.019088 0.000000 33 H 13.463566 4.165985 0.000000 34 H 10.040052 5.510436 6.080528 0.000000 35 H 9.822318 7.950761 7.025773 4.190720 0.000000 36 H 8.638311 6.873434 4.873705 3.970074 5.143700 37 H 6.623480 9.745321 9.774917 5.015281 7.510523 38 H 4.583317 11.782589 11.261577 6.924064 8.544052 39 H 2.675138 14.051048 13.152247 9.050237 9.876320 40 H 2.676101 13.192904 11.226363 8.483420 7.734982 41 H 4.596811 10.721477 8.920091 6.136657 5.917838 42 H 11.083041 5.194896 2.573191 4.782279 6.256897 43 H 11.371397 4.811155 3.529805 4.757740 7.318241 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589676 2.280465 0.000000 39 H 8.310001 4.707675 2.454498 0.000000 40 H 6.579925 6.321482 4.956013 4.302101 0.000000 41 H 4.182892 4.775455 4.295504 4.955130 2.476302 42 H 2.492788 7.493910 8.823875 10.686086 8.984368 43 H 3.219988 6.969502 8.507386 10.579535 9.580648 41 42 43 41 H 0.000000 42 H 6.645224 0.000000 43 H 7.209406 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251293 0.0642731 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1508215430 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1166957650 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Lowest energy guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000009 -0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000007 0.000007 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3226 3161. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1955 1832. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001801 -0.000000357 0.000000176 2 9 -0.000000152 -0.000002573 -0.000000256 3 9 -0.000001501 0.000000976 -0.000000224 4 8 0.000001612 0.000000597 0.000000219 5 1 0.000001719 0.000000640 0.000000193 6 7 0.000000411 0.000001819 0.000000153 7 7 0.000001339 0.000001386 0.000000190 8 7 0.000000445 0.000001884 0.000000254 9 7 -0.000000161 0.000000044 -0.000000063 10 7 -0.000001717 -0.000001443 -0.000000277 11 6 0.000001249 0.000001340 0.000000183 12 6 0.000000143 0.000002050 0.000000128 13 6 0.000000397 0.000001874 0.000000225 14 6 0.000000392 0.000000955 0.000000105 15 6 -0.000000031 -0.000000091 -0.000000234 16 6 0.000000054 -0.000000916 -0.000000130 17 6 -0.000000508 -0.000001673 0.000000046 18 6 -0.000001498 -0.000001406 -0.000000322 19 6 -0.000001994 -0.000000499 -0.000000088 20 6 -0.000000962 0.000000307 0.000000082 21 6 0.000000133 0.000000668 0.000000146 22 6 0.000000407 0.000000202 0.000000024 23 6 0.000001353 -0.000000635 0.000000031 24 6 0.000000572 -0.000000458 0.000000058 25 6 0.000000000 -0.000000669 -0.000000048 26 6 0.000000586 -0.000000941 -0.000000028 27 6 0.000000100 -0.000001231 -0.000000102 28 6 -0.000000859 -0.000001076 -0.000000218 29 6 -0.000001432 -0.000000694 -0.000000220 30 6 -0.000001032 -0.000000528 -0.000000131 31 6 -0.000001470 -0.000001169 -0.000000109 32 1 0.000001765 0.000001060 0.000000228 33 1 -0.000000683 0.000002520 0.000000124 34 1 0.000000946 -0.000001130 -0.000000101 35 1 -0.000001980 -0.000002101 -0.000000264 36 1 -0.000000442 0.000001046 0.000000072 37 1 0.000002012 -0.000001080 0.000000103 38 1 0.000001371 -0.000001080 0.000000067 39 1 0.000000559 -0.000001429 -0.000000028 40 1 -0.000002241 -0.000000605 -0.000000227 41 1 -0.000001406 -0.000000260 -0.000000137 42 1 -0.000000353 0.000002236 0.000000116 43 1 0.000001054 0.000002441 0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002573 RMS 0.000001010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000049 Search for a local minimum. Step number 225 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= -8.23D-11 DEPred=-1.37D-11 R= 6.03D+00 Trust test= 6.03D+00 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-7.17957128D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.33085 0.66915 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002093 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 -0.00000 0.00000 3.29289 R2 3.23998 0.00000 0.00000 -0.00000 0.00000 3.23998 R3 2.53717 0.00000 -0.00000 0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 -0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56015 -0.00000 -0.00000 0.00000 -0.00000 2.56014 R8 2.49946 0.00000 -0.00000 0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 -0.00000 0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 -0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 -0.00000 0.00000 2.74564 R13 2.45953 -0.00000 -0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 -0.00000 0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 -0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 0.00000 -0.00000 0.00000 0.00000 2.06538 R21 2.97084 -0.00000 -0.00001 -0.00000 -0.00001 2.97084 R22 2.77605 -0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 -0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54457 -0.00000 -0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 0.00000 -0.00000 0.00000 0.00000 2.04476 R28 2.73731 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 -0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 -0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 -0.00000 0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 -0.00000 0.00000 -0.00000 2.05060 R34 2.58399 0.00000 -0.00000 0.00000 -0.00000 2.58399 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 0.00000 -0.00000 0.00000 0.00000 2.78907 R37 2.64653 -0.00000 -0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 0.00000 0.00000 -0.00000 0.00000 2.64549 R39 2.61821 -0.00000 -0.00000 0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 -0.00000 0.00000 0.00000 2.04908 R41 2.64502 0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 -0.00000 0.00000 -0.00000 2.61926 R46 2.04859 0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 -0.00000 -0.00000 0.00000 0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 0.00000 -0.00000 0.00000 -0.00000 1.86583 A3 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0.02164 D91 0.00882 -0.00000 0.00000 -0.00000 0.00000 0.00882 D92 -3.12036 0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 0.00000 -0.00000 0.00000 0.00000 3.13435 D94 -0.00620 0.00000 -0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 -0.00000 0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 -0.00000 -0.00000 -0.00000 3.13579 D97 -0.00478 0.00000 -0.00000 0.00000 -0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12460 -0.00000 -0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 -0.00000 0.00000 -0.00000 -0.01075 D101 -0.00133 0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 -0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 0.00000 -0.00000 0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-4.426095D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702870 5.253431 7.299981 2 9 0 -1.095086 8.018739 3.886647 3 9 0 3.921124 9.708286 4.018101 4 8 0 3.114605 5.637901 4.848980 5 1 0 3.291249 5.419320 3.912291 6 7 0 5.239025 7.464272 0.932075 7 7 0 4.373483 6.037481 2.444572 8 7 0 4.968089 7.082795 3.068152 9 7 0 2.058788 7.509277 8.470581 10 7 0 -0.511687 9.399501 15.388696 11 6 0 4.559898 6.315732 1.166694 12 6 0 5.473114 7.920343 2.151344 13 6 0 4.956315 7.167522 4.518560 14 6 0 3.554945 6.926152 5.049149 15 6 0 2.442629 8.032167 4.944378 16 6 0 1.083250 7.559945 4.602633 17 6 0 0.139079 8.436359 4.210751 18 6 0 0.379421 9.855963 4.369455 19 6 0 1.668178 10.259559 4.336102 20 6 0 2.682283 9.397531 4.456954 21 6 0 3.103869 7.548841 6.300877 22 6 0 2.323011 6.880689 7.361964 23 6 0 1.047568 5.474341 8.868858 24 6 0 1.335553 6.724878 9.341057 25 6 0 0.939869 7.282837 10.648890 26 6 0 0.403840 6.470887 11.656243 27 6 0 0.026645 7.010275 12.875416 28 6 0 0.187889 8.381326 13.106356 29 6 0 0.728911 9.202105 12.110880 30 6 0 1.100530 8.651699 10.894290 31 6 0 -0.198996 8.944592 14.368649 32 1 0 4.193089 5.666420 0.385217 33 1 0 5.989618 8.831728 2.412219 34 1 0 0.852069 6.506190 4.686073 35 1 0 -0.453351 10.488380 4.671837 36 1 0 3.744862 8.323860 6.708293 37 1 0 0.485854 4.683657 9.344118 38 1 0 0.287430 5.404417 11.498572 39 1 0 -0.386159 6.374526 13.650252 40 1 0 0.854394 10.263534 12.292046 41 1 0 1.520000 9.281004 10.118644 42 1 0 5.344802 8.140588 4.805510 43 1 0 5.602132 6.386949 4.928640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208294 0.000000 3 F 5.961302 5.294735 0.000000 4 O 2.854508 4.931122 4.231887 0.000000 5 H 3.745251 5.098781 4.336262 0.977940 0.000000 6 N 7.611993 7.011269 4.036833 4.815697 4.105770 7 N 5.596597 5.992513 4.019382 2.743285 1.925501 8 N 5.649479 6.189347 2.981902 2.948639 2.508289 9 N 2.566286 5.587389 5.303632 4.211032 5.163805 10 N 9.355291 11.599310 12.208014 11.763726 12.728394 11 C 6.848963 6.502093 4.477496 4.013422 3.154572 12 C 6.916330 6.794278 3.014995 4.248452 3.757204 13 C 4.688811 6.143560 2.788827 2.416778 2.489220 14 C 3.360718 4.916091 2.989551 1.376067 1.905918 15 C 3.717187 3.692480 2.419362 2.488606 2.934676 16 C 3.602724 2.338435 3.607017 2.807373 3.151841 17 C 4.703170 1.342615 3.994844 4.134302 4.373531 18 C 5.614516 2.404718 3.562151 5.050071 5.326494 19 C 5.817826 3.585933 2.341110 4.869797 5.122683 20 C 5.120119 4.061383 1.350514 3.804656 4.061238 21 C 2.868783 4.866265 3.246871 2.399961 3.205512 22 C 1.742523 5.005634 4.661619 2.913114 3.869538 23 C 1.714526 5.990605 7.050778 4.523142 5.441019 24 C 2.542847 6.110046 6.627199 4.952302 5.916141 25 C 3.989468 7.100037 7.664075 6.408919 7.374513 26 C 4.706028 8.062831 9.010730 7.374343 8.331369 27 C 6.081259 9.114453 10.044813 8.708765 9.670904 28 C 6.767044 9.315606 9.914345 9.180212 10.145695 29 C 6.299633 8.506781 8.714328 8.433877 9.385728 30 C 4.982982 7.370782 7.506937 7.048777 7.999740 31 C 8.198039 10.560897 11.166578 10.608405 11.573451 32 H 7.361094 6.764481 5.441368 4.592289 3.648921 33 H 7.420960 7.282028 2.761499 4.940045 4.601733 34 H 3.020890 2.591968 4.485387 2.428895 2.780219 35 H 6.241884 2.669733 4.491320 6.024021 6.347779 36 H 3.734616 5.610693 3.030649 3.326957 4.057060 37 H 2.446276 6.588333 8.087919 5.294070 6.157612 38 H 4.433332 8.166237 9.363998 7.229419 8.159338 39 H 6.778410 9.926429 11.065486 9.500545 10.452924 40 H 7.123325 8.915734 8.841454 9.050098 9.981230 41 H 4.919314 6.875301 6.569976 6.601842 7.521219 42 H 5.274631 6.506252 2.259325 3.352478 3.524233 43 H 4.702379 6.971457 3.832251 2.599079 2.703600 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181992 6.620935 6.150785 0.000000 10 N 15.678319 14.237921 13.681772 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811968 15.410903 12 C 1.322655 2.200077 1.340549 7.194397 14.602508 13 C 3.609829 2.432717 1.452929 4.912323 12.370959 14 C 4.480625 2.871161 2.438414 3.779512 11.382494 15 C 4.923505 3.735773 3.286256 3.585367 10.939898 16 C 5.545503 4.219094 4.204079 3.989394 11.057439 17 C 6.140368 5.177276 5.143638 4.763498 11.238220 18 C 6.414945 5.851369 5.517221 5.014622 11.064633 19 C 5.670272 5.359339 4.752783 4.981018 11.298289 20 C 4.764367 4.266120 3.537186 4.479224 11.388785 21 C 5.778414 4.332114 3.760721 2.408605 9.954178 22 C 7.084291 5.394088 5.047188 1.301525 8.877407 23 C 9.193512 7.256052 7.183719 2.306980 7.768297 24 C 9.300256 7.567234 7.257600 1.376982 6.865846 25 C 10.626954 8.980615 8.586860 2.459327 5.390087 26 C 11.805660 10.039959 9.744851 3.737051 4.831788 27 C 13.039111 11.342127 10.982057 4.876596 3.509242 28 C 13.212421 11.691297 11.193839 5.074558 2.595220 29 C 12.178952 10.804409 10.209458 4.229187 3.510289 30 C 10.852781 9.431018 8.869494 2.845656 4.833025 31 C 14.570688 13.097422 12.564486 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562970 16.160915 33 H 2.150385 3.228120 2.128975 7.341938 14.525092 34 H 5.852845 4.200520 4.460018 4.096931 11.170372 35 H 7.452127 6.933220 6.600139 5.442090 10.772192 36 H 6.027944 4.878730 4.035734 2.571391 9.727519 37 H 10.054199 8.034316 8.076760 3.349824 7.731183 38 H 11.849563 9.953467 9.787620 4.091073 5.633147 39 H 13.949274 12.179287 11.880676 5.839043 3.491192 40 H 12.494391 11.279019 10.588665 4.862108 3.493132 41 H 10.075947 8.806485 8.150514 2.478996 5.649358 42 H 3.933458 3.307650 2.068635 4.962779 12.160886 43 H 4.155117 2.793259 2.085096 5.134224 12.484672 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056599 3.614562 1.517768 0.000000 15 C 4.658311 4.122787 2.692126 1.572098 0.000000 16 C 5.043889 5.040794 3.893801 2.590434 1.479086 17 C 5.771220 5.741024 4.991037 3.827764 2.451106 18 C 6.345652 5.883226 5.310169 4.373755 2.813111 19 C 5.827603 4.972186 4.517281 3.896143 2.435375 20 C 4.883516 3.909816 3.185585 2.686996 1.469433 21 C 5.477262 4.792698 2.598771 1.469024 1.584592 22 C 6.610916 6.176940 3.886066 2.620848 2.680473 23 C 8.506922 8.407935 6.088535 4.794255 4.887762 24 C 8.796817 8.380961 6.046678 4.835978 4.718624 25 C 10.195682 9.652202 7.329807 6.190553 5.946532 26 C 11.283949 10.869294 8.494518 7.334195 7.186334 27 C 12.574853 12.062254 9.703783 8.585245 8.353599 28 C 12.881640 12.172033 9.897546 8.852862 8.474883 29 C 11.949176 11.105977 8.924897 7.939425 7.460854 30 C 10.585372 9.802728 7.597354 6.570186 6.130784 31 C 14.277590 13.508681 11.258750 10.247890 9.829934 32 H 1.080213 3.136532 4.463221 4.873029 5.426492 33 H 3.150503 1.079563 2.876451 4.063527 4.430830 34 H 5.115691 5.456989 4.160559 2.759299 2.219281 35 H 7.404706 6.933303 6.349494 5.375711 3.807094 36 H 5.950308 4.890343 2.756748 2.177708 2.211852 37 H 9.280720 9.331929 7.031402 5.735405 5.865084 38 H 11.217493 10.981432 8.580651 7.388328 7.382913 39 H 13.427812 12.997904 10.609366 9.477107 9.302798 40 H 12.372928 11.386701 9.318698 8.419659 7.841538 41 H 9.908139 8.997576 6.901884 5.948622 5.402209 42 H 4.145739 2.666377 1.086333 2.176649 2.907515 43 H 3.904300 3.175108 1.092950 2.120433 3.562225 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448526 0.000000 19 C 2.775084 2.382837 1.350887 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639518 3.734474 4.059041 3.642738 2.644889 22 C 3.100372 4.137609 4.645956 4.582730 3.860396 23 C 4.748863 5.594360 6.315826 6.620374 6.126060 24 C 4.818055 5.539021 5.952705 6.136300 5.728107 25 C 6.054303 6.589500 6.809287 7.017307 6.771116 26 C 7.169453 7.705097 8.034713 8.338888 8.098537 27 C 8.358080 8.781957 8.976289 9.282907 9.144502 28 C 8.590090 8.895908 8.862543 9.090454 9.059074 29 C 7.693895 7.959039 7.776846 7.902379 7.901673 30 C 6.385701 6.755772 6.674108 6.776228 6.670645 31 C 9.946682 10.176222 10.057288 10.289192 10.331923 32 H 5.571636 6.224329 6.926073 6.563657 5.725623 33 H 5.521575 6.133502 6.029440 4.941141 3.929318 34 H 1.082038 2.111833 3.397737 3.856979 3.429581 35 H 3.307818 2.185032 1.088529 2.160084 3.326909 36 H 3.478728 4.387715 4.375351 3.699573 2.711157 37 H 5.577778 6.368240 7.177141 7.587411 7.136476 38 H 7.268673 7.894745 8.405297 8.762410 8.441840 39 H 9.242499 9.676322 9.941815 10.298891 10.152370 40 H 8.154069 8.316103 7.947274 7.997456 8.091960 41 H 5.794754 6.125648 5.889369 5.866627 5.780935 42 H 4.305708 5.247930 5.271400 4.269420 2.964861 43 H 4.680010 5.878809 6.294716 5.551955 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093611 4.721439 3.029356 2.508523 1.400482 27 C 7.279006 5.973964 4.410655 3.779734 2.421918 28 C 7.450538 6.309413 5.210181 4.270647 2.794868 29 C 6.490751 5.521080 4.950603 3.765181 2.421881 30 C 5.131191 4.136214 3.768393 2.486044 1.399935 31 C 8.828703 7.727474 6.621500 5.706019 4.230254 32 H 6.302772 7.324386 9.050048 9.460069 10.887572 33 H 5.009492 6.461466 8.796824 8.608597 9.784773 34 H 2.960627 3.076412 4.312612 4.685131 6.013824 35 H 4.893718 5.287760 6.708825 6.258253 6.923997 36 H 1.085133 2.128776 4.479196 3.910622 4.947729 37 H 4.931998 3.482963 1.080081 2.211013 2.943518 38 H 6.288634 4.840918 2.738264 2.738074 2.162428 39 H 8.220257 6.865738 5.072241 4.653622 3.404636 40 H 6.951533 6.156800 5.889983 4.632703 3.404676 41 H 4.481560 3.742409 4.034333 2.678142 2.147181 42 H 2.758272 4.153796 6.487364 6.216872 7.367785 43 H 3.078042 4.113087 6.091160 6.147139 7.433746 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918120 13.235190 13.610279 12.727638 11.354137 33 H 11.055608 12.180035 12.174871 11.039758 9.791891 34 H 6.984656 8.246257 8.652076 7.900056 6.573196 35 H 8.102898 8.923358 8.717337 7.641440 6.671346 36 H 6.251252 7.320113 7.320558 6.249418 4.962112 37 H 2.923497 4.253715 5.283556 5.303812 4.304210 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610084 9.730559 9.775261 8.706417 7.439645 43 H 8.502349 9.727582 10.008327 9.124580 7.809130 31 32 33 34 35 31 C 0.000000 32 H 15.019094 0.000000 33 H 13.463577 4.165985 0.000000 34 H 10.040061 5.510443 6.080538 0.000000 35 H 9.822227 7.950837 7.025825 4.190723 0.000000 36 H 8.638309 6.873440 4.873716 3.970081 5.143665 37 H 6.623481 9.745323 9.774924 5.015289 7.510468 38 H 4.583317 11.782591 11.261582 6.924078 8.543988 39 H 2.675138 14.051052 13.152253 9.050251 9.876246 40 H 2.676101 13.192912 11.226379 8.483423 7.734878 41 H 4.596811 10.721484 8.920108 6.136656 5.917734 42 H 11.083038 5.194895 2.573190 4.782276 6.256882 43 H 11.371385 4.811159 3.529797 4.757747 7.318235 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589670 2.280469 0.000000 39 H 8.309996 4.707678 2.454498 0.000000 40 H 6.579928 6.321481 4.956013 4.302101 0.000000 41 H 4.182898 4.775453 4.295504 4.955130 2.476303 42 H 2.492785 7.493911 8.823872 10.686081 8.984369 43 H 3.219975 6.969502 8.507375 10.579523 9.580641 41 42 43 41 H 0.000000 42 H 6.645227 0.000000 43 H 7.209404 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251293 0.0642731 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1508209494 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1166951715 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000015 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2830. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2861 1721. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2830. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3236 3111. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001689 -0.000000255 0.000000146 2 9 -0.000000176 -0.000002582 -0.000000199 3 9 -0.000001279 0.000001215 0.000000006 4 8 0.000001515 0.000000562 0.000000136 5 1 0.000001761 0.000000600 0.000000207 6 7 0.000000387 0.000001868 0.000000262 7 7 0.000001366 0.000001262 0.000000208 8 7 0.000000585 0.000001874 0.000000157 9 7 0.000000073 0.000000008 -0.000000088 10 7 -0.000001800 -0.000001400 -0.000000259 11 6 0.000001238 0.000001390 0.000000171 12 6 -0.000000006 0.000002170 0.000000114 13 6 0.000000576 0.000001864 0.000000163 14 6 0.000000549 0.000000756 0.000000189 15 6 -0.000000382 0.000000218 0.000000001 16 6 0.000000248 -0.000000972 0.000000029 17 6 -0.000000409 -0.000001713 -0.000000207 18 6 -0.000001600 -0.000001529 -0.000000215 19 6 -0.000001600 -0.000000458 -0.000000193 20 6 -0.000001463 0.000000060 -0.000000246 21 6 0.000000036 0.000000674 0.000000068 22 6 0.000000522 0.000000168 0.000000091 23 6 0.000001462 -0.000000763 0.000000120 24 6 0.000000447 -0.000000458 -0.000000010 25 6 0.000000035 -0.000000665 -0.000000035 26 6 0.000000558 -0.000001016 -0.000000008 27 6 0.000000102 -0.000001199 -0.000000073 28 6 -0.000000923 -0.000001024 -0.000000144 29 6 -0.000001437 -0.000000696 -0.000000175 30 6 -0.000000974 -0.000000476 -0.000000119 31 6 -0.000001332 -0.000001261 -0.000000222 32 1 0.000001743 0.000001056 0.000000248 33 1 -0.000000693 0.000002497 0.000000125 34 1 0.000000914 -0.000001038 0.000000037 35 1 -0.000002051 -0.000002024 -0.000000381 36 1 -0.000000543 0.000001138 0.000000034 37 1 0.000001981 -0.000001069 0.000000104 38 1 0.000001336 -0.000001067 0.000000031 39 1 0.000000522 -0.000001431 -0.000000071 40 1 -0.000002237 -0.000000612 -0.000000251 41 1 -0.000001409 -0.000000261 -0.000000141 42 1 -0.000000300 0.000002185 0.000000122 43 1 0.000000968 0.000002403 0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002582 RMS 0.000001009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000038 Search for a local minimum. Step number 226 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -1.46D-11 DEPred=-4.43D-11 R= 3.29D-01 Trust test= 3.29D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-2.78972310D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.67000 0.33000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001117 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 -0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 0.00000 -0.00000 0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 -0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 0.00000 0.00000 2.49640 R11 2.53327 -0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 0.00000 -0.00000 2.74564 R13 2.45953 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-0.00000 0.02164 D91 0.00882 -0.00000 -0.00000 -0.00000 -0.00000 0.00882 D92 -3.12035 -0.00000 -0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 -0.00000 0.00000 0.00000 3.13435 D94 -0.00620 0.00000 -0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 -0.00000 0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D99 3.12459 0.00000 0.00000 -0.00000 0.00000 3.12460 D100 -0.01075 0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 -0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 -0.00000 0.00000 0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 -0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-9.934269D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702863 5.253435 7.299980 2 9 0 -1.095081 8.018726 3.886621 3 9 0 3.921127 9.708288 4.018114 4 8 0 3.114606 5.637902 4.848984 5 1 0 3.291251 5.419320 3.912296 6 7 0 5.239020 7.464277 0.932079 7 7 0 4.373484 6.037483 2.444576 8 7 0 4.968089 7.082798 3.068156 9 7 0 2.058786 7.509279 8.470583 10 7 0 -0.511674 9.399496 15.388705 11 6 0 4.559896 6.315736 1.166699 12 6 0 5.473110 7.920348 2.151349 13 6 0 4.956314 7.167524 4.518565 14 6 0 3.554945 6.926154 5.049153 15 6 0 2.442626 8.032167 4.944377 16 6 0 1.083251 7.559942 4.602626 17 6 0 0.139081 8.436351 4.210731 18 6 0 0.379419 9.855956 4.369428 19 6 0 1.668175 10.259557 4.336085 20 6 0 2.682280 9.397530 4.456951 21 6 0 3.103865 7.548844 6.300878 22 6 0 2.323007 6.880691 7.361966 23 6 0 1.047563 5.474344 8.868859 24 6 0 1.335550 6.724879 9.341059 25 6 0 0.939870 7.282837 10.648894 26 6 0 0.403832 6.470888 11.656242 27 6 0 0.026640 7.010275 12.875417 28 6 0 0.187896 8.381323 13.106362 29 6 0 0.728926 9.202102 12.110890 30 6 0 1.100541 8.651698 10.894299 31 6 0 -0.198985 8.944588 14.368658 32 1 0 4.193088 5.666424 0.385221 33 1 0 5.989613 8.831734 2.412224 34 1 0 0.852071 6.506187 4.686073 35 1 0 -0.453358 10.488373 4.671797 36 1 0 3.744855 8.323865 6.708293 37 1 0 0.485849 4.683659 9.344118 38 1 0 0.287412 5.404420 11.498567 39 1 0 -0.386171 6.374526 13.650250 40 1 0 0.854418 10.263529 12.292060 41 1 0 1.520017 9.281002 10.118655 42 1 0 5.344801 8.140589 4.805516 43 1 0 5.602131 6.386950 4.928643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208296 0.000000 3 F 5.961297 5.294738 0.000000 4 O 2.854508 4.931118 4.231887 0.000000 5 H 3.745250 5.098772 4.336264 0.977940 0.000000 6 N 7.611990 7.011245 4.036835 4.815696 4.105770 7 N 5.596597 5.992497 4.019386 2.743286 1.925501 8 N 5.649478 6.189335 2.981904 2.948639 2.508290 9 N 2.566286 5.587408 5.303625 4.211031 5.163804 10 N 9.355291 11.599347 12.208006 11.763725 12.728394 11 C 6.848961 6.502070 4.477500 4.013422 3.154573 12 C 6.916328 6.794260 3.014995 4.248452 3.757204 13 C 4.688812 6.143556 2.788825 2.416777 2.489220 14 C 3.360717 4.916089 2.989549 1.376067 1.905918 15 C 3.717186 3.692479 2.419361 2.488607 2.934676 16 C 3.602723 2.338435 3.607019 2.807371 3.151837 17 C 4.703172 1.342615 3.994846 4.134299 4.373524 18 C 5.614521 2.404717 3.562151 5.050070 5.326488 19 C 5.817829 3.585934 2.341109 4.869797 5.122681 20 C 5.120117 4.061383 1.350514 3.804655 4.061237 21 C 2.868783 4.866268 3.246864 2.399960 3.205512 22 C 1.742523 5.005644 4.661613 2.913113 3.869537 23 C 1.714526 5.990618 7.050772 4.523142 5.441018 24 C 2.542846 6.110065 6.627192 4.952301 5.916140 25 C 3.989468 7.100063 7.664068 6.408919 7.374512 26 C 4.706027 8.062851 9.010723 7.374342 8.331368 27 C 6.081259 9.114477 10.044806 8.708764 9.670903 28 C 6.767044 9.315639 9.914338 9.180211 10.145695 29 C 6.299633 8.506820 8.714321 8.433876 9.385728 30 C 4.982982 7.370818 7.506930 7.048777 7.999740 31 C 8.198039 10.560933 11.166571 10.608404 11.573450 32 H 7.361092 6.764455 5.441373 4.592289 3.648921 33 H 7.420958 7.282013 2.761497 4.940044 4.601733 34 H 3.020885 2.591968 4.485391 2.428894 2.780218 35 H 6.241892 2.669732 4.491320 6.024021 6.347774 36 H 3.734617 5.610697 3.030638 3.326957 4.057060 37 H 2.446276 6.588345 8.087914 5.294069 6.157611 38 H 4.433331 8.166248 9.363991 7.229418 8.159337 39 H 6.778409 9.926449 11.065478 9.500543 10.452922 40 H 7.123325 8.915778 8.841447 9.050097 9.981230 41 H 4.919314 6.875342 6.569969 6.601842 7.521219 42 H 5.274631 6.506251 2.259321 3.352478 3.524233 43 H 4.702381 6.971453 3.832248 2.599077 2.703597 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181989 6.620934 6.150784 0.000000 10 N 15.678316 14.237921 13.681770 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410901 12 C 1.322655 2.200078 1.340549 7.194394 14.602504 13 C 3.609829 2.432717 1.452929 4.912322 12.370956 14 C 4.480623 2.871160 2.438414 3.779512 11.382494 15 C 4.923500 3.735770 3.286254 3.585369 10.939903 16 C 5.545492 4.219087 4.204073 3.989402 11.057452 17 C 6.140347 5.177261 5.143627 4.763514 11.238249 18 C 6.414921 5.851354 5.517210 5.014643 11.064668 19 C 5.670253 5.359329 4.752775 4.981032 11.298313 20 C 4.764358 4.266115 3.537182 4.479228 11.388793 21 C 5.778411 4.332113 3.760720 2.408604 9.954177 22 C 7.084288 5.394087 5.047188 1.301525 8.877407 23 C 9.193510 7.256052 7.183718 2.306980 7.768297 24 C 9.300254 7.567234 7.257599 1.376982 6.865846 25 C 10.626951 8.980615 8.586859 2.459327 5.390087 26 C 11.805657 10.039959 9.744850 3.737052 4.831788 27 C 13.039108 11.342126 10.982056 4.876596 3.509242 28 C 13.212418 11.691296 11.193837 5.074558 2.595220 29 C 12.178949 10.804408 10.209456 4.229186 3.510289 30 C 10.852778 9.431017 8.869492 2.845655 4.833025 31 C 14.570685 13.097422 12.564484 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562968 16.160914 33 H 2.150385 3.228120 2.128975 7.341934 14.525087 34 H 5.852840 4.200517 4.460016 4.096935 11.170380 35 H 7.452101 6.933206 6.600128 5.442118 10.772242 36 H 6.027940 4.878729 4.035733 2.571389 9.727517 37 H 10.054197 8.034316 8.076759 3.349824 7.731184 38 H 11.849561 9.953467 9.787620 4.091074 5.633147 39 H 13.949272 12.179287 11.880675 5.839043 3.491192 40 H 12.494387 11.279018 10.588661 4.862107 3.493132 41 H 10.075944 8.806485 8.150511 2.478995 5.649358 42 H 3.933458 3.307650 2.068635 4.962778 12.160882 43 H 4.155118 2.793258 2.085097 5.134223 12.484668 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056598 3.614560 1.517768 0.000000 15 C 4.658307 4.122783 2.692128 1.572099 0.000000 16 C 5.043878 5.040785 3.893800 2.590433 1.479085 17 C 5.771200 5.741008 4.991034 3.827763 2.451106 18 C 6.345630 5.883208 5.310168 4.373755 2.813112 19 C 5.827588 4.972172 4.517280 3.896144 2.435376 20 C 4.883509 3.909808 3.185585 2.686996 1.469433 21 C 5.477260 4.792695 2.598771 1.469024 1.584592 22 C 6.610914 6.176938 3.886066 2.620847 2.680474 23 C 8.506921 8.407934 6.088535 4.794254 4.887763 24 C 8.796816 8.380959 6.046678 4.835978 4.718626 25 C 10.195680 9.652199 7.329806 6.190552 5.946535 26 C 11.283948 10.869292 8.494518 7.334195 7.186335 27 C 12.574851 12.062252 9.703783 8.585245 8.353601 28 C 12.881638 12.172029 9.897544 8.852862 8.474888 29 C 11.949174 11.105973 8.924893 7.939424 7.460860 30 C 10.585370 9.802724 7.597351 6.570185 6.130790 31 C 14.277589 13.508677 11.258748 10.247889 9.829938 32 H 1.080213 3.136533 4.463221 4.873028 5.426487 33 H 3.150503 1.079563 2.876452 4.063526 4.430826 34 H 5.115685 5.456985 4.160558 2.759299 2.219280 35 H 7.404683 6.933284 6.349494 5.375714 3.807095 36 H 5.950306 4.890341 2.756749 2.177707 2.211852 37 H 9.280718 9.331927 7.031402 5.735404 5.865084 38 H 11.217492 10.981432 8.580653 7.388328 7.382913 39 H 13.427810 12.997902 10.609367 9.477107 9.302800 40 H 12.372927 11.386696 9.318693 8.419657 7.841545 41 H 9.908137 8.997571 6.901879 5.948621 5.402217 42 H 4.145739 2.666378 1.086333 2.176649 2.907518 43 H 3.904300 3.175110 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639519 3.734477 4.059048 3.642743 2.644889 22 C 3.100376 4.137619 4.645968 4.582738 3.860397 23 C 4.748867 5.594370 6.315839 6.620383 6.126061 24 C 4.818062 5.539037 5.952725 6.136314 5.728111 25 C 6.054312 6.589522 6.809312 7.017325 6.771121 26 C 7.169459 7.705114 8.034734 8.338902 8.098541 27 C 8.358088 8.781977 8.976314 9.282924 9.144506 28 C 8.590102 8.895935 8.862575 9.090476 9.059081 29 C 7.693911 7.959071 7.776884 7.902405 7.901682 30 C 6.385716 6.755802 6.674144 6.776252 6.670653 31 C 9.946695 10.176250 10.057322 10.289215 10.331930 32 H 5.571625 6.224306 6.926049 6.563640 5.725616 33 H 5.521567 6.133488 6.029424 4.941127 3.929311 34 H 1.082038 2.111832 3.397737 3.856981 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478728 4.387719 4.375358 3.699578 2.711156 37 H 5.577780 6.368250 7.177153 7.587419 7.136476 38 H 7.268675 7.894755 8.405311 8.762420 8.441841 39 H 9.242505 9.676338 9.941837 10.298906 10.152373 40 H 8.154088 8.316139 7.947317 7.997485 8.091970 41 H 5.794772 6.125682 5.889410 5.866655 5.780945 42 H 4.305709 5.247930 5.271402 4.269423 2.964864 43 H 4.680008 5.878806 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539837 1.475911 0.000000 26 C 6.093611 4.721439 3.029356 2.508523 1.400482 27 C 7.279007 5.973964 4.410655 3.779734 2.421918 28 C 7.450538 6.309413 5.210182 4.270647 2.794868 29 C 6.490750 5.521080 4.950604 3.765181 2.421881 30 C 5.131190 4.136214 3.768394 2.486044 1.399935 31 C 8.828703 7.727474 6.621500 5.706019 4.230254 32 H 6.302769 7.324384 9.050046 9.460067 10.887570 33 H 5.009489 6.461463 8.796822 8.608594 9.784770 34 H 2.960626 3.076412 4.312612 4.685133 6.013828 35 H 4.893728 5.287777 6.708844 6.258281 6.924033 36 H 1.085133 2.128776 4.479197 3.910621 4.947728 37 H 4.931998 3.482963 1.080081 2.211013 2.943518 38 H 6.288635 4.840919 2.738263 2.738074 2.162428 39 H 8.220258 6.865739 5.072240 4.653622 3.404636 40 H 6.951532 6.156800 5.889984 4.632703 3.404676 41 H 4.481558 3.742408 4.034334 2.678142 2.147181 42 H 2.758273 4.153796 6.487364 6.216871 7.367783 43 H 3.078045 4.113088 6.091161 6.147139 7.433745 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918118 13.235189 13.610278 12.727637 11.354136 33 H 11.055606 12.180032 12.174867 11.039752 9.791886 34 H 6.984657 8.246260 8.652083 7.900066 6.573205 35 H 8.102928 8.923394 8.717383 7.641492 6.671395 36 H 6.251253 7.320114 7.320556 6.249415 4.962108 37 H 2.923496 4.253714 5.283557 5.303813 4.304211 38 H 1.084329 2.131311 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610084 9.730558 9.775259 8.706412 7.439641 43 H 8.502350 9.727582 10.008324 9.124575 7.809125 31 32 33 34 35 31 C 0.000000 32 H 15.019093 0.000000 33 H 13.463573 4.165985 0.000000 34 H 10.040068 5.510438 6.080534 0.000000 35 H 9.822275 7.950810 7.025809 4.190722 0.000000 36 H 8.638308 6.873437 4.873713 3.970079 5.143677 37 H 6.623481 9.745321 9.774922 5.015288 7.510486 38 H 4.583317 11.782589 11.261581 6.924074 8.544010 39 H 2.675138 14.051050 13.152251 9.050251 9.876278 40 H 2.676101 13.192911 11.226372 8.483435 7.734937 41 H 4.596811 10.721483 8.920101 6.136668 5.917789 42 H 11.083035 5.194895 2.573190 4.782277 6.256886 43 H 11.371382 4.811158 3.529799 4.757745 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589673 2.280465 0.000000 39 H 8.309997 4.707676 2.454498 0.000000 40 H 6.579923 6.321483 4.956013 4.302101 0.000000 41 H 4.182891 4.775455 4.295504 4.955130 2.476303 42 H 2.492786 7.493911 8.823874 10.686082 8.984363 43 H 3.219979 6.969503 8.507379 10.579524 9.580634 41 42 43 41 H 0.000000 42 H 6.645221 0.000000 43 H 7.209397 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251291 0.0642731 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1506867421 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1165609665 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2687 596. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1806 1313. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.42D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001686 -0.000000336 0.000000149 2 9 -0.000000127 -0.000002579 -0.000000172 3 9 -0.000001374 0.000001101 -0.000000098 4 8 0.000001548 0.000000615 0.000000159 5 1 0.000001752 0.000000596 0.000000186 6 7 0.000000434 0.000001853 0.000000151 7 7 0.000001343 0.000001327 0.000000184 8 7 0.000000565 0.000001805 0.000000200 9 7 -0.000000076 0.000000060 0.000000006 10 7 -0.000001809 -0.000001373 -0.000000196 11 6 0.000001235 0.000001372 0.000000244 12 6 0.000000008 0.000002131 0.000000134 13 6 0.000000409 0.000001891 0.000000230 14 6 0.000000507 0.000000864 0.000000108 15 6 -0.000000069 0.000000044 0.000000020 16 6 0.000000095 -0.000000908 -0.000000098 17 6 -0.000000518 -0.000001640 -0.000000193 18 6 -0.000001509 -0.000001419 -0.000000217 19 6 -0.000001924 -0.000000585 -0.000000165 20 6 -0.000001210 0.000000258 -0.000000089 21 6 0.000000137 0.000000663 -0.000000002 22 6 0.000000485 0.000000146 0.000000044 23 6 0.000001479 -0.000000683 0.000000076 24 6 0.000000497 -0.000000490 0.000000033 25 6 0.000000052 -0.000000646 -0.000000052 26 6 0.000000585 -0.000000993 0.000000003 27 6 0.000000146 -0.000001053 -0.000000023 28 6 -0.000000947 -0.000001010 -0.000000081 29 6 -0.000001535 -0.000000763 -0.000000098 30 6 -0.000001005 -0.000000507 -0.000000110 31 6 -0.000001292 -0.000001359 -0.000000456 32 1 0.000001755 0.000001062 0.000000234 33 1 -0.000000676 0.000002521 0.000000128 34 1 0.000000909 -0.000001145 -0.000000008 35 1 -0.000001971 -0.000002095 -0.000000293 36 1 -0.000000519 0.000001143 0.000000055 37 1 0.000001994 -0.000001065 0.000000097 38 1 0.000001381 -0.000001085 0.000000049 39 1 0.000000564 -0.000001433 -0.000000069 40 1 -0.000002271 -0.000000621 -0.000000272 41 1 -0.000001431 -0.000000254 -0.000000166 42 1 -0.000000299 0.000002192 0.000000124 43 1 0.000000996 0.000002396 0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002579 RMS 0.000001010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000042 Search for a local minimum. Step number 227 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= 2.73D-12 DEPred=-9.93D-12 R=-2.75D-01 Trust test=-2.75D-01 RLast= 4.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-5.06036608D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846811D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56015 R8 2.49946 0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 -0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 -0.00000 -0.00000 2.97083 R22 2.77605 0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79507 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 -0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 -0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86584 A3 1.79405 -0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 -0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 -0.00000 0.00000 0.00000 0.00000 2.09551 A7 2.27751 0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94978 0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 -0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 -0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 -0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 -0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 -0.00000 0.00000 -0.00000 -0.00000 1.90511 A18 1.96091 -0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 -0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00703 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 -0.00000 0.00000 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2.10217 A63 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A64 2.08883 0.00000 0.00000 -0.00000 -0.00000 2.08883 A65 2.09943 -0.00000 0.00000 0.00000 0.00000 2.09943 A66 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A67 2.09649 0.00000 0.00000 0.00000 0.00000 2.09649 A68 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A69 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A70 2.08892 0.00000 0.00000 -0.00000 -0.00000 2.08892 A71 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A72 2.09956 -0.00000 0.00000 0.00000 0.00000 2.09956 A73 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A74 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A75 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A76 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 A77 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D2 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D3 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00838 D4 3.12251 -0.00000 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-2.58419 D41 2.44758 0.00000 0.00000 0.00001 0.00001 2.44760 D42 -0.10266 -0.00000 0.00000 0.00001 0.00001 -0.10265 D43 0.07933 0.00000 0.00000 -0.00001 -0.00001 0.07932 D44 2.67346 0.00000 0.00000 -0.00000 -0.00000 2.67345 D45 -2.39485 0.00000 0.00000 -0.00001 -0.00001 -2.39486 D46 0.19927 0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89190 -0.00000 0.00000 -0.00002 -0.00002 -2.89191 D48 0.26651 -0.00000 0.00000 -0.00001 -0.00001 0.26650 D49 -0.27040 -0.00000 0.00000 -0.00001 -0.00001 -0.27041 D50 2.88800 0.00000 0.00000 -0.00001 -0.00001 2.88800 D51 2.28729 -0.00000 0.00000 -0.00002 -0.00002 2.28727 D52 -0.83749 -0.00000 0.00000 -0.00001 -0.00001 -0.83750 D53 0.05086 0.00000 0.00000 0.00002 0.00002 0.05088 D54 3.08344 0.00000 0.00000 0.00002 0.00002 3.08346 D55 -2.52204 0.00000 0.00000 0.00001 0.00001 -2.52203 D56 0.51054 0.00000 0.00000 0.00001 0.00001 0.51055 D57 1.21009 0.00000 0.00000 0.00002 0.00002 1.21011 D58 -2.04051 0.00000 0.00000 0.00002 0.00002 -2.04049 D59 -0.22674 0.00000 0.00000 0.00001 0.00001 -0.22673 D60 -2.56738 0.00000 0.00000 0.00001 0.00001 -2.56738 D61 2.28238 -0.00000 0.00000 -0.00000 -0.00000 2.28237 D62 -0.05827 0.00000 0.00000 -0.00000 -0.00000 -0.05827 D63 3.13135 0.00000 0.00000 0.00000 0.00000 3.13135 D64 -0.20466 -0.00000 0.00000 0.00000 0.00000 -0.20465 D65 -0.02725 0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 -0.00000 0.00000 0.00000 0.00000 -2.84012 D68 0.47926 0.00000 0.00000 0.00000 0.00000 0.47927 D69 0.49219 0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47161 0.00000 0.00000 0.00000 0.00000 -2.47161 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 0.00000 -0.00000 -0.00000 2.69418 D73 2.77576 0.00000 0.00000 -0.00001 -0.00001 2.77575 D74 -0.25340 -0.00000 0.00000 -0.00000 -0.00000 -0.25340 D75 -0.06648 0.00000 0.00000 0.00004 0.00004 -0.06644 D76 3.05892 0.00000 0.00000 0.00004 0.00004 3.05895 D77 1.26684 0.00000 0.00000 0.00004 0.00004 1.26687 D78 -1.89096 0.00000 0.00000 0.00003 0.00003 -1.89092 D79 -2.68233 0.00000 0.00000 0.00003 0.00003 -2.68230 D80 0.44306 0.00000 0.00000 0.00003 0.00003 0.44309 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D83 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12163 D84 0.00998 -0.00000 0.00000 0.00000 0.00000 0.00999 D85 -2.95346 0.00000 0.00000 0.00004 0.00004 -2.95342 D86 0.18854 0.00000 0.00000 0.00004 0.00004 0.18858 D87 0.19853 0.00000 0.00000 0.00004 0.00004 0.19857 D88 -2.94266 0.00000 0.00000 0.00004 0.00004 -2.94262 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13238 D90 0.02164 0.00000 0.00000 0.00000 0.00000 0.02164 D91 0.00882 -0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12035 0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12460 0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.952503D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702907 5.253413 7.299991 2 9 0 -1.095089 8.018786 3.886718 3 9 0 3.921140 9.708281 4.018097 4 8 0 3.114596 5.637897 4.848967 5 1 0 3.291237 5.419318 3.912277 6 7 0 5.239006 7.464265 0.932058 7 7 0 4.373471 6.037471 2.444556 8 7 0 4.968082 7.082784 3.068135 9 7 0 2.058799 7.509270 8.470577 10 7 0 -0.511748 9.399516 15.388660 11 6 0 4.559879 6.315725 1.166678 12 6 0 5.473102 7.920333 2.151327 13 6 0 4.956317 7.167506 4.518544 14 6 0 3.554950 6.926143 5.049142 15 6 0 2.442644 8.032170 4.944390 16 6 0 1.083255 7.559964 4.602661 17 6 0 0.139086 8.436391 4.210805 18 6 0 0.379445 9.855991 4.369519 19 6 0 1.668205 10.259574 4.336147 20 6 0 2.682304 9.397535 4.456971 21 6 0 3.103893 7.548828 6.300878 22 6 0 2.323033 6.880677 7.361967 23 6 0 1.047597 5.474326 8.868865 24 6 0 1.335568 6.724869 9.341055 25 6 0 0.939870 7.282834 10.648883 26 6 0 0.403876 6.470879 11.656250 27 6 0 0.026665 7.010272 12.875416 28 6 0 0.187859 8.381333 13.106333 29 6 0 0.728846 9.202117 12.110843 30 6 0 1.100481 8.651706 10.894261 31 6 0 -0.199042 8.944603 14.368620 32 1 0 4.193066 5.666415 0.385202 33 1 0 5.989609 8.831717 2.412201 34 1 0 0.852066 6.506211 4.686097 35 1 0 -0.453315 10.488413 4.671923 36 1 0 3.744898 8.323836 6.708295 37 1 0 0.485887 4.683642 9.344127 38 1 0 0.287507 5.404402 11.498595 39 1 0 -0.386111 6.374519 13.650263 40 1 0 0.854289 10.263553 12.291992 41 1 0 1.519924 9.281015 10.118602 42 1 0 5.344812 8.140568 4.805494 43 1 0 5.602133 6.386928 4.928616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208311 0.000000 3 F 5.961311 5.294734 0.000000 4 O 2.854508 4.931126 4.231888 0.000000 5 H 3.745253 5.098798 4.336263 0.977940 0.000000 6 N 7.611993 7.011297 4.036832 4.815694 4.105767 7 N 5.596598 5.992545 4.019387 2.743286 1.925500 8 N 5.649475 6.189364 2.981904 2.948638 2.508287 9 N 2.566286 5.587341 5.303635 4.211034 5.163807 10 N 9.355290 11.599197 12.208012 11.763728 12.728395 11 C 6.848965 6.502131 4.477500 4.013420 3.154570 12 C 6.916327 6.794293 3.014991 4.248450 3.757201 13 C 4.688803 6.143566 2.788830 2.416778 2.489219 14 C 3.360716 4.916092 2.989555 1.376066 1.905919 15 C 3.717198 3.692480 2.419362 2.488607 2.934682 16 C 3.602740 2.338435 3.607016 2.807375 3.151853 17 C 4.703186 1.342615 3.994843 4.134305 4.373546 18 C 5.614530 2.404718 3.562151 5.050073 5.326506 19 C 5.817837 3.585932 2.341110 4.869797 5.122692 20 C 5.120129 4.061383 1.350514 3.804656 4.061243 21 C 2.868783 4.866260 3.246879 2.399962 3.205515 22 C 1.742523 5.005617 4.661626 2.913115 3.869540 23 C 1.714526 5.990590 7.050785 4.523143 5.441021 24 C 2.542846 6.110000 6.627203 4.952304 5.916142 25 C 3.989467 7.099968 7.664077 6.408921 7.374514 26 C 4.706027 8.062787 9.010732 7.374345 8.331371 27 C 6.081259 9.114391 10.044814 8.708767 9.670906 28 C 6.767042 9.315508 9.914344 9.180214 10.145696 29 C 6.299631 8.506658 8.714326 8.433879 9.385728 30 C 4.982980 7.370669 7.506937 7.048779 7.999740 31 C 8.198037 10.560790 11.166577 10.608407 11.573452 32 H 7.361099 6.764529 5.441373 4.592288 3.648920 33 H 7.420955 7.282033 2.761490 4.940042 4.601729 34 H 3.020906 2.591969 4.485386 2.428897 2.780231 35 H 6.241896 2.669733 4.491320 6.024022 6.347792 36 H 3.734612 5.610688 3.030662 3.326958 4.057061 37 H 2.446277 6.588322 8.087927 5.294071 6.157613 38 H 4.433332 8.166226 9.364001 7.229420 8.159340 39 H 6.778410 9.926383 11.065487 9.500546 10.452926 40 H 7.123323 8.915586 8.841451 9.050100 9.981230 41 H 4.919312 6.875165 6.569974 6.601844 7.521218 42 H 5.274623 6.506251 2.259327 3.352479 3.524232 43 H 4.702365 6.971463 3.832254 2.599082 2.703600 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181994 6.620939 6.150789 0.000000 10 N 15.678320 14.237926 13.681781 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811971 15.410903 12 C 1.322655 2.200078 1.340549 7.194398 14.602514 13 C 3.609829 2.432717 1.452929 4.912329 12.370975 14 C 4.480625 2.871164 2.438415 3.779514 11.382497 15 C 4.923511 3.735784 3.286259 3.585354 10.939875 16 C 5.545517 4.219114 4.204088 3.989364 11.057385 17 C 6.140391 5.177303 5.143652 4.763456 11.238134 18 C 6.414970 5.851395 5.517234 5.014579 11.064541 19 C 5.670291 5.359359 4.752793 4.980989 11.298228 20 C 4.764376 4.266133 3.537191 4.479211 11.388757 21 C 5.778416 4.332118 3.760722 2.408605 9.954179 22 C 7.084293 5.394091 5.047189 1.301525 8.877407 23 C 9.193512 7.256053 7.183718 2.306981 7.768295 24 C 9.300257 7.567237 7.257603 1.376982 6.865846 25 C 10.626955 8.980619 8.586865 2.459327 5.390087 26 C 11.805659 10.039961 9.744851 3.737049 4.831788 27 C 13.039111 11.342129 10.982059 4.876594 3.509241 28 C 13.212422 11.691301 11.193846 5.074558 2.595220 29 C 12.178954 10.804415 10.209469 4.229189 3.510289 30 C 10.852783 9.431023 8.869504 2.845659 4.833025 31 C 14.570689 13.097427 12.564494 6.476491 1.159833 32 H 2.150652 2.100278 3.131275 8.562973 16.160912 33 H 2.150385 3.228120 2.128975 7.341938 14.525100 34 H 5.852856 4.200538 4.460025 4.096904 11.170321 35 H 7.452154 6.933247 6.600152 5.442039 10.772074 36 H 6.027946 4.878733 4.035734 2.571398 9.727532 37 H 10.054199 8.034317 8.076759 3.349824 7.731179 38 H 11.849561 9.953467 9.787615 4.091068 5.633147 39 H 13.949274 12.179290 11.880676 5.839040 3.491191 40 H 12.494394 11.279025 10.588679 4.862112 3.493132 41 H 10.075949 8.806491 8.150528 2.479002 5.649358 42 H 3.933458 3.307650 2.068635 4.962787 12.160906 43 H 4.155117 2.793257 2.085096 5.134234 12.484701 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056602 3.614562 1.517768 0.000000 15 C 4.658322 4.122788 2.692125 1.572098 0.000000 16 C 5.043910 5.040800 3.893804 2.590434 1.479086 17 C 5.771251 5.741036 4.991041 3.827765 2.451107 18 C 6.345684 5.883238 5.310171 4.373755 2.813111 19 C 5.827628 4.972195 4.517282 3.896143 2.435374 20 C 4.883530 3.909818 3.185586 2.686997 1.469433 21 C 5.477267 4.792697 2.598768 1.469024 1.584592 22 C 6.610919 6.176940 3.886066 2.620848 2.680470 23 C 8.506924 8.407934 6.088533 4.794254 4.887763 24 C 8.796819 8.380962 6.046683 4.835979 4.718615 25 C 10.195683 9.652204 7.329815 6.190554 5.946518 26 C 11.283951 10.869293 8.494519 7.334194 7.186325 27 C 12.574854 12.062254 9.703788 8.585245 8.353587 28 C 12.881640 12.172037 9.897560 8.852864 8.474863 29 C 11.949176 11.105985 8.924918 7.939429 7.460827 30 C 10.585372 9.802735 7.597374 6.570190 6.130758 31 C 14.277591 13.508686 11.258765 10.247893 9.829911 32 H 1.080213 3.136533 4.463221 4.873032 5.426506 33 H 3.150503 1.079563 2.876452 4.063525 4.430825 34 H 5.115708 5.456994 4.160560 2.759298 2.219281 35 H 7.404741 6.933316 6.349494 5.375710 3.807093 36 H 5.950312 4.890344 2.756745 2.177708 2.211853 37 H 9.280721 9.331927 7.031400 5.735404 5.865086 38 H 11.217495 10.981427 8.580643 7.388324 7.382912 39 H 13.427813 12.997902 10.609367 9.477106 9.302790 40 H 12.372928 11.386712 9.318725 8.419665 7.841506 41 H 9.908139 8.997586 6.901910 5.948628 5.402176 42 H 4.145739 2.666377 1.086333 2.176649 2.907511 43 H 3.904298 3.175109 1.092950 2.120433 3.562224 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448526 0.000000 19 C 2.775083 2.382837 1.350887 0.000000 20 C 2.440255 2.729900 2.349679 1.336453 0.000000 21 C 2.639515 3.734469 4.059036 3.642735 2.644891 22 C 3.100362 4.137595 4.645941 4.582721 3.860394 23 C 4.748858 5.594349 6.315815 6.620369 6.126062 24 C 4.818031 5.538984 5.952669 6.136277 5.728099 25 C 6.054267 6.589446 6.809230 7.017271 6.771100 26 C 7.169433 7.705063 8.034676 8.338864 8.098528 27 C 8.358051 8.781910 8.976238 9.282873 9.144487 28 C 8.590042 8.895833 8.862462 9.090401 9.059050 29 C 7.693833 7.958942 7.776743 7.902311 7.901641 30 C 6.385641 6.755681 6.674012 6.776165 6.670616 31 C 9.946630 10.176140 10.057201 10.289134 10.331896 32 H 5.571662 6.224368 6.926113 6.563687 5.725641 33 H 5.521574 6.133505 6.029442 4.941141 3.929313 34 H 1.082038 2.111833 3.397738 3.856979 3.429581 35 H 3.307818 2.185032 1.088529 2.160084 3.326910 36 H 3.478726 4.387711 4.375345 3.699570 2.711161 37 H 5.577776 6.368234 7.177134 7.587409 7.136479 38 H 7.268670 7.894737 8.405285 8.762402 8.441838 39 H 9.242479 9.676287 9.941777 10.298866 10.152360 40 H 8.153994 8.315986 7.947148 7.997372 8.091921 41 H 5.794678 6.125535 5.889248 5.866546 5.780897 42 H 4.305706 5.247928 5.271396 4.269416 2.964858 43 H 4.680012 5.878812 6.294717 5.551954 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093609 4.721437 3.029358 2.508522 1.400482 27 C 7.279005 5.973962 4.410656 3.779733 2.421918 28 C 7.450539 6.309412 5.210180 4.270647 2.794868 29 C 6.490755 5.521082 4.950601 3.765181 2.421881 30 C 5.131195 4.136216 3.768391 2.486044 1.399935 31 C 8.828704 7.727473 6.621498 5.706019 4.230254 32 H 6.302778 7.324391 9.050050 9.460071 10.887572 33 H 5.009489 6.461464 8.796821 8.608597 9.784775 34 H 2.960624 3.076402 4.312605 4.685106 6.013789 35 H 4.893709 5.287741 6.708810 6.258207 6.923926 36 H 1.085133 2.128778 4.479196 3.910626 4.947737 37 H 4.931999 3.482963 1.080081 2.211013 2.943516 38 H 6.288629 4.840914 2.738268 2.738073 2.162428 39 H 8.220255 6.865736 5.072242 4.653622 3.404636 40 H 6.951539 6.156802 5.889980 4.632703 3.404676 41 H 4.481567 3.742412 4.034329 2.678142 2.147181 42 H 2.758269 4.153796 6.487363 6.216877 7.367795 43 H 3.078038 4.113086 6.091157 6.147146 7.433760 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918122 13.235192 13.610277 12.727634 11.354134 33 H 11.055605 12.180034 12.174877 11.039768 9.791901 34 H 6.984637 8.246230 8.652030 7.899997 6.573139 35 H 8.102850 8.923292 8.717234 7.641308 6.671226 36 H 6.251251 7.320116 7.320569 6.249438 4.962132 37 H 2.923500 4.253715 5.283553 5.303807 4.304205 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392692 2.145006 1.083332 42 H 8.610085 9.730565 9.775278 8.706443 7.439670 43 H 8.502351 9.727591 10.008350 9.124615 7.809162 31 32 33 34 35 31 C 0.000000 32 H 15.019092 0.000000 33 H 13.463584 4.165985 0.000000 34 H 10.040012 5.510466 6.080537 0.000000 35 H 9.822114 7.950881 7.025828 4.190723 0.000000 36 H 8.638321 6.873445 4.873715 3.970078 5.143656 37 H 6.623477 9.745325 9.774922 5.015286 7.510457 38 H 4.583317 11.782596 11.261573 6.924077 8.543971 39 H 2.675138 14.051054 13.152250 9.050232 9.876195 40 H 2.676101 13.192906 11.226395 8.483352 7.734717 41 H 4.596810 10.721478 8.920122 6.136586 5.917584 42 H 11.083057 5.194896 2.573190 4.782274 6.256876 43 H 11.371412 4.811156 3.529799 4.757749 7.318233 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589661 2.280479 0.000000 39 H 8.309994 4.707681 2.454499 0.000000 40 H 6.579955 6.321475 4.956013 4.302101 0.000000 41 H 4.182929 4.775446 4.295504 4.955130 2.476303 42 H 2.492782 7.493910 8.823862 10.686082 8.984404 43 H 3.219967 6.969497 8.507363 10.579525 9.580686 41 42 43 41 H 0.000000 42 H 6.645261 0.000000 43 H 7.209447 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251303 0.0642734 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1514659341 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1173401414 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000010 0.000013 -0.000007 Rot= 1.000000 -0.000000 0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1225 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1709 219. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001701 -0.000000269 0.000000047 2 9 -0.000000253 -0.000002636 -0.000000247 3 9 -0.000001459 0.000001070 -0.000000003 4 8 0.000001479 0.000000450 0.000000183 5 1 0.000001746 0.000000716 0.000000244 6 7 0.000000316 0.000001881 0.000000133 7 7 0.000001408 0.000001312 0.000000327 8 7 0.000000453 0.000001810 0.000000118 9 7 0.000000069 0.000000005 0.000000038 10 7 -0.000001742 -0.000001407 -0.000000246 11 6 0.000001305 0.000001465 0.000000154 12 6 0.000000097 0.000002008 0.000000225 13 6 0.000000436 0.000001845 0.000000155 14 6 0.000000880 0.000001109 0.000000092 15 6 -0.000000455 -0.000000121 -0.000000009 16 6 0.000000226 -0.000000977 -0.000000009 17 6 -0.000000370 -0.000001565 -0.000000102 18 6 -0.000001613 -0.000001618 -0.000000316 19 6 -0.000001757 -0.000000440 -0.000000271 20 6 -0.000001033 0.000000272 -0.000000007 21 6 -0.000000199 0.000000603 0.000000095 22 6 0.000000533 0.000000081 0.000000096 23 6 0.000001423 -0.000000689 0.000000094 24 6 0.000000531 -0.000000377 -0.000000053 25 6 0.000000000 -0.000000634 -0.000000048 26 6 0.000000554 -0.000000981 0.000000003 27 6 0.000000090 -0.000001128 -0.000000093 28 6 -0.000000893 -0.000001016 -0.000000095 29 6 -0.000001450 -0.000000763 -0.000000100 30 6 -0.000000969 -0.000000511 -0.000000152 31 6 -0.000001415 -0.000001274 -0.000000288 32 1 0.000001740 0.000001066 0.000000227 33 1 -0.000000692 0.000002505 0.000000094 34 1 0.000000900 -0.000001055 0.000000005 35 1 -0.000002016 -0.000002024 -0.000000350 36 1 -0.000000543 0.000001181 -0.000000010 37 1 0.000002015 -0.000001089 0.000000092 38 1 0.000001333 -0.000001080 0.000000020 39 1 0.000000514 -0.000001426 -0.000000067 40 1 -0.000002206 -0.000000616 -0.000000239 41 1 -0.000001375 -0.000000272 -0.000000137 42 1 -0.000000295 0.000002206 0.000000139 43 1 0.000000988 0.000002382 0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002636 RMS 0.000001008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000051 Search for a local minimum. Step number 228 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= 5.00D-11 DEPred=-2.95D-11 R=-1.69D+00 Trust test=-1.69D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-7.44388570D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.44592 0.55408 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 -0.00000 0.00000 -0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 -0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56015 -0.00000 -0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 -0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 -0.00000 -0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 -0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 -0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 -0.00000 0.00000 -0.00000 2.05287 R20 2.06538 0.00000 -0.00000 0.00000 0.00000 2.06538 R21 2.97083 -0.00000 0.00000 -0.00000 0.00000 2.97084 R22 2.77605 -0.00000 -0.00000 0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 -0.00000 0.00000 -0.00000 2.79507 R24 2.77683 0.00000 -0.00000 0.00000 0.00000 2.77683 R25 2.99444 0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 -0.00000 0.00000 -0.00000 0.00000 2.54456 R27 2.04476 -0.00000 -0.00000 0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 -0.00000 -0.00000 -0.00000 2.73732 R29 2.55281 0.00000 0.00000 -0.00000 0.00000 2.55281 R30 2.05702 0.00000 0.00000 -0.00000 0.00000 2.05702 R31 2.52553 0.00000 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.117561D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702883 5.253425 7.299985 2 9 0 -1.095085 8.018753 3.886665 3 9 0 3.921133 9.708285 4.018106 4 8 0 3.114602 5.637900 4.848977 5 1 0 3.291244 5.419320 3.912288 6 7 0 5.239014 7.464272 0.932070 7 7 0 4.373477 6.037478 2.444567 8 7 0 4.968085 7.082792 3.068147 9 7 0 2.058793 7.509275 8.470581 10 7 0 -0.511708 9.399505 15.388685 11 6 0 4.559888 6.315732 1.166689 12 6 0 5.473107 7.920341 2.151339 13 6 0 4.956316 7.167516 4.518555 14 6 0 3.554947 6.926149 5.049148 15 6 0 2.442635 8.032168 4.944383 16 6 0 1.083253 7.559952 4.602642 17 6 0 0.139083 8.436369 4.210764 18 6 0 0.379430 9.855971 4.369469 19 6 0 1.668188 10.259564 4.336113 20 6 0 2.682291 9.397532 4.456960 21 6 0 3.103878 7.548837 6.300878 22 6 0 2.323019 6.880685 7.361966 23 6 0 1.047579 5.474336 8.868862 24 6 0 1.335558 6.724875 9.341057 25 6 0 0.939870 7.282836 10.648889 26 6 0 0.403852 6.470884 11.656246 27 6 0 0.026651 7.010274 12.875417 28 6 0 0.187879 8.381328 13.106349 29 6 0 0.728890 9.202109 12.110869 30 6 0 1.100514 8.651702 10.894282 31 6 0 -0.199012 8.944595 14.368640 32 1 0 4.193076 5.666421 0.385212 33 1 0 5.989613 8.831726 2.412213 34 1 0 0.852069 6.506197 4.686084 35 1 0 -0.453339 10.488391 4.671854 36 1 0 3.744874 8.323852 6.708294 37 1 0 0.485867 4.683651 9.344123 38 1 0 0.287455 5.404412 11.498580 39 1 0 -0.386144 6.374524 13.650256 40 1 0 0.854359 10.263540 12.292030 41 1 0 1.519976 9.281007 10.118631 42 1 0 5.344806 8.140580 4.805506 43 1 0 5.602132 6.386940 4.928631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208303 0.000000 3 F 5.961303 5.294736 0.000000 4 O 2.854508 4.931122 4.231888 0.000000 5 H 3.745251 5.098783 4.336263 0.977940 0.000000 6 N 7.611992 7.011269 4.036834 4.815696 4.105769 7 N 5.596597 5.992517 4.019385 2.743286 1.925500 8 N 5.649477 6.189348 2.981903 2.948639 2.508288 9 N 2.566286 5.587378 5.303630 4.211032 5.163805 10 N 9.355290 11.599278 12.208009 11.763726 12.728394 11 C 6.848963 6.502096 4.477499 4.013421 3.154572 12 C 6.916328 6.794276 3.014994 4.248451 3.757203 13 C 4.688808 6.143560 2.788827 2.416778 2.489220 14 C 3.360717 4.916091 2.989552 1.376067 1.905919 15 C 3.717191 3.692479 2.419362 2.488607 2.934678 16 C 3.602730 2.338435 3.607018 2.807373 3.151844 17 C 4.703178 1.342615 3.994845 4.134302 4.373533 18 C 5.614525 2.404718 3.562151 5.050071 5.326496 19 C 5.817832 3.585933 2.341110 4.869797 5.122685 20 C 5.120123 4.061383 1.350514 3.804656 4.061240 21 C 2.868783 4.866264 3.246871 2.399961 3.205513 22 C 1.742523 5.005632 4.661619 2.913114 3.869539 23 C 1.714526 5.990605 7.050778 4.523142 5.441019 24 C 2.542846 6.110036 6.627197 4.952302 5.916141 25 C 3.989468 7.100020 7.664073 6.408920 7.374513 26 C 4.706027 8.062822 9.010728 7.374343 8.331369 27 C 6.081259 9.114438 10.044810 8.708765 9.670904 28 C 6.767043 9.315580 9.914341 9.180213 10.145695 29 C 6.299632 8.506747 8.714324 8.433877 9.385728 30 C 4.982981 7.370751 7.506934 7.048778 7.999740 31 C 8.198038 10.560868 11.166574 10.608405 11.573451 32 H 7.361095 6.764487 5.441372 4.592289 3.648921 33 H 7.420957 7.282024 2.761495 4.940043 4.601731 34 H 3.020895 2.591968 4.485389 2.428895 2.780223 35 H 6.241894 2.669733 4.491320 6.024022 6.347781 36 H 3.734615 5.610693 3.030649 3.326957 4.057060 37 H 2.446276 6.588334 8.087920 5.294070 6.157612 38 H 4.433332 8.166238 9.363996 7.229419 8.159338 39 H 6.778409 9.926419 11.065483 9.500545 10.452924 40 H 7.123324 8.915692 8.841449 9.050098 9.981230 41 H 4.919313 6.875262 6.569972 6.601843 7.521218 42 H 5.274628 6.506251 2.259324 3.352478 3.524232 43 H 4.702374 6.971457 3.832251 2.599080 2.703599 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181992 6.620936 6.150786 0.000000 10 N 15.678318 14.237923 13.681775 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811968 15.410902 12 C 1.322655 2.200078 1.340549 7.194396 14.602509 13 C 3.609829 2.432717 1.452929 4.912326 12.370965 14 C 4.480624 2.871162 2.438414 3.779513 11.382495 15 C 4.923505 3.735776 3.286256 3.585362 10.939890 16 C 5.545504 4.219098 4.204079 3.989385 11.057421 17 C 6.140367 5.177279 5.143637 4.763488 11.238196 18 C 6.414944 5.851371 5.517220 5.014614 11.064610 19 C 5.670270 5.359341 4.752782 4.981013 11.298274 20 C 4.764366 4.266122 3.537186 4.479220 11.388777 21 C 5.778414 4.332115 3.760721 2.408605 9.954178 22 C 7.084291 5.394088 5.047188 1.301525 8.877407 23 C 9.193511 7.256052 7.183718 2.306980 7.768296 24 C 9.300255 7.567235 7.257601 1.376982 6.865846 25 C 10.626953 8.980616 8.586861 2.459327 5.390087 26 C 11.805659 10.039960 9.744850 3.737051 4.831788 27 C 13.039110 11.342127 10.982057 4.876595 3.509241 28 C 13.212420 11.691298 11.193841 5.074558 2.595219 29 C 12.178951 10.804411 10.209462 4.229187 3.510288 30 C 10.852781 9.431019 8.869497 2.845657 4.833025 31 C 14.570687 13.097423 12.564488 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562970 16.160913 33 H 2.150385 3.228120 2.128975 7.341937 14.525094 34 H 5.852847 4.200525 4.460020 4.096921 11.170353 35 H 7.452125 6.933223 6.600138 5.442082 10.772165 36 H 6.027943 4.878731 4.035734 2.571393 9.727523 37 H 10.054198 8.034316 8.076759 3.349824 7.731181 38 H 11.849561 9.953467 9.787618 4.091071 5.633147 39 H 13.949273 12.179288 11.880676 5.839042 3.491191 40 H 12.494390 11.279020 10.588669 4.862109 3.493132 41 H 10.075946 8.806487 8.150518 2.478998 5.649358 42 H 3.933458 3.307650 2.068635 4.962782 12.160893 43 H 4.155117 2.793258 2.085096 5.134228 12.484683 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056600 3.614561 1.517768 0.000000 15 C 4.658313 4.122786 2.692126 1.572099 0.000000 16 C 5.043892 5.040793 3.893801 2.590434 1.479085 17 C 5.771222 5.741022 4.991037 3.827764 2.451106 18 C 6.345654 5.883223 5.310169 4.373755 2.813111 19 C 5.827605 4.972183 4.517281 3.896144 2.435375 20 C 4.883518 3.909813 3.185585 2.686997 1.469433 21 C 5.477263 4.792697 2.598770 1.469024 1.584592 22 C 6.610916 6.176939 3.886066 2.620847 2.680472 23 C 8.506922 8.407934 6.088534 4.794254 4.887763 24 C 8.796817 8.380961 6.046680 4.835978 4.718621 25 C 10.195682 9.652202 7.329810 6.190553 5.946527 26 C 11.283949 10.869293 8.494519 7.334195 7.186331 27 C 12.574853 12.062253 9.703785 8.585245 8.353595 28 C 12.881639 12.172033 9.897552 8.852863 8.474876 29 C 11.949175 11.105979 8.924905 7.939427 7.460845 30 C 10.585371 9.802730 7.597361 6.570187 6.130775 31 C 14.277589 13.508682 11.258756 10.247891 9.829926 32 H 1.080213 3.136533 4.463221 4.873030 5.426494 33 H 3.150503 1.079563 2.876452 4.063526 4.430827 34 H 5.115695 5.456989 4.160559 2.759299 2.219280 35 H 7.404708 6.933300 6.349494 5.375712 3.807094 36 H 5.950309 4.890342 2.756748 2.177708 2.211852 37 H 9.280719 9.331927 7.031401 5.735404 5.865085 38 H 11.217493 10.981430 8.580649 7.388326 7.382913 39 H 13.427812 12.997902 10.609367 9.477106 9.302795 40 H 12.372927 11.386704 9.318707 8.419661 7.841527 41 H 9.908138 8.997578 6.901893 5.948624 5.402198 42 H 4.145739 2.666377 1.086333 2.176649 2.907514 43 H 3.904299 3.175109 1.092950 2.120433 3.562225 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775085 2.382838 1.350887 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639517 3.734473 4.059042 3.642739 2.644890 22 C 3.100370 4.137608 4.645956 4.582730 3.860396 23 C 4.748863 5.594361 6.315828 6.620376 6.126061 24 C 4.818048 5.539013 5.952700 6.136297 5.728105 25 C 6.054292 6.589487 6.809275 7.017300 6.771111 26 C 7.169447 7.705091 8.034707 8.338884 8.098535 27 C 8.358071 8.781947 8.976279 9.282901 9.144498 28 C 8.590075 8.895889 8.862524 9.090442 9.059067 29 C 7.693876 7.959012 7.776820 7.902362 7.901663 30 C 6.385683 6.755747 6.674085 6.776213 6.670636 31 C 9.946665 10.176200 10.057267 10.289178 10.331914 32 H 5.571640 6.224333 6.926076 6.563660 5.725626 33 H 5.521572 6.133497 6.029434 4.941135 3.929313 34 H 1.082038 2.111833 3.397737 3.856980 3.429581 35 H 3.307818 2.185032 1.088529 2.160084 3.326909 36 H 3.478727 4.387715 4.375352 3.699574 2.711158 37 H 5.577778 6.368242 7.177144 7.587414 7.136477 38 H 7.268672 7.894747 8.405299 8.762412 8.441839 39 H 9.242493 9.676315 9.941810 10.298887 10.152367 40 H 8.154046 8.316070 7.947240 7.997434 8.091948 41 H 5.794730 6.125616 5.889337 5.866606 5.780923 42 H 4.305708 5.247929 5.271400 4.269419 2.964861 43 H 4.680010 5.878809 6.294716 5.551955 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093610 4.721438 3.029357 2.508523 1.400482 27 C 7.279006 5.973963 4.410655 3.779734 2.421918 28 C 7.450538 6.309413 5.210181 4.270647 2.794868 29 C 6.490752 5.521081 4.950602 3.765181 2.421881 30 C 5.131192 4.136215 3.768393 2.486044 1.399935 31 C 8.828703 7.727473 6.621499 5.706019 4.230254 32 H 6.302773 7.324387 9.050048 9.460068 10.887571 33 H 5.009490 6.461464 8.796822 8.608596 9.784773 34 H 2.960625 3.076408 4.312609 4.685121 6.013811 35 H 4.893719 5.287760 6.708828 6.258248 6.923984 36 H 1.085133 2.128777 4.479196 3.910623 4.947732 37 H 4.931998 3.482963 1.080081 2.211013 2.943517 38 H 6.288632 4.840917 2.738265 2.738073 2.162428 39 H 8.220256 6.865738 5.072241 4.653622 3.404636 40 H 6.951535 6.156801 5.889982 4.632703 3.404676 41 H 4.481562 3.742410 4.034332 2.678142 2.147181 42 H 2.758271 4.153796 6.487363 6.216873 7.367789 43 H 3.078042 4.113087 6.091159 6.147142 7.433752 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787816 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918120 13.235190 13.610277 12.727635 11.354135 33 H 11.055606 12.180034 12.174872 11.039760 9.791893 34 H 6.984648 8.246246 8.652059 7.900035 6.573176 35 H 8.102892 8.923347 8.717315 7.641409 6.671319 36 H 6.251252 7.320115 7.320562 6.249425 4.962119 37 H 2.923498 4.253715 5.283555 5.303810 4.304208 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392692 2.145006 1.083332 42 H 8.610084 9.730561 9.775267 8.706426 7.439654 43 H 8.502351 9.727586 10.008336 9.124594 7.809142 31 32 33 34 35 31 C 0.000000 32 H 15.019092 0.000000 33 H 13.463579 4.165985 0.000000 34 H 10.040042 5.510449 6.080537 0.000000 35 H 9.822202 7.950841 7.025820 4.190723 0.000000 36 H 8.638314 6.873440 4.873715 3.970079 5.143667 37 H 6.623479 9.745323 9.774922 5.015287 7.510473 38 H 4.583317 11.782592 11.261578 6.924076 8.543992 39 H 2.675138 14.051052 13.152251 9.050242 9.876240 40 H 2.676101 13.192908 11.226383 8.483398 7.734837 41 H 4.596810 10.721481 8.920111 6.136631 5.917696 42 H 11.083045 5.194896 2.573190 4.782276 6.256881 43 H 11.371396 4.811158 3.529798 4.757747 7.318235 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589668 2.280471 0.000000 39 H 8.309996 4.707678 2.454498 0.000000 40 H 6.579937 6.321479 4.956013 4.302101 0.000000 41 H 4.182908 4.775451 4.295504 4.955130 2.476303 42 H 2.492784 7.493910 8.823869 10.686082 8.984381 43 H 3.219974 6.969500 8.507372 10.579525 9.580658 41 42 43 41 H 0.000000 42 H 6.645239 0.000000 43 H 7.209420 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251296 0.0642732 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1510682765 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1169424927 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000006 -0.000008 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 2493 2410. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2321 1481. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001726 -0.000000347 0.000000161 2 9 -0.000000068 -0.000002566 -0.000000152 3 9 -0.000001492 0.000001050 -0.000000025 4 8 0.000001514 0.000000541 0.000000174 5 1 0.000001738 0.000000645 0.000000213 6 7 0.000000365 0.000001867 0.000000129 7 7 0.000001422 0.000001345 0.000000234 8 7 0.000000543 0.000001765 0.000000160 9 7 -0.000000113 0.000000084 0.000000087 10 7 -0.000001774 -0.000001445 -0.000000383 11 6 0.000001231 0.000001397 0.000000218 12 6 0.000000015 0.000002104 0.000000194 13 6 0.000000433 0.000001880 0.000000180 14 6 0.000000645 0.000000927 0.000000087 15 6 -0.000000060 0.000000128 -0.000000027 16 6 0.000000104 -0.000000955 -0.000000094 17 6 -0.000000675 -0.000001615 -0.000000220 18 6 -0.000001417 -0.000001440 -0.000000217 19 6 -0.000001746 -0.000000717 -0.000000130 20 6 -0.000001262 0.000000409 -0.000000211 21 6 0.000000055 0.000000658 0.000000036 22 6 0.000000508 0.000000071 0.000000010 23 6 0.000001479 -0.000000629 0.000000102 24 6 0.000000475 -0.000000503 0.000000041 25 6 0.000000041 -0.000000636 -0.000000051 26 6 0.000000656 -0.000000966 -0.000000072 27 6 0.000000133 -0.000001416 -0.000000111 28 6 -0.000000878 -0.000001132 -0.000000312 29 6 -0.000001420 -0.000000577 -0.000000411 30 6 -0.000001025 -0.000000585 -0.000000174 31 6 -0.000001508 -0.000001043 0.000000269 32 1 0.000001749 0.000001063 0.000000230 33 1 -0.000000670 0.000002529 0.000000119 34 1 0.000000895 -0.000001191 0.000000003 35 1 -0.000002025 -0.000002064 -0.000000289 36 1 -0.000000521 0.000001152 0.000000043 37 1 0.000002021 -0.000001058 0.000000089 38 1 0.000001427 -0.000001072 0.000000083 39 1 0.000000576 -0.000001438 0.000000005 40 1 -0.000002320 -0.000000556 -0.000000239 41 1 -0.000001468 -0.000000253 -0.000000138 42 1 -0.000000294 0.000002192 0.000000131 43 1 0.000000983 0.000002397 0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002566 RMS 0.000001016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000412 RMS 0.000000092 Search for a local minimum. Step number 229 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 229 DE= -4.64D-11 DEPred=-3.12D-11 R= 1.49D+00 Trust test= 1.49D+00 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-2.13805294D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.39119 0.60881 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 -0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 -0.00000 0.00000 -0.00000 0.00000 2.56015 R8 2.49946 0.00000 -0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 -0.00000 0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 -0.00000 0.00000 2.60212 R15 2.19177 -0.00000 -0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 -0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 0.00000 -0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 0.00000 -0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 -0.00000 0.00000 0.00000 2.97084 R22 2.77605 0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 0.00000 0.00000 -0.00000 -0.00000 2.79507 R24 2.77683 0.00000 -0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 0.00000 -0.00000 0.00000 0.00000 2.54456 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 0.00000 0.00000 -0.00000 -0.00000 2.73732 R29 2.55281 -0.00000 -0.00000 0.00000 0.00000 2.55281 R30 2.05702 0.00000 -0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 -0.00000 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0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-3.717095D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702904 5.253416 7.299992 2 9 0 -1.095082 8.018775 3.886691 3 9 0 3.921145 9.708281 4.018112 4 8 0 3.114597 5.637898 4.848972 5 1 0 3.291237 5.419319 3.912283 6 7 0 5.238999 7.464271 0.932061 7 7 0 4.373467 6.037475 2.444560 8 7 0 4.968080 7.082786 3.068139 9 7 0 2.058798 7.509272 8.470580 10 7 0 -0.511740 9.399512 15.388669 11 6 0 4.559871 6.315732 1.166682 12 6 0 5.473098 7.920337 2.151331 13 6 0 4.956317 7.167507 4.518548 14 6 0 3.554950 6.926144 5.049146 15 6 0 2.442643 8.032170 4.944390 16 6 0 1.083257 7.559961 4.602656 17 6 0 0.139090 8.436384 4.210784 18 6 0 0.379445 9.855985 4.369489 19 6 0 1.668205 10.259572 4.336127 20 6 0 2.682304 9.397534 4.456970 21 6 0 3.103890 7.548830 6.300880 22 6 0 2.323031 6.880679 7.361969 23 6 0 1.047596 5.474328 8.868867 24 6 0 1.335567 6.724871 9.341058 25 6 0 0.939871 7.282834 10.648886 26 6 0 0.403871 6.470879 11.656251 27 6 0 0.026662 7.010271 12.875418 28 6 0 0.187863 8.381330 13.106339 29 6 0 0.728856 9.202114 12.110852 30 6 0 1.100489 8.651705 10.894268 31 6 0 -0.199036 8.944600 14.368627 32 1 0 4.193055 5.666423 0.385205 33 1 0 5.989606 8.831720 2.412205 34 1 0 0.852067 6.506208 4.686099 35 1 0 -0.453320 10.488409 4.671878 36 1 0 3.744893 8.323841 6.708296 37 1 0 0.485886 4.683643 9.344129 38 1 0 0.287495 5.404404 11.498593 39 1 0 -0.386119 6.374519 13.650263 40 1 0 0.854305 10.263549 12.292004 41 1 0 1.519937 9.281013 10.118612 42 1 0 5.344814 8.140568 4.805499 43 1 0 5.602132 6.386927 4.928618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208317 0.000000 3 F 5.961305 5.294737 0.000000 4 O 2.854506 4.931121 4.231887 0.000000 5 H 3.745251 5.098786 4.336263 0.977940 0.000000 6 N 7.611990 7.011268 4.036834 4.815694 4.105767 7 N 5.596595 5.992522 4.019388 2.743285 1.925499 8 N 5.649474 6.189349 2.981903 2.948638 2.508287 9 N 2.566286 5.587361 5.303627 4.211033 5.163805 10 N 9.355290 11.599233 12.208005 11.763726 12.728394 11 C 6.848961 6.502100 4.477501 4.013420 3.154570 12 C 6.916325 6.794274 3.014992 4.248449 3.757201 13 C 4.688803 6.143560 2.788826 2.416778 2.489219 14 C 3.360715 4.916090 2.989551 1.376066 1.905919 15 C 3.717197 3.692479 2.419362 2.488608 2.934681 16 C 3.602740 2.338435 3.607018 2.807373 3.151847 17 C 4.703191 1.342615 3.994845 4.134302 4.373536 18 C 5.614538 2.404718 3.562151 5.050071 5.326497 19 C 5.817843 3.585934 2.341110 4.869797 5.122687 20 C 5.120129 4.061383 1.350514 3.804656 4.061241 21 C 2.868783 4.866264 3.246871 2.399961 3.205513 22 C 1.742523 5.005628 4.661618 2.913114 3.869539 23 C 1.714526 5.990606 7.050778 4.523141 5.441018 24 C 2.542846 6.110022 6.627195 4.952302 5.916140 25 C 3.989467 7.099995 7.664070 6.408920 7.374513 26 C 4.706027 8.062810 9.010725 7.374343 8.331369 27 C 6.081258 9.114418 10.044807 8.708765 9.670904 28 C 6.767043 9.315542 9.914337 9.180213 10.145695 29 C 6.299632 8.506696 8.714319 8.433878 9.385727 30 C 4.982981 7.370704 7.506929 7.048778 7.999739 31 C 8.198038 10.560826 11.166570 10.608406 11.573450 32 H 7.361094 6.764492 5.441375 4.592287 3.648919 33 H 7.420953 7.282018 2.761490 4.940042 4.601729 34 H 3.020903 2.591968 4.485390 2.428896 2.780229 35 H 6.241910 2.669732 4.491320 6.024022 6.347784 36 H 3.734613 5.610693 3.030649 3.326957 4.057060 37 H 2.446277 6.588338 8.087921 5.294068 6.157611 38 H 4.433332 8.166242 9.363994 7.229418 8.159338 39 H 6.778409 9.926407 11.065480 9.500545 10.452924 40 H 7.123324 8.915628 8.841444 9.050099 9.981229 41 H 4.919313 6.875203 6.569967 6.601843 7.521217 42 H 5.274623 6.506251 2.259322 3.352478 3.524232 43 H 4.702365 6.971457 3.832249 2.599080 2.703597 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181990 6.620936 6.150787 0.000000 10 N 15.678318 14.237924 13.681780 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811968 15.410901 12 C 1.322655 2.200078 1.340549 7.194396 14.602512 13 C 3.609829 2.432717 1.452929 4.912329 12.370975 14 C 4.480624 2.871162 2.438414 3.779513 11.382497 15 C 4.923505 3.735779 3.286257 3.585356 10.939879 16 C 5.545504 4.219103 4.204080 3.989372 11.057397 17 C 6.140366 5.177283 5.143638 4.763474 11.238163 18 C 6.414941 5.851374 5.517220 5.014603 11.064579 19 C 5.670268 5.359344 4.752782 4.981005 11.298254 20 C 4.764365 4.266125 3.537186 4.479215 11.388765 21 C 5.778413 4.332116 3.760721 2.408605 9.954180 22 C 7.084289 5.394089 5.047188 1.301525 8.877407 23 C 9.193509 7.256051 7.183716 2.306980 7.768295 24 C 9.300254 7.567235 7.257601 1.376982 6.865846 25 C 10.626952 8.980616 8.586863 2.459327 5.390087 26 C 11.805656 10.039959 9.744850 3.737049 4.831788 27 C 13.039108 11.342127 10.982058 4.876595 3.509242 28 C 13.212419 11.691299 11.193845 5.074559 2.595220 29 C 12.178951 10.804412 10.209468 4.229189 3.510289 30 C 10.852780 9.431021 8.869502 2.845659 4.833025 31 C 14.570686 13.097425 12.564493 6.476491 1.159833 32 H 2.150652 2.100278 3.131275 8.562969 16.160909 33 H 2.150385 3.228120 2.128975 7.341937 14.525099 34 H 5.852849 4.200531 4.460022 4.096906 11.170326 35 H 7.452122 6.933226 6.600138 5.442071 10.772127 36 H 6.027943 4.878731 4.035734 2.571397 9.727531 37 H 10.054196 8.034314 8.076757 3.349824 7.731180 38 H 11.849558 9.953465 9.787615 4.091069 5.633147 39 H 13.949271 12.179287 11.880675 5.839041 3.491191 40 H 12.494391 11.279023 10.588677 4.862111 3.493132 41 H 10.075946 8.806489 8.150526 2.479001 5.649358 42 H 3.933459 3.307650 2.068635 4.962787 12.160906 43 H 4.155118 2.793257 2.085096 5.134235 12.484701 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056600 3.614560 1.517768 0.000000 15 C 4.658315 4.122784 2.692126 1.572099 0.000000 16 C 5.043895 5.040791 3.893802 2.590434 1.479085 17 C 5.771225 5.741019 4.991037 3.827764 2.451106 18 C 6.345655 5.883219 5.310169 4.373755 2.813111 19 C 5.827606 4.972179 4.517280 3.896144 2.435375 20 C 4.883519 3.909810 3.185585 2.686997 1.469433 21 C 5.477263 4.792695 2.598770 1.469024 1.584592 22 C 6.610915 6.176938 3.886066 2.620847 2.680471 23 C 8.506920 8.407932 6.088533 4.794253 4.887763 24 C 8.796816 8.380960 6.046682 4.835978 4.718616 25 C 10.195680 9.652202 7.329815 6.190554 5.946520 26 C 11.283947 10.869292 8.494519 7.334193 7.186326 27 C 12.574851 12.062253 9.703788 8.585245 8.353589 28 C 12.881637 12.172035 9.897560 8.852864 8.474866 29 C 11.949173 11.105983 8.924916 7.939429 7.460831 30 C 10.585369 9.802733 7.597372 6.570189 6.130762 31 C 14.277588 13.508685 11.258765 10.247892 9.829915 32 H 1.080213 3.136532 4.463221 4.873030 5.426497 33 H 3.150503 1.079563 2.876452 4.063524 4.430823 34 H 5.115700 5.456990 4.160560 2.759298 2.219280 35 H 7.404709 6.933295 6.349494 5.375713 3.807094 36 H 5.950309 4.890342 2.756747 2.177708 2.211852 37 H 9.280717 9.331925 7.031399 5.735403 5.865086 38 H 11.217491 10.981426 8.580645 7.388323 7.382912 39 H 13.427810 12.997901 10.609368 9.477105 9.302791 40 H 12.372925 11.386710 9.318723 8.419664 7.841511 41 H 9.908136 8.997583 6.901908 5.948627 5.402182 42 H 4.145739 2.666378 1.086333 2.176649 2.907514 43 H 3.904298 3.175110 1.092950 2.120433 3.562225 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775085 2.382838 1.350888 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639516 3.734473 4.059044 3.642741 2.644891 22 C 3.100366 4.137606 4.645956 4.582732 3.860396 23 C 4.748862 5.594363 6.315833 6.620381 6.126063 24 C 4.818038 5.539002 5.952692 6.136293 5.728102 25 C 6.054276 6.589468 6.809260 7.017291 6.771105 26 C 7.169439 7.705082 8.034702 8.338881 8.098531 27 C 8.358058 8.781932 8.976267 9.282893 9.144492 28 C 8.590052 8.895859 8.862498 9.090425 9.059056 29 C 7.693846 7.958972 7.776782 7.902338 7.901649 30 C 6.385654 6.755710 6.674050 6.776190 6.670623 31 C 9.946642 10.176168 10.057238 10.289159 10.331903 32 H 5.571645 6.224337 6.926079 6.563662 5.725629 33 H 5.521568 6.133491 6.029427 4.941127 3.929308 34 H 1.082038 2.111833 3.397737 3.856980 3.429581 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478726 4.387715 4.375354 3.699577 2.711159 37 H 5.577779 6.368247 7.177151 7.587420 7.136480 38 H 7.268673 7.894751 8.405305 8.762416 8.441840 39 H 9.242485 9.676306 9.941804 10.298884 10.152363 40 H 8.154010 8.316020 7.947191 7.997402 8.091930 41 H 5.794694 6.125567 5.889290 5.866575 5.780906 42 H 4.305707 5.247928 5.271399 4.269418 2.964860 43 H 4.680010 5.878809 6.294716 5.551955 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093609 4.721437 3.029357 2.508522 1.400482 27 C 7.279006 5.973963 4.410655 3.779734 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490755 5.521082 4.950601 3.765181 2.421881 30 C 5.131195 4.136216 3.768391 2.486044 1.399935 31 C 8.828705 7.727474 6.621498 5.706019 4.230254 32 H 6.302773 7.324387 9.050046 9.460066 10.887568 33 H 5.009487 6.461463 8.796819 8.608595 9.784774 34 H 2.960623 3.076401 4.312604 4.685108 6.013792 35 H 4.893721 5.287762 6.708835 6.258241 6.923967 36 H 1.085133 2.128778 4.479196 3.910626 4.947736 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288629 4.840915 2.738266 2.738073 2.162428 39 H 8.220255 6.865736 5.072241 4.653622 3.404636 40 H 6.951539 6.156802 5.889980 4.632703 3.404676 41 H 4.481566 3.742412 4.034330 2.678142 2.147181 42 H 2.758271 4.153797 6.487362 6.216876 7.367795 43 H 3.078041 4.113088 6.091157 6.147147 7.433760 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918118 13.235187 13.610273 12.727630 11.354131 33 H 11.055605 12.180033 12.174875 11.039766 9.791898 34 H 6.984636 8.246231 8.652035 7.900003 6.573145 35 H 8.102887 8.923334 8.717284 7.641363 6.671278 36 H 6.251252 7.320116 7.320569 6.249436 4.962130 37 H 2.923499 4.253715 5.283554 5.303808 4.304206 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610085 9.730565 9.775278 8.706441 7.439668 43 H 8.502353 9.727592 10.008350 9.124614 7.809161 31 32 33 34 35 31 C 0.000000 32 H 15.019088 0.000000 33 H 13.463583 4.165985 0.000000 34 H 10.040016 5.510456 6.080535 0.000000 35 H 9.822166 7.950843 7.025812 4.190722 0.000000 36 H 8.638321 6.873441 4.873713 3.970077 5.143670 37 H 6.623478 9.745321 9.774920 5.015285 7.510482 38 H 4.583317 11.782591 11.261573 6.924074 8.544001 39 H 2.675138 14.051050 13.152249 9.050231 9.876235 40 H 2.676101 13.192903 11.226392 8.483361 7.734777 41 H 4.596811 10.721475 8.920119 6.136595 5.917640 42 H 11.083057 5.194896 2.573190 4.782275 6.256881 43 H 11.371412 4.811157 3.529800 4.757748 7.318235 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589663 2.280476 0.000000 39 H 8.309995 4.707680 2.454499 0.000000 40 H 6.579952 6.321476 4.956013 4.302101 0.000000 41 H 4.182925 4.775447 4.295504 4.955130 2.476303 42 H 2.492784 7.493909 8.823864 10.686083 8.984401 43 H 3.219973 6.969497 8.507367 10.579527 9.580684 41 42 43 41 H 0.000000 42 H 6.645259 0.000000 43 H 7.209444 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251302 0.0642733 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1514485310 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1173227386 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000002 0.000006 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3157 2974. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2204 159. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001703 -0.000000261 0.000000117 2 9 -0.000000243 -0.000002608 -0.000000236 3 9 -0.000001359 0.000001134 -0.000000037 4 8 0.000001519 0.000000542 0.000000245 5 1 0.000001737 0.000000646 0.000000159 6 7 0.000000380 0.000001829 0.000000258 7 7 0.000001367 0.000001279 0.000000197 8 7 0.000000592 0.000001848 0.000000152 9 7 0.000000040 -0.000000038 -0.000000048 10 7 -0.000001755 -0.000001413 -0.000000265 11 6 0.000001236 0.000001406 0.000000127 12 6 0.000000037 0.000002149 0.000000128 13 6 0.000000430 0.000001847 0.000000218 14 6 0.000000679 0.000001075 0.000000139 15 6 -0.000000400 -0.000000110 -0.000000018 16 6 0.000000163 -0.000000928 -0.000000055 17 6 -0.000000268 -0.000001674 -0.000000127 18 6 -0.000001557 -0.000001473 -0.000000244 19 6 -0.000001922 -0.000000498 -0.000000218 20 6 -0.000001141 0.000000154 -0.000000050 21 6 -0.000000036 0.000000665 0.000000072 22 6 0.000000531 0.000000184 0.000000062 23 6 0.000001378 -0.000000737 0.000000094 24 6 0.000000551 -0.000000394 0.000000000 25 6 0.000000009 -0.000000675 -0.000000033 26 6 0.000000523 -0.000000983 0.000000022 27 6 0.000000097 -0.000001178 -0.000000104 28 6 -0.000000894 -0.000001018 -0.000000153 29 6 -0.000001434 -0.000000748 -0.000000163 30 6 -0.000000973 -0.000000459 -0.000000099 31 6 -0.000001387 -0.000001260 -0.000000243 32 1 0.000001762 0.000001054 0.000000242 33 1 -0.000000676 0.000002498 0.000000113 34 1 0.000000921 -0.000001047 -0.000000003 35 1 -0.000002003 -0.000002060 -0.000000347 36 1 -0.000000547 0.000001139 0.000000009 37 1 0.000001989 -0.000001084 0.000000113 38 1 0.000001341 -0.000001076 0.000000034 39 1 0.000000520 -0.000001429 -0.000000063 40 1 -0.000002217 -0.000000610 -0.000000238 41 1 -0.000001389 -0.000000268 -0.000000135 42 1 -0.000000291 0.000002182 0.000000130 43 1 0.000000988 0.000002398 0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002608 RMS 0.000001007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000044 Search for a local minimum. Step number 230 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= 1.09D-11 DEPred=-3.72D-11 R=-2.94D-01 Trust test=-2.94D-01 RLast= 4.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-4.91568929D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.66897 0.33103 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000705 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 -0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 -0.00000 0.00000 -0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56015 -0.00000 -0.00000 -0.00000 -0.00000 2.56015 R8 2.49946 -0.00000 -0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 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-0.00000 -0.00000 0.00000 -0.00000 0.02164 D91 0.00882 0.00000 -0.00000 0.00000 -0.00000 0.00882 D92 -3.12035 -0.00000 -0.00000 0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 -0.00000 0.00000 -0.00685 D96 3.13579 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 0.00000 0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 -0.00000 0.00000 3.12459 D100 -0.01075 0.00000 0.00000 -0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 0.00000 0.00000 -0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 -0.00000 0.00000 -0.00419 D105 0.00326 0.00000 -0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.313925D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702894 5.253419 7.299989 2 9 0 -1.095082 8.018767 3.886677 3 9 0 3.921142 9.708283 4.018112 4 8 0 3.114598 5.637899 4.848974 5 1 0 3.291239 5.419319 3.912284 6 7 0 5.239004 7.464272 0.932065 7 7 0 4.373472 6.037476 2.444563 8 7 0 4.968082 7.082788 3.068142 9 7 0 2.058795 7.509273 8.470580 10 7 0 -0.511726 9.399509 15.388676 11 6 0 4.559878 6.315732 1.166685 12 6 0 5.473101 7.920339 2.151335 13 6 0 4.956316 7.167509 4.518551 14 6 0 3.554949 6.926146 5.049147 15 6 0 2.442639 8.032170 4.944387 16 6 0 1.083256 7.559958 4.602649 17 6 0 0.139088 8.436379 4.210774 18 6 0 0.379440 9.855981 4.369480 19 6 0 1.668200 10.259569 4.336122 20 6 0 2.682299 9.397534 4.456967 21 6 0 3.103884 7.548832 6.300880 22 6 0 2.323025 6.880681 7.361968 23 6 0 1.047588 5.474331 8.868865 24 6 0 1.335563 6.724872 9.341058 25 6 0 0.939871 7.282834 10.648887 26 6 0 0.403866 6.470881 11.656250 27 6 0 0.026661 7.010271 12.875419 28 6 0 0.187870 8.381329 13.106344 29 6 0 0.728867 9.202112 12.110858 30 6 0 1.100496 8.651704 10.894273 31 6 0 -0.199025 8.944598 14.368633 32 1 0 4.193065 5.666422 0.385208 33 1 0 5.989607 8.831723 2.412209 34 1 0 0.852068 6.506205 4.686091 35 1 0 -0.453326 10.488403 4.671867 36 1 0 3.744885 8.323844 6.708295 37 1 0 0.485877 4.683646 9.344127 38 1 0 0.287484 5.404406 11.498590 39 1 0 -0.386123 6.374520 13.650263 40 1 0 0.854322 10.263546 12.292013 41 1 0 1.519947 9.281011 10.118618 42 1 0 5.344811 8.140572 4.805503 43 1 0 5.602131 6.386931 4.928624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208313 0.000000 3 F 5.961305 5.294737 0.000000 4 O 2.854507 4.931121 4.231888 0.000000 5 H 3.745251 5.098784 4.336264 0.977940 0.000000 6 N 7.611991 7.011266 4.036835 4.815694 4.105767 7 N 5.596597 5.992520 4.019389 2.743286 1.925500 8 N 5.649475 6.189347 2.981904 2.948638 2.508287 9 N 2.566286 5.587369 5.303626 4.211033 5.163806 10 N 9.355290 11.599256 12.208004 11.763727 12.728394 11 C 6.848963 6.502097 4.477502 4.013420 3.154571 12 C 6.916326 6.794272 3.014993 4.248450 3.757201 13 C 4.688805 6.143560 2.788827 2.416778 2.489219 14 C 3.360716 4.916090 2.989551 1.376066 1.905919 15 C 3.717195 3.692479 2.419362 2.488607 2.934680 16 C 3.602738 2.338435 3.607018 2.807372 3.151846 17 C 4.703188 1.342615 3.994845 4.134301 4.373534 18 C 5.614534 2.404718 3.562151 5.050071 5.326497 19 C 5.817839 3.585933 2.341110 4.869797 5.122686 20 C 5.120127 4.061383 1.350514 3.804656 4.061241 21 C 2.868783 4.866264 3.246870 2.399961 3.205513 22 C 1.742523 5.005631 4.661618 2.913114 3.869539 23 C 1.714526 5.990608 7.050777 4.523142 5.441019 24 C 2.542846 6.110030 6.627195 4.952302 5.916141 25 C 3.989467 7.100008 7.664069 6.408920 7.374513 26 C 4.706027 8.062820 9.010724 7.374343 8.331369 27 C 6.081259 9.114431 10.044806 8.708765 9.670904 28 C 6.767043 9.315561 9.914337 9.180213 10.145695 29 C 6.299632 8.506718 8.714319 8.433878 9.385728 30 C 4.982981 7.370724 7.506929 7.048778 7.999739 31 C 8.198038 10.560847 11.166569 10.608406 11.573451 32 H 7.361095 6.764489 5.441376 4.592288 3.648920 33 H 7.420954 7.282017 2.761491 4.940042 4.601730 34 H 3.020901 2.591968 4.485389 2.428895 2.780226 35 H 6.241904 2.669732 4.491320 6.024022 6.347783 36 H 3.734614 5.610693 3.030647 3.326957 4.057060 37 H 2.446277 6.588340 8.087920 5.294070 6.157612 38 H 4.433332 8.166247 9.363993 7.229418 8.159338 39 H 6.778409 9.926418 11.065479 9.500545 10.452924 40 H 7.123324 8.915653 8.841444 9.050099 9.981230 41 H 4.919313 6.875226 6.569967 6.601843 7.521218 42 H 5.274625 6.506251 2.259322 3.352478 3.524232 43 H 4.702369 6.971457 3.832250 2.599080 2.703597 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181990 6.620937 6.150787 0.000000 10 N 15.678317 14.237924 13.681778 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811968 15.410901 12 C 1.322655 2.200078 1.340549 7.194396 14.602510 13 C 3.609829 2.432717 1.452929 4.912328 12.370971 14 C 4.480624 2.871163 2.438414 3.779513 11.382496 15 C 4.923504 3.735778 3.286257 3.585358 10.939884 16 C 5.545502 4.219101 4.204079 3.989378 11.057408 17 C 6.140364 5.177282 5.143637 4.763481 11.238179 18 C 6.414940 5.851374 5.517220 5.014608 11.064593 19 C 5.670268 5.359344 4.752782 4.981008 11.298262 20 C 4.764365 4.266125 3.537186 4.479217 11.388769 21 C 5.778413 4.332116 3.760721 2.408605 9.954179 22 C 7.084290 5.394089 5.047188 1.301525 8.877407 23 C 9.193510 7.256052 7.183717 2.306980 7.768296 24 C 9.300254 7.567235 7.257601 1.376982 6.865846 25 C 10.626952 8.980617 8.586862 2.459327 5.390087 26 C 11.805657 10.039960 9.744850 3.737050 4.831788 27 C 13.039108 11.342128 10.982057 4.876595 3.509242 28 C 13.212419 11.691299 11.193843 5.074559 2.595220 29 C 12.178950 10.804413 10.209465 4.229188 3.510289 30 C 10.852780 9.431021 8.869500 2.845658 4.833025 31 C 14.570686 13.097425 12.564491 6.476491 1.159833 32 H 2.150652 2.100278 3.131275 8.562970 16.160911 33 H 2.150385 3.228120 2.128975 7.341936 14.525096 34 H 5.852847 4.200529 4.460020 4.096913 11.170339 35 H 7.452121 6.933225 6.600138 5.442076 10.772144 36 H 6.027943 4.878731 4.035734 2.571395 9.727528 37 H 10.054197 8.034316 8.076758 3.349824 7.731181 38 H 11.849559 9.953466 9.787615 4.091069 5.633148 39 H 13.949271 12.179288 11.880675 5.839041 3.491191 40 H 12.494390 11.279023 10.588675 4.862111 3.493132 41 H 10.075946 8.806489 8.150523 2.479000 5.649358 42 H 3.933458 3.307650 2.068635 4.962785 12.160900 43 H 4.155118 2.793256 2.085096 5.134232 12.484694 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056600 3.614560 1.517768 0.000000 15 C 4.658315 4.122784 2.692127 1.572099 0.000000 16 C 5.043893 5.040790 3.893801 2.590433 1.479085 17 C 5.771223 5.741018 4.991036 3.827764 2.451106 18 C 6.345654 5.883218 5.310169 4.373755 2.813111 19 C 5.827606 4.972179 4.517281 3.896144 2.435375 20 C 4.883519 3.909811 3.185585 2.686997 1.469433 21 C 5.477263 4.792695 2.598770 1.469024 1.584592 22 C 6.610916 6.176938 3.886066 2.620847 2.680472 23 C 8.506922 8.407933 6.088533 4.794254 4.887763 24 C 8.796817 8.380960 6.046681 4.835978 4.718618 25 C 10.195681 9.652202 7.329813 6.190553 5.946523 26 C 11.283948 10.869291 8.494518 7.334194 7.186329 27 C 12.574852 12.062252 9.703786 8.585245 8.353592 28 C 12.881638 12.172034 9.897556 8.852864 8.474871 29 C 11.949174 11.105980 8.924912 7.939428 7.460837 30 C 10.585370 9.802731 7.597368 6.570189 6.130767 31 C 14.277589 13.508683 11.258761 10.247892 9.829920 32 H 1.080213 3.136532 4.463221 4.873030 5.426497 33 H 3.150503 1.079563 2.876452 4.063524 4.430823 34 H 5.115697 5.456988 4.160559 2.759298 2.219280 35 H 7.404708 6.933295 6.349494 5.375712 3.807094 36 H 5.950309 4.890342 2.756747 2.177708 2.211852 37 H 9.280719 9.331926 7.031400 5.735404 5.865086 38 H 11.217492 10.981426 8.580645 7.388324 7.382913 39 H 13.427811 12.997900 10.609366 9.477106 9.302794 40 H 12.372926 11.386707 9.318718 8.419663 7.841517 41 H 9.908137 8.997581 6.901903 5.948626 5.402188 42 H 4.145739 2.666378 1.086333 2.176649 2.907514 43 H 3.904298 3.175110 1.092950 2.120433 3.562225 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775085 2.382838 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639517 3.734474 4.059043 3.642740 2.644890 22 C 3.100368 4.137608 4.645956 4.582731 3.860396 23 C 4.748864 5.594364 6.315832 6.620379 6.126063 24 C 4.818043 5.539009 5.952696 6.136295 5.728103 25 C 6.054284 6.589478 6.809267 7.017295 6.771107 26 C 7.169445 7.705089 8.034707 8.338884 8.098533 27 C 8.358066 8.781941 8.976275 9.282898 9.144494 28 C 8.590063 8.895874 8.862510 9.090432 9.059060 29 C 7.693858 7.958989 7.776797 7.902347 7.901654 30 C 6.385666 6.755725 6.674064 6.776198 6.670628 31 C 9.946653 10.176183 10.057251 10.289167 10.331907 32 H 5.571643 6.224335 6.926078 6.563662 5.725629 33 H 5.521567 6.133490 6.029427 4.941128 3.929308 34 H 1.082038 2.111833 3.397737 3.856980 3.429581 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478727 4.387715 4.375353 3.699576 2.711158 37 H 5.577781 6.368247 7.177150 7.587418 7.136479 38 H 7.268676 7.894754 8.405307 8.762416 8.441840 39 H 9.242491 9.676314 9.941810 10.298887 10.152365 40 H 8.154024 8.316040 7.947210 7.997413 8.091936 41 H 5.794707 6.125585 5.889307 5.866585 5.780911 42 H 4.305707 5.247928 5.271399 4.269419 2.964861 43 H 4.680010 5.878808 6.294716 5.551955 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093609 4.721437 3.029357 2.508523 1.400482 27 C 7.279006 5.973963 4.410655 3.779734 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490754 5.521082 4.950601 3.765181 2.421881 30 C 5.131194 4.136215 3.768392 2.486044 1.399935 31 C 8.828704 7.727474 6.621499 5.706019 4.230254 32 H 6.302773 7.324387 9.050047 9.460068 10.887570 33 H 5.009487 6.461462 8.796820 8.608594 9.784772 34 H 2.960624 3.076405 4.312608 4.685115 6.013802 35 H 4.893721 5.287762 6.708834 6.258245 6.923976 36 H 1.085133 2.128777 4.479196 3.910624 4.947734 37 H 4.931998 3.482963 1.080081 2.211013 2.943517 38 H 6.288630 4.840915 2.738266 2.738073 2.162428 39 H 8.220255 6.865737 5.072241 4.653622 3.404636 40 H 6.951538 6.156802 5.889981 4.632703 3.404676 41 H 4.481565 3.742411 4.034330 2.678142 2.147181 42 H 2.758271 4.153796 6.487363 6.216875 7.367792 43 H 3.078042 4.113088 6.091158 6.147145 7.433757 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408163 1.386051 0.000000 31 C 3.720185 2.454026 1.435386 2.454556 3.720984 32 H 11.918119 13.235189 13.610276 12.727633 11.354133 33 H 11.055604 12.180032 12.174872 11.039763 9.791895 34 H 6.984644 8.246240 8.652047 7.900017 6.573158 35 H 8.102893 8.923343 8.717298 7.641382 6.671294 36 H 6.251251 7.320115 7.320566 6.249432 4.962125 37 H 2.923499 4.253715 5.283554 5.303808 4.304206 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610084 9.730563 9.775273 8.706435 7.439663 43 H 8.502351 9.727589 10.008344 9.124606 7.809154 31 32 33 34 35 31 C 0.000000 32 H 15.019090 0.000000 33 H 13.463580 4.165985 0.000000 34 H 10.040029 5.510453 6.080533 0.000000 35 H 9.822183 7.950842 7.025812 4.190722 0.000000 36 H 8.638318 6.873441 4.873713 3.970078 5.143669 37 H 6.623478 9.745323 9.774920 5.015288 7.510480 38 H 4.583317 11.782592 11.261573 6.924079 8.544002 39 H 2.675138 14.051051 13.152248 9.050240 9.876241 40 H 2.676101 13.192905 11.226388 8.483376 7.734800 41 H 4.596811 10.721478 8.920115 6.136609 5.917660 42 H 11.083052 5.194896 2.573190 4.782275 6.256881 43 H 11.371405 4.811157 3.529800 4.757747 7.318235 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589663 2.280475 0.000000 39 H 8.309994 4.707680 2.454498 0.000000 40 H 6.579946 6.321477 4.956013 4.302101 0.000000 41 H 4.182920 4.775448 4.295504 4.955130 2.476303 42 H 2.492784 7.493909 8.823864 10.686081 8.984394 43 H 3.219974 6.969498 8.507367 10.579525 9.580675 41 42 43 41 H 0.000000 42 H 6.645252 0.000000 43 H 7.209436 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251299 0.0642733 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1512237810 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1170979925 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1914 1856. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1806 1313. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 2 cycles NFock= 2 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 0.000001782 -0.000000267 0.000000105 2 9 -0.000000338 -0.000002624 -0.000000229 3 9 -0.000001315 0.000001140 -0.000000098 4 8 0.000001537 0.000000548 0.000000217 5 1 0.000001736 0.000000637 0.000000175 6 7 0.000000349 0.000001837 0.000000289 7 7 0.000001320 0.000001252 0.000000198 8 7 0.000000642 0.000001873 0.000000216 9 7 -0.000000022 -0.000000031 -0.000000134 10 7 -0.000001807 -0.000001410 -0.000000300 11 6 0.000001233 0.000001437 0.000000088 12 6 0.000000057 0.000002129 0.000000071 13 6 0.000000439 0.000001856 0.000000248 14 6 0.000000625 0.000001044 0.000000145 15 6 -0.000000421 -0.000000097 -0.000000081 16 6 0.000000205 -0.000000927 -0.000000039 17 6 -0.000000160 -0.000001647 -0.000000043 18 6 -0.000001616 -0.000001539 -0.000000234 19 6 -0.000001925 -0.000000308 -0.000000255 20 6 -0.000001153 0.000000001 0.000000029 21 6 -0.000000034 0.000000617 0.000000027 22 6 0.000000536 0.000000200 0.000000130 23 6 0.000001411 -0.000000777 0.000000105 24 6 0.000000565 -0.000000337 -0.000000017 25 6 0.000000023 -0.000000672 -0.000000005 26 6 0.000000594 -0.000000997 0.000000026 27 6 0.000000129 -0.000001193 -0.000000083 28 6 -0.000000911 -0.000001030 -0.000000183 29 6 -0.000001493 -0.000000717 -0.000000198 30 6 -0.000001005 -0.000000465 -0.000000121 31 6 -0.000001367 -0.000001241 -0.000000176 32 1 0.000001736 0.000001069 0.000000248 33 1 -0.000000679 0.000002482 0.000000120 34 1 0.000000918 -0.000001003 0.000000011 35 1 -0.000001987 -0.000002070 -0.000000358 36 1 -0.000000542 0.000001138 0.000000012 37 1 0.000001987 -0.000001098 0.000000124 38 1 0.000001390 -0.000001086 0.000000049 39 1 0.000000550 -0.000001432 -0.000000046 40 1 -0.000002275 -0.000000605 -0.000000255 41 1 -0.000001422 -0.000000264 -0.000000151 42 1 -0.000000286 0.000002191 0.000000126 43 1 0.000000994 0.000002387 0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002624 RMS 0.000001012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000061 Search for a local minimum. Step number 231 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 1.36D-12 DEPred=-6.31D-12 R=-2.16D-01 Trust test=-2.16D-01 RLast= 1.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-7.48408391D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846788D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56015 -0.00000 0.00000 0.00000 0.00000 2.56015 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 -0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 -0.00000 0.00000 0.00000 0.00000 2.54456 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 -0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 -0.00000 0.00000 0.00000 0.00000 2.79148 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 -0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 -0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 -0.00000 0.00000 0.00000 0.00000 1.86584 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 -0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94977 -0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 -0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 0.00000 0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87636 0.00000 0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 -0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 -0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 -0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 0.00000 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2.10084 A44 2.19278 -0.00000 0.00000 -0.00000 -0.00000 2.19278 A45 2.02782 0.00000 0.00000 0.00000 0.00000 2.02782 A46 2.13211 0.00000 0.00000 -0.00001 -0.00001 2.13210 A47 1.92843 -0.00000 0.00000 0.00000 0.00000 1.92843 A48 1.94508 0.00000 0.00000 0.00000 0.00000 1.94509 A49 1.99223 0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19564 -0.00000 0.00000 -0.00000 -0.00000 2.19564 A51 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A52 1.93193 -0.00000 0.00000 -0.00000 -0.00000 1.93193 A53 2.10260 0.00000 0.00000 0.00000 0.00000 2.10261 A54 2.24859 0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99686 0.00000 0.00000 0.00000 0.00000 1.99686 A56 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A57 2.20841 -0.00000 0.00000 -0.00000 -0.00000 2.20841 A58 2.11860 -0.00000 0.00000 -0.00000 -0.00000 2.11860 A59 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A60 2.07686 0.00000 0.00000 0.00000 0.00000 2.07686 A61 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A62 2.10217 -0.00000 0.00000 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D78 -1.89093 0.00000 0.00000 0.00004 0.00004 -1.89089 D79 -2.68231 0.00000 0.00000 0.00004 0.00004 -2.68227 D80 0.44308 0.00000 0.00000 0.00004 0.00004 0.44312 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13973 -0.00000 0.00000 -0.00001 -0.00001 3.13973 D83 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12162 D84 0.00998 -0.00000 0.00000 0.00000 0.00000 0.00999 D85 -2.95343 0.00000 0.00000 0.00003 0.00003 -2.95340 D86 0.18857 0.00000 0.00000 0.00003 0.00003 0.18860 D87 0.19856 0.00000 0.00000 0.00003 0.00003 0.19859 D88 -2.94263 0.00000 0.00000 0.00003 0.00003 -2.94260 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02164 0.00000 0.00000 0.00000 0.00000 0.02165 D91 0.00882 0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12035 0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13578 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 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 0.000052 0.000004 NO Predicted change in Energy=-2.944896D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702962 5.253390 7.300013 2 9 0 -1.095075 8.018818 3.886756 3 9 0 3.921175 9.708272 4.018128 4 8 0 3.114591 5.637892 4.848963 5 1 0 3.291217 5.419318 3.912270 6 7 0 5.238960 7.464277 0.932041 7 7 0 4.373430 6.037479 2.444538 8 7 0 4.968065 7.082776 3.068118 9 7 0 2.058817 7.509263 8.470581 10 7 0 -0.511828 9.399534 15.388623 11 6 0 4.559821 6.315745 1.166660 12 6 0 5.473082 7.920329 2.151311 13 6 0 4.956323 7.167484 4.518529 14 6 0 3.554960 6.926131 5.049143 15 6 0 2.442663 8.032172 4.944410 16 6 0 1.083268 7.559979 4.602694 17 6 0 0.139106 8.436413 4.210833 18 6 0 0.379479 9.856011 4.369535 19 6 0 1.668243 10.259585 4.336161 20 6 0 2.682332 9.397535 4.456993 21 6 0 3.103923 7.548813 6.300887 22 6 0 2.323065 6.880663 7.361978 23 6 0 1.047643 5.474308 8.868882 24 6 0 1.335592 6.724859 9.341063 25 6 0 0.939877 7.282830 10.648882 26 6 0 0.403909 6.470871 11.656260 27 6 0 0.026677 7.010270 12.875418 28 6 0 0.187823 8.381340 13.106314 29 6 0 0.728784 9.202128 12.110813 30 6 0 1.100440 8.651711 10.894239 31 6 0 -0.199102 8.944616 14.368591 32 1 0 4.192986 5.666449 0.385182 33 1 0 5.989605 8.831704 2.412187 34 1 0 0.852066 6.506230 4.686142 35 1 0 -0.453276 10.488444 4.671930 36 1 0 3.744940 8.323813 6.708301 37 1 0 0.485939 4.683620 9.344149 38 1 0 0.287578 5.404388 11.498622 39 1 0 -0.386078 6.374515 13.650274 40 1 0 0.854189 10.263571 12.291946 41 1 0 1.519863 9.281022 10.118572 42 1 0 5.344834 8.140538 4.805484 43 1 0 5.602134 6.386892 4.928583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208351 0.000000 3 F 5.961309 5.294740 0.000000 4 O 2.854502 4.931119 4.231886 0.000000 5 H 3.745249 5.098785 4.336263 0.977940 0.000000 6 N 7.611989 7.011267 4.036831 4.815694 4.105767 7 N 5.596591 5.992515 4.019383 2.743284 1.925499 8 N 5.649468 6.189346 2.981899 2.948638 2.508287 9 N 2.566286 5.587319 5.303617 4.211034 5.163805 10 N 9.355289 11.599116 12.207989 11.763728 12.728392 11 C 6.848961 6.502095 4.477497 4.013420 3.154570 12 C 6.916321 6.794274 3.014989 4.248450 3.757202 13 C 4.688791 6.143559 2.788823 2.416777 2.489218 14 C 3.360710 4.916089 2.989550 1.376066 1.905919 15 C 3.717210 3.692478 2.419361 2.488609 2.934683 16 C 3.602763 2.338435 3.607020 2.807373 3.151849 17 C 4.703223 1.342615 3.994847 4.134300 4.373534 18 C 5.614572 2.404717 3.562152 5.050071 5.326495 19 C 5.817870 3.585935 2.341109 4.869798 5.122686 20 C 5.120143 4.061384 1.350515 3.804655 4.061240 21 C 2.868782 4.866263 3.246868 2.399962 3.205514 22 C 1.742523 5.005621 4.661615 2.913114 3.869539 23 C 1.714526 5.990605 7.050777 4.523139 5.441016 24 C 2.542846 6.109986 6.627188 4.952302 5.916139 25 C 3.989467 7.099933 7.664059 6.408920 7.374511 26 C 4.706027 8.062771 9.010715 7.374343 8.331368 27 C 6.081258 9.114359 10.044795 8.708766 9.670903 28 C 6.767041 9.315444 9.914323 9.180213 10.145693 29 C 6.299631 8.506573 8.714304 8.433878 9.385724 30 C 4.982980 7.370594 7.506915 7.048778 7.999735 31 C 8.198036 10.560717 11.166554 10.608407 11.573448 32 H 7.361095 6.764484 5.441371 4.592287 3.648919 33 H 7.420948 7.282020 2.761488 4.940042 4.601730 34 H 3.020919 2.591968 4.485392 2.428897 2.780236 35 H 6.241952 2.669729 4.491319 6.024024 6.347783 36 H 3.734607 5.610693 3.030646 3.326957 4.057061 37 H 2.446277 6.588344 8.087921 5.294066 6.157608 38 H 4.433331 8.166240 9.363985 7.229418 8.159338 39 H 6.778409 9.926363 11.065469 9.500546 10.452924 40 H 7.123323 8.915479 8.841426 9.050100 9.981225 41 H 4.919311 6.875071 6.569951 6.601843 7.521213 42 H 5.274611 6.506251 2.259319 3.352478 3.524232 43 H 4.702345 6.971456 3.832246 2.599079 2.703596 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181988 6.620935 6.150790 0.000000 10 N 15.678315 14.237925 13.681792 7.618441 0.000000 11 C 1.354770 1.321040 2.090585 7.811964 15.410893 12 C 1.322655 2.200078 1.340549 7.194398 14.602521 13 C 3.609829 2.432717 1.452929 4.912339 12.371002 14 C 4.480624 2.871161 2.438414 3.779514 11.382501 15 C 4.923504 3.735777 3.286256 3.585339 10.939848 16 C 5.545506 4.219101 4.204081 3.989338 11.057331 17 C 6.140361 5.177275 5.143634 4.763439 11.238074 18 C 6.414929 5.851362 5.517213 5.014577 11.064498 19 C 5.670256 5.359333 4.752775 4.980989 11.298200 20 C 4.764359 4.266118 3.537181 4.479200 11.388732 21 C 5.778412 4.332114 3.760720 2.408606 9.954184 22 C 7.084288 5.394087 5.047188 1.301525 8.877408 23 C 9.193507 7.256048 7.183714 2.306981 7.768293 24 C 9.300251 7.567233 7.257603 1.376982 6.865846 25 C 10.626949 8.980615 8.586868 2.459327 5.390087 26 C 11.805653 10.039958 9.744851 3.737048 4.831788 27 C 13.039105 11.342127 10.982062 4.876594 3.509241 28 C 13.212416 11.691299 11.193854 5.074560 2.595220 29 C 12.178947 10.804412 10.209480 4.229192 3.510289 30 C 10.852776 9.431020 8.869512 2.845662 4.833025 31 C 14.570683 13.097425 12.564504 6.476493 1.159833 32 H 2.150652 2.100278 3.131275 8.562963 16.160893 33 H 2.150385 3.228120 2.128975 7.341940 14.525115 34 H 5.852860 4.200538 4.460029 4.096865 11.170252 35 H 7.452108 6.933214 6.600131 5.442048 10.772032 36 H 6.027941 4.878729 4.035732 2.571407 9.727551 37 H 10.054194 8.034311 8.076754 3.349824 7.731175 38 H 11.849555 9.953463 9.787611 4.091065 5.633148 39 H 13.949269 12.179287 11.880678 5.839040 3.491190 40 H 12.494387 11.279023 10.588693 4.862116 3.493132 41 H 10.075942 8.806488 8.150539 2.479007 5.649359 42 H 3.933459 3.307650 2.068635 4.962797 12.160937 43 H 4.155118 2.793257 2.085096 5.134254 12.484750 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056599 3.614561 1.517768 0.000000 15 C 4.658313 4.122785 2.692127 1.572101 0.000000 16 C 5.043895 5.040794 3.893802 2.590433 1.479084 17 C 5.771217 5.741017 4.991035 3.827763 2.451105 18 C 6.345641 5.883211 5.310167 4.373756 2.813111 19 C 5.827593 4.972171 4.517280 3.896147 2.435377 20 C 4.883512 3.909807 3.185584 2.686998 1.469433 21 C 5.477261 4.792695 2.598769 1.469023 1.584592 22 C 6.610914 6.176938 3.886067 2.620846 2.680468 23 C 8.506918 8.407930 6.088530 4.794250 4.887764 24 C 8.796812 8.380960 6.046688 4.835977 4.718604 25 C 10.195675 9.652205 7.329828 6.190554 5.946501 26 C 11.283944 10.869291 8.494525 7.334192 7.186314 27 C 12.574847 12.062255 9.703799 8.585245 8.353571 28 C 12.881631 12.172041 9.897581 8.852867 8.474839 29 C 11.949165 11.105991 8.924945 7.939434 7.460798 30 C 10.585361 9.802740 7.597398 6.570194 6.130731 31 C 14.277581 13.508692 11.258789 10.247896 9.829886 32 H 1.080213 3.136533 4.463221 4.873029 5.426494 33 H 3.150503 1.079563 2.876452 4.063525 4.430824 34 H 5.115710 5.456999 4.160562 2.759297 2.219279 35 H 7.404693 6.933286 6.349494 5.375716 3.807096 36 H 5.950307 4.890340 2.756746 2.177707 2.211852 37 H 9.280715 9.331923 7.031395 5.735400 5.865089 38 H 11.217490 10.981422 8.580640 7.388319 7.382908 39 H 13.427807 12.997902 10.609374 9.477105 9.302778 40 H 12.372916 11.386722 9.318759 8.419671 7.841471 41 H 9.908126 8.997593 6.901941 5.948633 5.402142 42 H 4.145740 2.666378 1.086333 2.176649 2.907514 43 H 3.904299 3.175110 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448525 0.000000 19 C 2.775087 2.382840 1.350888 0.000000 20 C 2.440255 2.729899 2.349677 1.336454 0.000000 21 C 2.639513 3.734474 4.059048 3.642748 2.644893 22 C 3.100357 4.137601 4.645959 4.582736 3.860395 23 C 4.748859 5.594366 6.315845 6.620392 6.126067 24 C 4.818011 5.538975 5.952676 6.136285 5.728092 25 C 6.054235 6.589420 6.809222 7.017267 6.771087 26 C 7.169413 7.705054 8.034683 8.338870 8.098520 27 C 8.358021 8.781888 8.976233 9.282871 9.144475 28 C 8.589995 8.895785 8.862432 9.090382 9.059028 29 C 7.693774 7.958876 7.776693 7.902279 7.901614 30 C 6.385586 6.755622 6.673971 6.776139 6.670591 31 C 9.946579 10.176085 10.057163 10.289110 10.331872 32 H 5.571644 6.224327 6.926062 6.563647 5.725620 33 H 5.521571 6.133491 6.029421 4.941122 3.929306 34 H 1.082038 2.111833 3.397736 3.856982 3.429581 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478724 4.387717 4.375361 3.699585 2.711162 37 H 5.577780 6.368255 7.177168 7.587435 7.136486 38 H 7.268666 7.894750 8.405312 8.762421 8.441837 39 H 9.242457 9.676274 9.941781 10.298870 10.152350 40 H 8.153924 8.315903 7.947078 7.997326 8.091886 41 H 5.794611 6.125458 5.889187 5.866505 5.780864 42 H 4.305707 5.247928 5.271399 4.269420 2.964861 43 H 4.680010 5.878807 6.294716 5.551956 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217240 1.367388 0.000000 25 C 4.864041 3.588689 2.539835 1.475911 0.000000 26 C 6.093607 4.721435 3.029358 2.508522 1.400482 27 C 7.279005 5.973961 4.410655 3.779733 2.421918 28 C 7.450542 6.309413 5.210178 4.270646 2.794867 29 C 6.490760 5.521083 4.950599 3.765181 2.421881 30 C 5.131200 4.136218 3.768389 2.486044 1.399935 31 C 8.828708 7.727474 6.621496 5.706019 4.230254 32 H 6.302771 7.324384 9.050043 9.460060 10.887559 33 H 5.009487 6.461462 8.796818 8.608597 9.784779 34 H 2.960615 3.076383 4.312590 4.685070 6.013741 35 H 4.893730 5.287770 6.708855 6.258228 6.923929 36 H 1.085133 2.128779 4.479197 3.910632 4.947747 37 H 4.931998 3.482963 1.080081 2.211013 2.943515 38 H 6.288624 4.840911 2.738269 2.738072 2.162428 39 H 8.220254 6.865735 5.072242 4.653622 3.404636 40 H 6.951546 6.156805 5.889977 4.632703 3.404676 41 H 4.481575 3.742415 4.034327 2.678142 2.147181 42 H 2.758269 4.153797 6.487360 6.216883 7.367809 43 H 3.078042 4.113091 6.091154 6.147160 7.433785 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399684 0.000000 29 C 2.787817 2.425246 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435387 2.454557 3.720984 32 H 11.918112 13.235179 13.610260 12.727613 11.354115 33 H 11.055605 12.180038 12.174886 11.039782 9.791912 34 H 6.984600 8.246185 8.651968 7.899924 6.573071 35 H 8.102872 8.923299 8.717209 7.641260 6.671189 36 H 6.251254 7.320123 7.320585 6.249461 4.962155 37 H 2.923501 4.253714 5.283549 5.303802 4.304201 38 H 1.084329 2.131312 3.384799 3.871985 3.401636 39 H 2.146964 1.083953 2.156989 3.407089 3.871833 40 H 3.871876 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145007 1.083332 42 H 8.610090 9.730577 9.775302 8.706475 7.439699 43 H 8.502366 9.727615 10.008390 9.124665 7.809207 31 32 33 34 35 31 C 0.000000 32 H 15.019073 0.000000 33 H 13.463597 4.165985 0.000000 34 H 10.039945 5.510466 6.080543 0.000000 35 H 9.822080 7.950823 7.025805 4.190722 0.000000 36 H 8.638340 6.873439 4.873712 3.970070 5.143681 37 H 6.623473 9.745318 9.774918 5.015275 7.510508 38 H 4.583317 11.782590 11.261567 6.924058 8.544016 39 H 2.675138 14.051045 13.152251 9.050194 9.876214 40 H 2.676101 13.192882 11.226414 8.483270 7.734642 41 H 4.596811 10.721456 8.920137 6.136508 5.917522 42 H 11.083085 5.194896 2.573190 4.782276 6.256882 43 H 11.371458 4.811157 3.529799 4.757748 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589656 2.280484 0.000000 39 H 8.309998 4.707681 2.454499 0.000000 40 H 6.579984 6.321469 4.956013 4.302101 0.000000 41 H 4.182961 4.775441 4.295504 4.955130 2.476303 42 H 2.492782 7.493905 8.823856 10.686089 8.984446 43 H 3.219973 6.969491 8.507363 10.579543 9.580748 41 42 43 41 H 0.000000 42 H 6.645300 0.000000 43 H 7.209501 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251320 0.0642736 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1526590484 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1185332264 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000016 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2282 213. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3337 1233. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 4 cycles NFock= 4 Conv=0.85D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001621 -0.000000329 0.000000127 2 9 -0.000000026 -0.000002575 -0.000000176 3 9 -0.000001583 0.000001001 0.000000027 4 8 0.000001432 0.000000433 0.000000282 5 1 0.000001736 0.000000763 0.000000176 6 7 0.000000337 0.000001877 0.000000073 7 7 0.000001489 0.000001347 0.000000242 8 7 0.000000480 0.000001720 0.000000140 9 7 0.000000047 0.000000051 0.000000279 10 7 -0.000001711 -0.000001398 -0.000000213 11 6 0.000001255 0.000001431 0.000000258 12 6 0.000000039 0.000002027 0.000000240 13 6 0.000000336 0.000001835 0.000000115 14 6 0.000000979 0.000001299 0.000000026 15 6 -0.000000225 -0.000000248 0.000000071 16 6 0.000000082 -0.000000983 -0.000000114 17 6 -0.000000757 -0.000001561 -0.000000286 18 6 -0.000001484 -0.000001428 -0.000000303 19 6 -0.000001772 -0.000000860 -0.000000148 20 6 -0.000000950 0.000000667 -0.000000159 21 6 -0.000000104 0.000000677 0.000000173 22 6 0.000000491 0.000000025 -0.000000106 23 6 0.000001413 -0.000000578 0.000000061 24 6 0.000000475 -0.000000509 0.000000020 25 6 0.000000003 -0.000000650 -0.000000101 26 6 0.000000529 -0.000000940 -0.000000005 27 6 0.000000096 -0.000001116 -0.000000107 28 6 -0.000000882 -0.000000996 -0.000000077 29 6 -0.000001449 -0.000000800 -0.000000109 30 6 -0.000000975 -0.000000518 -0.000000116 31 6 -0.000001432 -0.000001313 -0.000000380 32 1 0.000001782 0.000001048 0.000000209 33 1 -0.000000649 0.000002547 0.000000098 34 1 0.000000893 -0.000001259 -0.000000022 35 1 -0.000002029 -0.000002051 -0.000000286 36 1 -0.000000519 0.000001196 0.000000003 37 1 0.000002049 -0.000001048 0.000000077 38 1 0.000001341 -0.000001084 0.000000035 39 1 0.000000526 -0.000001426 -0.000000066 40 1 -0.000002196 -0.000000602 -0.000000232 41 1 -0.000001372 -0.000000263 -0.000000137 42 1 -0.000000291 0.000002191 0.000000151 43 1 0.000000972 0.000002401 0.000000262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002575 RMS 0.000001011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000082 Search for a local minimum. Step number 232 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 8.14D-11 DEPred=-2.94D-11 R=-2.76D+00 Trust test=-2.76D+00 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.49727902D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.38226 0.61774 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 -0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 -0.00000 0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56015 -0.00000 -0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 0.00000 0.00000 -0.00000 0.00000 2.49946 R9 2.55993 -0.00000 -0.00000 0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 -0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 0.00000 -0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 0.00000 2.45953 R14 2.60212 -0.00000 -0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 -0.00000 0.00000 2.19177 R16 2.04131 0.00000 0.00000 -0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 -0.00000 -0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 0.00000 -0.00000 0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 -0.00000 0.00000 -0.00000 2.97084 R22 2.77605 0.00000 0.00000 -0.00000 0.00000 2.77605 R23 2.79506 0.00000 0.00000 -0.00000 0.00000 2.79506 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 0.00000 0.00000 -0.00000 0.00000 2.99444 R26 2.54456 0.00000 -0.00000 0.00000 0.00000 2.54456 R27 2.04476 0.00000 0.00000 -0.00000 0.00000 2.04476 R28 2.73731 -0.00000 0.00000 -0.00000 0.00000 2.73732 R29 2.55281 0.00000 -0.00000 0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 0.02164 D91 0.00882 0.00000 -0.00000 0.00000 -0.00000 0.00882 D92 -3.12035 0.00000 -0.00000 0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 0.00000 -0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 -0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 -0.00000 0.00000 -0.00685 D96 3.13578 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 -0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 0.00000 0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 -0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 -0.00000 0.00000 -0.00419 D105 0.00326 0.00000 -0.00000 0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 -0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 -0.00000 0.00000 -0.00000 3.14148 D108 -0.00183 0.00000 -0.00000 0.00000 -0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 -0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.434609D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702923 5.253407 7.300000 2 9 0 -1.095077 8.018784 3.886705 3 9 0 3.921156 9.708278 4.018121 4 8 0 3.114596 5.637896 4.848971 5 1 0 3.291229 5.419320 3.912279 6 7 0 5.238985 7.464277 0.932056 7 7 0 4.373450 6.037481 2.444552 8 7 0 4.968074 7.082784 3.068133 9 7 0 2.058805 7.509269 8.470582 10 7 0 -0.511770 9.399520 15.388654 11 6 0 4.559850 6.315742 1.166674 12 6 0 5.473094 7.920335 2.151326 13 6 0 4.956319 7.167498 4.518542 14 6 0 3.554954 6.926140 5.049147 15 6 0 2.442649 8.032170 4.944397 16 6 0 1.083261 7.559965 4.602667 17 6 0 0.139097 8.436390 4.210795 18 6 0 0.379456 9.855991 4.369497 19 6 0 1.668218 10.259574 4.336134 20 6 0 2.682313 9.397533 4.456977 21 6 0 3.103900 7.548825 6.300883 22 6 0 2.323042 6.880674 7.361973 23 6 0 1.047611 5.474321 8.868873 24 6 0 1.335576 6.724867 9.341061 25 6 0 0.939874 7.282832 10.648886 26 6 0 0.403882 6.470877 11.656254 27 6 0 0.026665 7.010271 12.875418 28 6 0 0.187850 8.381334 13.106332 29 6 0 0.728836 9.202118 12.110841 30 6 0 1.100476 8.651707 10.894261 31 6 0 -0.199058 8.944606 14.368616 32 1 0 4.193024 5.666440 0.385196 33 1 0 5.989610 8.831714 2.412202 34 1 0 0.852068 6.506213 4.686113 35 1 0 -0.453307 10.488417 4.671884 36 1 0 3.744907 8.323832 6.708298 37 1 0 0.485904 4.683635 9.344137 38 1 0 0.287519 5.404400 11.498603 39 1 0 -0.386109 6.374519 13.650266 40 1 0 0.854272 10.263556 12.291988 41 1 0 1.519918 9.281015 10.118602 42 1 0 5.344822 8.140557 4.805496 43 1 0 5.602133 6.386914 4.928606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208330 0.000000 3 F 5.961305 5.294739 0.000000 4 O 2.854505 4.931119 4.231886 0.000000 5 H 3.745250 5.098780 4.336262 0.977940 0.000000 6 N 7.611990 7.011260 4.036832 4.815695 4.105769 7 N 5.596594 5.992509 4.019383 2.743285 1.925500 8 N 5.649472 6.189343 2.981901 2.948639 2.508288 9 N 2.566286 5.587352 5.303621 4.211033 5.163805 10 N 9.355289 11.599203 12.207997 11.763727 12.728393 11 C 6.848962 6.502086 4.477497 4.013421 3.154571 12 C 6.916324 6.794271 3.014991 4.248451 3.757203 13 C 4.688800 6.143558 2.788825 2.416777 2.489219 14 C 3.360713 4.916089 2.989550 1.376066 1.905918 15 C 3.717201 3.692479 2.419361 2.488608 2.934679 16 C 3.602748 2.338435 3.607019 2.807372 3.151844 17 C 4.703203 1.342615 3.994846 4.134300 4.373530 18 C 5.614551 2.404717 3.562152 5.050070 5.326492 19 C 5.817853 3.585934 2.341110 4.869797 5.122683 20 C 5.120133 4.061384 1.350515 3.804655 4.061238 21 C 2.868782 4.866265 3.246867 2.399961 3.205513 22 C 1.742523 5.005629 4.661615 2.913114 3.869538 23 C 1.714526 5.990610 7.050776 4.523140 5.441017 24 C 2.542846 6.110016 6.627191 4.952302 5.916139 25 C 3.989467 7.099982 7.664064 6.408920 7.374512 26 C 4.706027 8.062803 9.010719 7.374343 8.331368 27 C 6.081258 9.114405 10.044800 8.708765 9.670903 28 C 6.767042 9.315518 9.914330 9.180213 10.145693 29 C 6.299631 8.506665 8.714311 8.433878 9.385725 30 C 4.982980 7.370678 7.506922 7.048778 7.999737 31 C 8.198037 10.560798 11.166562 10.608406 11.573449 32 H 7.361094 6.764474 5.441370 4.592288 3.648920 33 H 7.420953 7.282020 2.761493 4.940043 4.601731 34 H 3.020908 2.591968 4.485391 2.428895 2.780227 35 H 6.241926 2.669731 4.491320 6.024023 6.347779 36 H 3.734611 5.610694 3.030644 3.326957 4.057060 37 H 2.446277 6.588344 8.087919 5.294068 6.157610 38 H 4.433332 8.166245 9.363989 7.229418 8.159338 39 H 6.778409 9.926398 11.065474 9.500545 10.452924 40 H 7.123323 8.915590 8.841435 9.050099 9.981227 41 H 4.919312 6.875170 6.569959 6.601843 7.521215 42 H 5.274619 6.506251 2.259321 3.352478 3.524232 43 H 4.702359 6.971455 3.832248 2.599079 2.703597 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181989 6.620935 6.150788 0.000000 10 N 15.678316 14.237924 13.681784 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811965 15.410896 12 C 1.322655 2.200078 1.340549 7.194397 14.602515 13 C 3.609829 2.432717 1.452929 4.912333 12.370984 14 C 4.480624 2.871161 2.438414 3.779513 11.382498 15 C 4.923503 3.735774 3.286255 3.585351 10.939869 16 C 5.545501 4.219095 4.204078 3.989363 11.057378 17 C 6.140357 5.177270 5.143632 4.763467 11.238140 18 C 6.414929 5.851360 5.517213 5.014600 11.064559 19 C 5.670257 5.359332 4.752776 4.981004 11.298240 20 C 4.764359 4.266117 3.537182 4.479211 11.388755 21 C 5.778412 4.332114 3.760720 2.408605 9.954181 22 C 7.084289 5.394087 5.047188 1.301525 8.877407 23 C 9.193509 7.256050 7.183716 2.306981 7.768294 24 C 9.300252 7.567233 7.257601 1.376982 6.865846 25 C 10.626950 8.980615 8.586864 2.459327 5.390087 26 C 11.805655 10.039958 9.744851 3.737049 4.831788 27 C 13.039107 11.342127 10.982060 4.876595 3.509241 28 C 13.212417 11.691298 11.193847 5.074559 2.595220 29 C 12.178948 10.804411 10.209471 4.229190 3.510289 30 C 10.852777 9.431019 8.869505 2.845660 4.833025 31 C 14.570684 13.097424 12.564496 6.476492 1.159833 32 H 2.150652 2.100278 3.131275 8.562965 16.160901 33 H 2.150385 3.228120 2.128975 7.341938 14.525105 34 H 5.852851 4.200528 4.460023 4.096894 11.170303 35 H 7.452108 6.933212 6.600131 5.442071 10.772106 36 H 6.027941 4.878729 4.035733 2.571400 9.727538 37 H 10.054196 8.034313 8.076757 3.349824 7.731178 38 H 11.849558 9.953465 9.787614 4.091068 5.633147 39 H 13.949270 12.179287 11.880677 5.839041 3.491191 40 H 12.494387 11.279021 10.588682 4.862113 3.493132 41 H 10.075943 8.806487 8.150529 2.479003 5.649358 42 H 3.933459 3.307650 2.068635 4.962790 12.160916 43 H 4.155118 2.793258 2.085096 5.134242 12.484719 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056599 3.614561 1.517768 0.000000 15 C 4.658310 4.122785 2.692127 1.572100 0.000000 16 C 5.043888 5.040791 3.893801 2.590433 1.479085 17 C 5.771211 5.741015 4.991035 3.827763 2.451106 18 C 6.345638 5.883213 5.310168 4.373755 2.813111 19 C 5.827592 4.972174 4.517280 3.896145 2.435376 20 C 4.883510 3.909808 3.185585 2.686997 1.469433 21 C 5.477261 4.792695 2.598770 1.469024 1.584592 22 C 6.610914 6.176938 3.886067 2.620847 2.680470 23 C 8.506919 8.407932 6.088532 4.794252 4.887763 24 C 8.796813 8.380960 6.046684 4.835978 4.718613 25 C 10.195677 9.652203 7.329819 6.190554 5.946515 26 C 11.283946 10.869292 8.494522 7.334193 7.186323 27 C 12.574849 12.062254 9.703792 8.585245 8.353583 28 C 12.881634 12.172037 9.897567 8.852865 8.474858 29 C 11.949169 11.105985 8.924926 7.939430 7.460821 30 C 10.585365 9.802735 7.597380 6.570191 6.130753 31 C 14.277584 13.508687 11.258773 10.247894 9.829906 32 H 1.080213 3.136533 4.463221 4.873029 5.426491 33 H 3.150503 1.079563 2.876452 4.063526 4.430826 34 H 5.115699 5.456993 4.160560 2.759298 2.219280 35 H 7.404691 6.933288 6.349494 5.375714 3.807095 36 H 5.950307 4.890341 2.756748 2.177707 2.211852 37 H 9.280717 9.331925 7.031398 5.735402 5.865087 38 H 11.217491 10.981425 8.580644 7.388322 7.382911 39 H 13.427809 12.997902 10.609371 9.477105 9.302787 40 H 12.372920 11.386713 9.318735 8.419666 7.841499 41 H 9.908130 8.997585 6.901918 5.948629 5.402170 42 H 4.145739 2.666378 1.086333 2.176649 2.907516 43 H 3.904299 3.175109 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639516 3.734475 4.059047 3.642745 2.644891 22 C 3.100365 4.137607 4.645960 4.582735 3.860396 23 C 4.748862 5.594367 6.315841 6.620387 6.126064 24 C 4.818032 5.538999 5.952693 6.136294 5.728099 25 C 6.054265 6.589458 6.809254 7.017287 6.771100 26 C 7.169432 7.705077 8.034701 8.338881 8.098528 27 C 8.358048 8.781922 8.976262 9.282890 9.144487 28 C 8.590036 8.895841 8.862484 9.090415 9.059048 29 C 7.693826 7.958948 7.776762 7.902324 7.901639 30 C 6.385636 6.755689 6.674033 6.776179 6.670614 31 C 9.946624 10.176147 10.057220 10.289147 10.331894 32 H 5.571636 6.224320 6.926058 6.563645 5.725618 33 H 5.521571 6.133492 6.029426 4.941127 3.929309 34 H 1.082038 2.111833 3.397737 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478725 4.387717 4.375358 3.699581 2.711159 37 H 5.577781 6.368253 7.177160 7.587427 7.136482 38 H 7.268672 7.894754 8.405311 8.762420 8.441839 39 H 9.242477 9.676300 9.941802 10.298882 10.152359 40 H 8.153986 8.315990 7.947164 7.997383 8.091917 41 H 5.794672 6.125540 5.889266 5.866558 5.780894 42 H 4.305708 5.247929 5.271400 4.269421 2.964862 43 H 4.680009 5.878807 6.294716 5.551956 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093609 4.721437 3.029357 2.508522 1.400482 27 C 7.279006 5.973962 4.410655 3.779733 2.421918 28 C 7.450540 6.309413 5.210179 4.270647 2.794868 29 C 6.490756 5.521082 4.950600 3.765181 2.421881 30 C 5.131196 4.136216 3.768391 2.486044 1.399935 31 C 8.828706 7.727474 6.621498 5.706019 4.230254 32 H 6.302771 7.324384 9.050045 9.460063 10.887564 33 H 5.009488 6.461463 8.796820 8.608596 9.784776 34 H 2.960620 3.076396 4.312601 4.685097 6.013777 35 H 4.893727 5.287769 6.708847 6.258244 6.923964 36 H 1.085133 2.128778 4.479196 3.910628 4.947739 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288628 4.840914 2.738267 2.738073 2.162428 39 H 8.220255 6.865736 5.072241 4.653622 3.404636 40 H 6.951541 6.156803 5.889980 4.632703 3.404676 41 H 4.481569 3.742412 4.034329 2.678142 2.147181 42 H 2.758271 4.153797 6.487361 6.216878 7.367799 43 H 3.078043 4.113090 6.091157 6.147152 7.433770 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918115 13.235183 13.610267 12.727622 11.354123 33 H 11.055606 12.180036 12.174879 11.039771 9.791903 34 H 6.984626 8.246217 8.652015 7.899980 6.573124 35 H 8.102890 8.923331 8.717270 7.641342 6.671261 36 H 6.251253 7.320119 7.320574 6.249444 4.962137 37 H 2.923499 4.253714 5.283552 5.303806 4.304204 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145006 1.083332 42 H 8.610087 9.730569 9.775285 8.706452 7.439677 43 H 8.502359 9.727602 10.008365 9.124632 7.809176 31 32 33 34 35 31 C 0.000000 32 H 15.019081 0.000000 33 H 13.463588 4.165985 0.000000 34 H 10.039995 5.510453 6.080540 0.000000 35 H 9.822148 7.950820 7.025810 4.190722 0.000000 36 H 8.638327 6.873438 4.873713 3.970074 5.143676 37 H 6.623476 9.745320 9.774920 5.015282 7.510496 38 H 4.583317 11.782590 11.261572 6.924069 8.544012 39 H 2.675138 14.051047 13.152251 9.050220 9.876235 40 H 2.676101 13.192893 11.226399 8.483334 7.734746 41 H 4.596811 10.721466 8.920125 6.136570 5.917615 42 H 11.083066 5.194896 2.573190 4.782276 6.256883 43 H 11.371429 4.811158 3.529799 4.757747 7.318236 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589661 2.280478 0.000000 39 H 8.309997 4.707680 2.454499 0.000000 40 H 6.579961 6.321474 4.956013 4.302101 0.000000 41 H 4.182935 4.775446 4.295504 4.955130 2.476303 42 H 2.492784 7.493907 8.823862 10.686085 8.984415 43 H 3.219976 6.969495 8.507368 10.579535 9.580706 41 42 43 41 H 0.000000 42 H 6.645271 0.000000 43 H 7.209463 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251309 0.0642734 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1519022637 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1177764581 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000005 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 2247 2164. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2253 2162. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001716 -0.000000339 0.000000154 2 9 -0.000000028 -0.000002552 -0.000000166 3 9 -0.000001678 0.000000997 0.000000062 4 8 0.000001502 0.000000426 0.000000176 5 1 0.000001723 0.000000701 0.000000250 6 7 0.000000374 0.000001881 0.000000101 7 7 0.000001480 0.000001453 0.000000252 8 7 0.000000548 0.000001695 0.000000098 9 7 -0.000000079 0.000000043 0.000000051 10 7 -0.000001830 -0.000001345 -0.000000151 11 6 0.000001194 0.000001342 0.000000252 12 6 -0.000000028 0.000002087 0.000000311 13 6 0.000000522 0.000001881 0.000000028 14 6 0.000000714 0.000000900 0.000000084 15 6 -0.000000148 0.000000321 -0.000000104 16 6 0.000000082 -0.000000970 -0.000000081 17 6 -0.000000757 -0.000001721 -0.000000183 18 6 -0.000001449 -0.000001511 -0.000000261 19 6 -0.000001450 -0.000000746 -0.000000144 20 6 -0.000001193 0.000000479 -0.000000258 21 6 0.000000002 0.000000680 0.000000181 22 6 0.000000504 0.000000097 0.000000042 23 6 0.000001456 -0.000000652 0.000000093 24 6 0.000000517 -0.000000487 -0.000000026 25 6 0.000000053 -0.000000623 -0.000000087 26 6 0.000000564 -0.000000994 0.000000056 27 6 0.000000146 -0.000001010 -0.000000009 28 6 -0.000000965 -0.000000998 0.000000006 29 6 -0.000001552 -0.000000808 -0.000000105 30 6 -0.000001011 -0.000000462 -0.000000101 31 6 -0.000001251 -0.000001437 -0.000000620 32 1 0.000001743 0.000001061 0.000000207 33 1 -0.000000643 0.000002536 0.000000107 34 1 0.000000897 -0.000001216 0.000000013 35 1 -0.000002112 -0.000002004 -0.000000312 36 1 -0.000000530 0.000001158 0.000000019 37 1 0.000002022 -0.000001064 0.000000097 38 1 0.000001416 -0.000001107 0.000000053 39 1 0.000000594 -0.000001432 -0.000000083 40 1 -0.000002289 -0.000000611 -0.000000286 41 1 -0.000001443 -0.000000263 -0.000000156 42 1 -0.000000289 0.000002210 0.000000154 43 1 0.000000956 0.000002404 0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002552 RMS 0.000001016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000077 Search for a local minimum. Step number 233 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -7.28D-11 DEPred=-4.43D-11 R= 1.64D+00 Trust test= 1.64D+00 RLast= 7.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-9.73812739D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.58352 0.41648 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001255 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 -0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 -0.00000 0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56015 R8 2.49946 0.00000 -0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 -0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 -0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 -0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 -0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 -0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 -0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 0.00000 -0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 -0.00000 0.00000 2.97084 R22 2.77605 0.00000 -0.00000 0.00000 0.00000 2.77605 R23 2.79506 0.00000 -0.00000 0.00000 0.00000 2.79507 R24 2.77683 -0.00000 -0.00000 0.00000 -0.00000 2.77683 R25 2.99444 0.00000 -0.00000 0.00000 0.00000 2.99444 R26 2.54456 0.00000 -0.00000 0.00000 0.00000 2.54456 R27 2.04476 0.00000 -0.00000 0.00000 0.00000 2.04476 R28 2.73732 0.00000 -0.00000 0.00000 0.00000 2.73732 R29 2.55281 0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 -0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79148 R33 2.05060 0.00000 -0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 -0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 -0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 0.00000 -0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 -0.00000 -0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 -0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 -0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 -0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 -0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 -0.00000 -0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 -0.00000 0.00000 -0.00000 0.00000 1.86583 A3 1.79405 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0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 -0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.646942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702932 5.253403 7.300003 2 9 0 -1.095077 8.018801 3.886719 3 9 0 3.921164 9.708275 4.018121 4 8 0 3.114592 5.637895 4.848968 5 1 0 3.291224 5.419320 3.912276 6 7 0 5.238978 7.464274 0.932052 7 7 0 4.373447 6.037476 2.444549 8 7 0 4.968073 7.082779 3.068129 9 7 0 2.058805 7.509268 8.470581 10 7 0 -0.511784 9.399521 15.388647 11 6 0 4.559844 6.315738 1.166671 12 6 0 5.473091 7.920331 2.151322 13 6 0 4.956320 7.167493 4.518539 14 6 0 3.554954 6.926138 5.049145 15 6 0 2.442653 8.032172 4.944400 16 6 0 1.083263 7.559973 4.602673 17 6 0 0.139100 8.436402 4.210806 18 6 0 0.379465 9.856001 4.369509 19 6 0 1.668228 10.259580 4.336143 20 6 0 2.682321 9.397535 4.456981 21 6 0 3.103905 7.548822 6.300884 22 6 0 2.323046 6.880672 7.361973 23 6 0 1.047619 5.474318 8.868875 24 6 0 1.335578 6.724865 9.341061 25 6 0 0.939873 7.282832 10.648884 26 6 0 0.403897 6.470873 11.656259 27 6 0 0.026677 7.010268 12.875421 28 6 0 0.187842 8.381334 13.106327 29 6 0 0.728812 9.202122 12.110830 30 6 0 1.100456 8.651709 10.894252 31 6 0 -0.199070 8.944607 14.368610 32 1 0 4.193017 5.666437 0.385193 33 1 0 5.989607 8.831710 2.412197 34 1 0 0.852066 6.506221 4.686118 35 1 0 -0.453294 10.488430 4.671901 36 1 0 3.744916 8.323826 6.708299 37 1 0 0.485913 4.683631 9.344140 38 1 0 0.287551 5.404393 11.498613 39 1 0 -0.386085 6.374514 13.650274 40 1 0 0.854233 10.263562 12.291971 41 1 0 1.519886 9.281020 10.118588 42 1 0 5.344825 8.140550 4.805493 43 1 0 5.602132 6.386906 4.928601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208338 0.000000 3 F 5.961307 5.294739 0.000000 4 O 2.854503 4.931120 4.231886 0.000000 5 H 3.745249 5.098783 4.336262 0.977940 0.000000 6 N 7.611989 7.011263 4.036831 4.815694 4.105767 7 N 5.596593 5.992517 4.019385 2.743285 1.925499 8 N 5.649470 6.189346 2.981901 2.948638 2.508287 9 N 2.566286 5.587341 5.303622 4.211033 5.163805 10 N 9.355289 11.599179 12.207998 11.763727 12.728392 11 C 6.848961 6.502093 4.477498 4.013420 3.154570 12 C 6.916322 6.794272 3.014989 4.248450 3.757201 13 C 4.688797 6.143559 2.788825 2.416778 2.489218 14 C 3.360712 4.916090 2.989550 1.376066 1.905919 15 C 3.717204 3.692479 2.419361 2.488608 2.934681 16 C 3.602754 2.338435 3.607019 2.807372 3.151847 17 C 4.703211 1.342615 3.994846 4.134300 4.373533 18 C 5.614558 2.404717 3.562151 5.050070 5.326494 19 C 5.817858 3.585934 2.341109 4.869797 5.122684 20 C 5.120137 4.061384 1.350515 3.804655 4.061239 21 C 2.868782 4.866264 3.246869 2.399961 3.205513 22 C 1.742523 5.005626 4.661616 2.913114 3.869538 23 C 1.714526 5.990610 7.050778 4.523139 5.441017 24 C 2.542846 6.110008 6.627192 4.952301 5.916139 25 C 3.989467 7.099968 7.664065 6.408919 7.374511 26 C 4.706027 8.062800 9.010720 7.374342 8.331368 27 C 6.081258 9.114397 10.044801 8.708765 9.670903 28 C 6.767042 9.315497 9.914331 9.180213 10.145693 29 C 6.299631 8.506634 8.714312 8.433878 9.385725 30 C 4.982980 7.370648 7.506923 7.048778 7.999737 31 C 8.198036 10.560775 11.166563 10.608406 11.573449 32 H 7.361094 6.764483 5.441372 4.592287 3.648919 33 H 7.420950 7.282018 2.761488 4.940042 4.601729 34 H 3.020914 2.591968 4.485391 2.428896 2.780230 35 H 6.241934 2.669731 4.491319 6.024023 6.347781 36 H 3.734610 5.610694 3.030647 3.326957 4.057060 37 H 2.446277 6.588348 8.087921 5.294067 6.157609 38 H 4.433332 8.166254 9.363990 7.229417 8.159337 39 H 6.778409 9.926397 11.065475 9.500544 10.452923 40 H 7.123323 8.915549 8.841436 9.050100 9.981227 41 H 4.919312 6.875130 6.569960 6.601843 7.521215 42 H 5.274617 6.506251 2.259320 3.352478 3.524231 43 H 4.702354 6.971456 3.832248 2.599079 2.703596 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181989 6.620936 6.150789 0.000000 10 N 15.678316 14.237925 13.681786 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811965 15.410896 12 C 1.322655 2.200077 1.340549 7.194397 14.602517 13 C 3.609829 2.432717 1.452929 4.912335 12.370989 14 C 4.480623 2.871162 2.438414 3.779514 11.382499 15 C 4.923503 3.735777 3.286257 3.585348 10.939864 16 C 5.545502 4.219101 4.204080 3.989356 11.057366 17 C 6.140360 5.177277 5.143635 4.763458 11.238122 18 C 6.414931 5.851367 5.517215 5.014591 11.064542 19 C 5.670258 5.359337 4.752777 4.980998 11.298230 20 C 4.764360 4.266121 3.537183 4.479208 11.388750 21 C 5.778412 4.332115 3.760721 2.408606 9.954182 22 C 7.084288 5.394088 5.047188 1.301525 8.877407 23 C 9.193508 7.256049 7.183715 2.306981 7.768294 24 C 9.300252 7.567234 7.257602 1.376982 6.865845 25 C 10.626950 8.980616 8.586866 2.459327 5.390086 26 C 11.805654 10.039958 9.744850 3.737048 4.831788 27 C 13.039106 11.342127 10.982059 4.876594 3.509241 28 C 13.212417 11.691299 11.193850 5.074559 2.595220 29 C 12.178949 10.804413 10.209475 4.229191 3.510289 30 C 10.852778 9.431021 8.869509 2.845661 4.833025 31 C 14.570684 13.097425 12.564498 6.476492 1.159833 32 H 2.150652 2.100278 3.131275 8.562965 16.160900 33 H 2.150385 3.228120 2.128975 7.341938 14.525107 34 H 5.852852 4.200533 4.460025 4.096887 11.170291 35 H 7.452111 6.933218 6.600133 5.442060 10.772084 36 H 6.027942 4.878731 4.035734 2.571402 9.727541 37 H 10.054194 8.034312 8.076755 3.349824 7.731176 38 H 11.849555 9.953463 9.787611 4.091066 5.633147 39 H 13.949269 12.179287 11.880675 5.839040 3.491191 40 H 12.494389 11.279024 10.588688 4.862114 3.493132 41 H 10.075945 8.806490 8.150535 2.479005 5.649358 42 H 3.933459 3.307650 2.068636 4.962793 12.160922 43 H 4.155118 2.793257 2.085096 5.134245 12.484725 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056599 3.614560 1.517768 0.000000 15 C 4.658313 4.122784 2.692127 1.572100 0.000000 16 C 5.043892 5.040791 3.893802 2.590433 1.479085 17 C 5.771217 5.741016 4.991036 3.827763 2.451106 18 C 6.345644 5.883213 5.310168 4.373755 2.813111 19 C 5.827596 4.972173 4.517280 3.896145 2.435376 20 C 4.883514 3.909807 3.185585 2.686997 1.469433 21 C 5.477262 4.792695 2.598770 1.469024 1.584592 22 C 6.610914 6.176938 3.886067 2.620847 2.680470 23 C 8.506919 8.407931 6.088531 4.794252 4.887765 24 C 8.796813 8.380960 6.046685 4.835978 4.718611 25 C 10.195677 9.652204 7.329821 6.190554 5.946512 26 C 11.283945 10.869290 8.494520 7.334192 7.186322 27 C 12.574848 12.062253 9.703792 8.585244 8.353582 28 C 12.881634 12.172038 9.897570 8.852865 8.474854 29 C 11.949169 11.105988 8.924933 7.939432 7.460815 30 C 10.585365 9.802738 7.597387 6.570192 6.130747 31 C 14.277584 13.508688 11.258777 10.247894 9.829901 32 H 1.080213 3.136532 4.463221 4.873029 5.426494 33 H 3.150503 1.079563 2.876452 4.063525 4.430823 34 H 5.115703 5.456993 4.160561 2.759298 2.219280 35 H 7.404698 6.933288 6.349494 5.375714 3.807095 36 H 5.950308 4.890341 2.756747 2.177708 2.211852 37 H 9.280716 9.331923 7.031396 5.735401 5.865089 38 H 11.217489 10.981421 8.580639 7.388320 7.382912 39 H 13.427808 12.997900 10.609368 9.477104 9.302787 40 H 12.372921 11.386718 9.318745 8.419669 7.841491 41 H 9.908131 8.997590 6.901929 5.948632 5.402161 42 H 4.145740 2.666378 1.086333 2.176649 2.907515 43 H 3.904299 3.175110 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639515 3.734474 4.059046 3.642744 2.644892 22 C 3.100363 4.137605 4.645958 4.582735 3.860396 23 C 4.748863 5.594368 6.315843 6.620389 6.126066 24 C 4.818027 5.538992 5.952687 6.136291 5.728098 25 C 6.054258 6.589448 6.809244 7.017281 6.771097 26 C 7.169431 7.705075 8.034700 8.338880 8.098528 27 C 8.358044 8.781917 8.976257 9.282887 9.144486 28 C 8.590026 8.895826 8.862469 9.090406 9.059044 29 C 7.693810 7.958924 7.776738 7.902309 7.901632 30 C 6.385620 6.755665 6.674010 6.776164 6.670607 31 C 9.946612 10.176129 10.057204 10.289137 10.331889 32 H 5.571641 6.224328 6.926066 6.563651 5.725622 33 H 5.521568 6.133490 6.029422 4.941123 3.929306 34 H 1.082038 2.111833 3.397737 3.856981 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478725 4.387717 4.375358 3.699581 2.711161 37 H 5.577783 6.368256 7.177164 7.587431 7.136485 38 H 7.268677 7.894761 8.405318 8.762425 8.441841 39 H 9.242477 9.676299 9.941802 10.298883 10.152360 40 H 8.153965 8.315958 7.947132 7.997362 8.091908 41 H 5.794649 6.125508 5.889233 5.866537 5.780884 42 H 4.305708 5.247929 5.271399 4.269419 2.964861 43 H 4.680010 5.878808 6.294716 5.551955 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864041 3.588689 2.539836 1.475911 0.000000 26 C 6.093608 4.721436 3.029358 2.508522 1.400482 27 C 7.279005 5.973962 4.410655 3.779733 2.421918 28 C 7.450541 6.309413 5.210179 4.270646 2.794868 29 C 6.490758 5.521083 4.950599 3.765181 2.421881 30 C 5.131198 4.136217 3.768390 2.486044 1.399935 31 C 8.828706 7.727474 6.621497 5.706018 4.230253 32 H 6.302772 7.324385 9.050044 9.460063 10.887563 33 H 5.009487 6.461462 8.796818 8.608596 9.784776 34 H 2.960619 3.076394 4.312600 4.685091 6.013769 35 H 4.893726 5.287767 6.708849 6.258238 6.923952 36 H 1.085133 2.128779 4.479196 3.910629 4.947742 37 H 4.931998 3.482963 1.080081 2.211013 2.943515 38 H 6.288626 4.840912 2.738269 2.738072 2.162428 39 H 8.220254 6.865735 5.072242 4.653622 3.404636 40 H 6.951544 6.156804 5.889978 4.632703 3.404676 41 H 4.481572 3.742414 4.034328 2.678142 2.147181 42 H 2.758271 4.153797 6.487361 6.216880 7.367802 43 H 3.078042 4.113089 6.091154 6.147153 7.433773 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918115 13.235183 13.610266 12.727621 11.354122 33 H 11.055604 12.180034 12.174881 11.039776 9.791907 34 H 6.984623 8.246212 8.652004 7.899963 6.573107 35 H 8.102888 8.923325 8.717251 7.641311 6.671232 36 H 6.251251 7.320118 7.320577 6.249450 4.962144 37 H 2.923501 4.253715 5.283551 5.303804 4.304202 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145007 1.083332 42 H 8.610086 9.730569 9.775290 8.706461 7.439686 43 H 8.502356 9.727601 10.008370 9.124642 7.809187 31 32 33 34 35 31 C 0.000000 32 H 15.019080 0.000000 33 H 13.463590 4.165985 0.000000 34 H 10.039983 5.510458 6.080538 0.000000 35 H 9.822127 7.950829 7.025807 4.190722 0.000000 36 H 8.638330 6.873440 4.873712 3.970074 5.143676 37 H 6.623475 9.745319 9.774918 5.015283 7.510501 38 H 4.583317 11.782590 11.261567 6.924073 8.544020 39 H 2.675137 14.051047 13.152248 9.050219 9.876235 40 H 2.676101 13.192891 11.226406 8.483314 7.734705 41 H 4.596811 10.721465 8.920131 6.136548 5.917574 42 H 11.083072 5.194896 2.573190 4.782276 6.256882 43 H 11.371435 4.811157 3.529800 4.757747 7.318236 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589656 2.280483 0.000000 39 H 8.309994 4.707681 2.454499 0.000000 40 H 6.579971 6.321471 4.956013 4.302101 0.000000 41 H 4.182947 4.775443 4.295504 4.955130 2.476303 42 H 2.492784 7.493906 8.823856 10.686083 8.984428 43 H 3.219974 6.969492 8.507359 10.579531 9.580721 41 42 43 41 H 0.000000 42 H 6.645285 0.000000 43 H 7.209479 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251311 0.0642735 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1520166574 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1178908487 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000007 0.000007 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3458 2682. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1886 5. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001671 -0.000000239 0.000000129 2 9 -0.000000171 -0.000002600 -0.000000230 3 9 -0.000001324 0.000001135 -0.000000054 4 8 0.000001526 0.000000531 0.000000267 5 1 0.000001741 0.000000631 0.000000130 6 7 0.000000385 0.000001799 0.000000252 7 7 0.000001346 0.000001296 0.000000189 8 7 0.000000575 0.000001810 0.000000205 9 7 0.000000078 0.000000022 0.000000045 10 7 -0.000001747 -0.000001419 -0.000000279 11 6 0.000001250 0.000001375 0.000000102 12 6 0.000000033 0.000002213 0.000000143 13 6 0.000000395 0.000001836 0.000000255 14 6 0.000000747 0.000001154 0.000000144 15 6 -0.000000369 -0.000000226 -0.000000019 16 6 0.000000172 -0.000000965 -0.000000034 17 6 -0.000000378 -0.000001534 -0.000000147 18 6 -0.000001543 -0.000001544 -0.000000213 19 6 -0.000002117 -0.000000401 -0.000000235 20 6 -0.000001055 0.000000132 -0.000000027 21 6 -0.000000065 0.000000628 0.000000013 22 6 0.000000572 0.000000109 -0.000000011 23 6 0.000001398 -0.000000730 0.000000087 24 6 0.000000502 -0.000000445 0.000000008 25 6 0.000000011 -0.000000687 -0.000000033 26 6 0.000000538 -0.000000998 -0.000000005 27 6 0.000000091 -0.000001233 -0.000000133 28 6 -0.000000900 -0.000001002 -0.000000130 29 6 -0.000001400 -0.000000717 -0.000000189 30 6 -0.000000975 -0.000000457 -0.000000123 31 6 -0.000001409 -0.000001226 -0.000000171 32 1 0.000001765 0.000001060 0.000000245 33 1 -0.000000680 0.000002493 0.000000108 34 1 0.000000928 -0.000001042 -0.000000002 35 1 -0.000001960 -0.000002089 -0.000000370 36 1 -0.000000558 0.000001171 0.000000007 37 1 0.000001989 -0.000001071 0.000000104 38 1 0.000001326 -0.000001059 0.000000026 39 1 0.000000503 -0.000001436 -0.000000059 40 1 -0.000002206 -0.000000604 -0.000000236 41 1 -0.000001383 -0.000000263 -0.000000130 42 1 -0.000000290 0.000002187 0.000000125 43 1 0.000000988 0.000002407 0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002600 RMS 0.000001008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000060 Search for a local minimum. Step number 234 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -1.82D-11 DEPred=-1.65D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-9.21794427D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.46138 0.53862 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 0.00000 0.00000 -0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 -0.00000 0.00000 2.55210 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56015 -0.00000 -0.00000 0.00000 -0.00000 2.56015 R8 2.49946 -0.00000 -0.00000 0.00000 0.00000 2.49946 R9 2.55993 0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 -0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 -0.00000 0.00000 2.74564 R13 2.45953 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-0.00000 -0.00000 0.00000 -0.00000 0.02164 D91 0.00882 0.00000 -0.00000 -0.00000 -0.00000 0.00882 D92 -3.12035 -0.00000 -0.00000 0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 -0.00000 0.00000 -0.00685 D96 3.13578 -0.00000 0.00000 -0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 -0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 -0.00000 0.00000 3.12459 D100 -0.01075 0.00000 0.00000 -0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 -0.00000 0.00000 0.00000 -3.13955 D103 3.13403 0.00000 0.00000 -0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 -0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 -0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.916188D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702925 5.253406 7.300001 2 9 0 -1.095075 8.018792 3.886705 3 9 0 3.921162 9.708277 4.018125 4 8 0 3.114593 5.637896 4.848971 5 1 0 3.291226 5.419320 3.912279 6 7 0 5.238981 7.464276 0.932055 7 7 0 4.373448 6.037478 2.444552 8 7 0 4.968074 7.082782 3.068132 9 7 0 2.058804 7.509269 8.470582 10 7 0 -0.511773 9.399519 15.388653 11 6 0 4.559846 6.315740 1.166674 12 6 0 5.473092 7.920333 2.151325 13 6 0 4.956320 7.167495 4.518542 14 6 0 3.554954 6.926139 5.049147 15 6 0 2.442651 8.032171 4.944398 16 6 0 1.083262 7.559969 4.602668 17 6 0 0.139099 8.436395 4.210795 18 6 0 0.379462 9.855996 4.369496 19 6 0 1.668224 10.259577 4.336134 20 6 0 2.682317 9.397534 4.456978 21 6 0 3.103901 7.548824 6.300884 22 6 0 2.323043 6.880674 7.361973 23 6 0 1.047613 5.474320 8.868874 24 6 0 1.335576 6.724867 9.341061 25 6 0 0.939873 7.282832 10.648886 26 6 0 0.403891 6.470875 11.656258 27 6 0 0.026674 7.010269 12.875422 28 6 0 0.187848 8.381333 13.106332 29 6 0 0.728824 9.202120 12.110837 30 6 0 1.100465 8.651708 10.894257 31 6 0 -0.199061 8.944605 14.368615 32 1 0 4.193020 5.666439 0.385196 33 1 0 5.989608 8.831712 2.412201 34 1 0 0.852067 6.506217 4.686114 35 1 0 -0.453301 10.488424 4.671882 36 1 0 3.744910 8.323830 6.708299 37 1 0 0.485907 4.683634 9.344138 38 1 0 0.287537 5.404396 11.498609 39 1 0 -0.386093 6.374515 13.650273 40 1 0 0.854252 10.263558 12.291981 41 1 0 1.519900 9.281018 10.118596 42 1 0 5.344824 8.140553 4.805496 43 1 0 5.602132 6.386909 4.928605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208335 0.000000 3 F 5.961305 5.294739 0.000000 4 O 2.854503 4.931119 4.231886 0.000000 5 H 3.745249 5.098779 4.336263 0.977940 0.000000 6 N 7.611988 7.011256 4.036832 4.815694 4.105768 7 N 5.596593 5.992509 4.019385 2.743285 1.925500 8 N 5.649471 6.189342 2.981901 2.948639 2.508288 9 N 2.566286 5.587351 5.303620 4.211032 5.163804 10 N 9.355289 11.599201 12.207996 11.763726 12.728392 11 C 6.848960 6.502084 4.477498 4.013420 3.154571 12 C 6.916323 6.794267 3.014991 4.248450 3.757202 13 C 4.688798 6.143558 2.788824 2.416777 2.489219 14 C 3.360713 4.916089 2.989549 1.376066 1.905918 15 C 3.717203 3.692479 2.419361 2.488608 2.934680 16 C 3.602751 2.338435 3.607020 2.807372 3.151844 17 C 4.703208 1.342615 3.994847 4.134300 4.373530 18 C 5.614556 2.404717 3.562151 5.050070 5.326492 19 C 5.817857 3.585935 2.341109 4.869797 5.122683 20 C 5.120135 4.061384 1.350515 3.804655 4.061238 21 C 2.868782 4.866265 3.246866 2.399961 3.205513 22 C 1.742523 5.005630 4.661614 2.913113 3.869538 23 C 1.714526 5.990614 7.050776 4.523139 5.441016 24 C 2.542846 6.110017 6.627190 4.952301 5.916139 25 C 3.989467 7.099982 7.664063 6.408919 7.374511 26 C 4.706027 8.062810 9.010718 7.374342 8.331367 27 C 6.081258 9.114410 10.044799 8.708764 9.670902 28 C 6.767042 9.315517 9.914329 9.180212 10.145693 29 C 6.299631 8.506658 8.714311 8.433878 9.385725 30 C 4.982980 7.370670 7.506921 7.048778 7.999737 31 C 8.198037 10.560796 11.166561 10.608405 11.573448 32 H 7.361093 6.764472 5.441372 4.592287 3.648919 33 H 7.420951 7.282015 2.761490 4.940042 4.601730 34 H 3.020910 2.591968 4.485392 2.428895 2.780228 35 H 6.241933 2.669730 4.491319 6.024023 6.347779 36 H 3.734611 5.610695 3.030642 3.326957 4.057060 37 H 2.446277 6.588350 8.087919 5.294066 6.157609 38 H 4.433332 8.166258 9.363988 7.229416 8.159336 39 H 6.778409 9.926407 11.065473 9.500543 10.452923 40 H 7.123323 8.915577 8.841435 9.050099 9.981227 41 H 4.919312 6.875156 6.569958 6.601843 7.521215 42 H 5.274618 6.506251 2.259320 3.352478 3.524232 43 H 4.702357 6.971455 3.832247 2.599078 2.703596 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181988 6.620935 6.150788 0.000000 10 N 15.678315 14.237924 13.681784 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811965 15.410896 12 C 1.322655 2.200078 1.340549 7.194396 14.602515 13 C 3.609829 2.432717 1.452929 4.912334 12.370986 14 C 4.480623 2.871161 2.438414 3.779513 11.382498 15 C 4.923501 3.735775 3.286256 3.585350 10.939869 16 C 5.545499 4.219096 4.204078 3.989362 11.057376 17 C 6.140354 5.177271 5.143631 4.763466 11.238138 18 C 6.414924 5.851360 5.517212 5.014600 11.064560 19 C 5.670253 5.359332 4.752775 4.981004 11.298242 20 C 4.764357 4.266118 3.537182 4.479210 11.388755 21 C 5.778411 4.332114 3.760720 2.408606 9.954181 22 C 7.084288 5.394087 5.047188 1.301525 8.877407 23 C 9.193507 7.256049 7.183715 2.306981 7.768294 24 C 9.300251 7.567233 7.257601 1.376982 6.865845 25 C 10.626949 8.980615 8.586865 2.459327 5.390086 26 C 11.805654 10.039957 9.744849 3.737049 4.831788 27 C 13.039105 11.342126 10.982059 4.876594 3.509241 28 C 13.212416 11.691298 11.193848 5.074559 2.595219 29 C 12.178948 10.804412 10.209473 4.229190 3.510289 30 C 10.852777 9.431020 8.869507 2.845661 4.833025 31 C 14.570683 13.097424 12.564497 6.476492 1.159833 32 H 2.150652 2.100278 3.131275 8.562964 16.160900 33 H 2.150385 3.228120 2.128975 7.341938 14.525105 34 H 5.852850 4.200530 4.460023 4.096891 11.170299 35 H 7.452103 6.933212 6.600130 5.442072 10.772109 36 H 6.027941 4.878730 4.035733 2.571401 9.727539 37 H 10.054194 8.034312 8.076755 3.349824 7.731177 38 H 11.849555 9.953462 9.787611 4.091067 5.633147 39 H 13.949268 12.179286 11.880675 5.839040 3.491191 40 H 12.494388 11.279023 10.588685 4.862114 3.493132 41 H 10.075944 8.806488 8.150532 2.479004 5.649358 42 H 3.933459 3.307650 2.068636 4.962791 12.160918 43 H 4.155119 2.793257 2.085096 5.134244 12.484721 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056599 3.614560 1.517768 0.000000 15 C 4.658310 4.122783 2.692127 1.572100 0.000000 16 C 5.043887 5.040789 3.893801 2.590433 1.479085 17 C 5.771209 5.741012 4.991035 3.827763 2.451106 18 C 6.345636 5.883208 5.310167 4.373755 2.813111 19 C 5.827590 4.972170 4.517280 3.896145 2.435376 20 C 4.883510 3.909806 3.185585 2.686997 1.469433 21 C 5.477261 4.792694 2.598770 1.469024 1.584592 22 C 6.610913 6.176937 3.886067 2.620847 2.680470 23 C 8.506918 8.407931 6.088531 4.794252 4.887765 24 C 8.796812 8.380959 6.046685 4.835977 4.718613 25 C 10.195676 9.652203 7.329820 6.190554 5.946514 26 C 11.283944 10.869290 8.494520 7.334192 7.186324 27 C 12.574848 12.062252 9.703791 8.585244 8.353584 28 C 12.881633 12.172037 9.897568 8.852865 8.474857 29 C 11.949169 11.105986 8.924929 7.939431 7.460820 30 C 10.585364 9.802736 7.597384 6.570192 6.130751 31 C 14.277583 13.508687 11.258775 10.247893 9.829905 32 H 1.080213 3.136533 4.463221 4.873029 5.426491 33 H 3.150503 1.079563 2.876452 4.063525 4.430823 34 H 5.115699 5.456991 4.160560 2.759298 2.219280 35 H 7.404689 6.933284 6.349494 5.375715 3.807095 36 H 5.950307 4.890341 2.756748 2.177707 2.211852 37 H 9.280715 9.331923 7.031396 5.735401 5.865088 38 H 11.217489 10.981422 8.580640 7.388320 7.382913 39 H 13.427807 12.997899 10.609368 9.477104 9.302788 40 H 12.372920 11.386715 9.318740 8.419668 7.841497 41 H 9.908130 8.997588 6.901924 5.948631 5.402167 42 H 4.145740 2.666378 1.086333 2.176649 2.907516 43 H 3.904299 3.175110 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336453 0.000000 21 C 2.639516 3.734475 4.059048 3.642745 2.644891 22 C 3.100365 4.137608 4.645962 4.582737 3.860396 23 C 4.748864 5.594371 6.315845 6.620391 6.126066 24 C 4.818031 5.539000 5.952695 6.136296 5.728100 25 C 6.054264 6.589459 6.809256 7.017289 6.771100 26 C 7.169435 7.705083 8.034708 8.338886 8.098530 27 C 8.358050 8.781926 8.976268 9.282894 9.144488 28 C 8.590035 8.895841 8.862485 9.090417 9.059048 29 C 7.693821 7.958943 7.776758 7.902322 7.901638 30 C 6.385631 6.755683 6.674029 6.776177 6.670612 31 C 9.946622 10.176146 10.057221 10.289149 10.331894 32 H 5.571635 6.224318 6.926056 6.563644 5.725618 33 H 5.521568 6.133488 6.029420 4.941122 3.929306 34 H 1.082038 2.111833 3.397737 3.856982 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478726 4.387717 4.375359 3.699582 2.711159 37 H 5.577784 6.368258 7.177166 7.587432 7.136484 38 H 7.268677 7.894763 8.405322 8.762427 8.441841 39 H 9.242481 9.676307 9.941810 10.298888 10.152362 40 H 8.153979 8.315980 7.947156 7.997379 8.091915 41 H 5.794663 6.125529 5.889256 5.866553 5.780891 42 H 4.305708 5.247929 5.271400 4.269421 2.964862 43 H 4.680009 5.878807 6.294716 5.551956 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864041 3.588689 2.539836 1.475911 0.000000 26 C 6.093608 4.721436 3.029357 2.508522 1.400482 27 C 7.279005 5.973962 4.410655 3.779733 2.421918 28 C 7.450541 6.309413 5.210179 4.270647 2.794868 29 C 6.490758 5.521083 4.950600 3.765181 2.421881 30 C 5.131197 4.136217 3.768390 2.486044 1.399935 31 C 8.828706 7.727474 6.621497 5.706019 4.230253 32 H 6.302770 7.324384 9.050043 9.460062 10.887563 33 H 5.009487 6.461462 8.796819 8.608595 9.784775 34 H 2.960620 3.076395 4.312601 4.685095 6.013775 35 H 4.893729 5.287772 6.708854 6.258249 6.923968 36 H 1.085133 2.128778 4.479196 3.910628 4.947740 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288626 4.840913 2.738268 2.738072 2.162428 39 H 8.220254 6.865735 5.072242 4.653622 3.404636 40 H 6.951543 6.156804 5.889979 4.632703 3.404676 41 H 4.481571 3.742414 4.034328 2.678142 2.147181 42 H 2.758271 4.153797 6.487361 6.216879 7.367800 43 H 3.078043 4.113090 6.091155 6.147152 7.433770 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918114 13.235182 13.610266 12.727621 11.354122 33 H 11.055604 12.180034 12.174880 11.039773 9.791905 34 H 6.984627 8.246217 8.652012 7.899974 6.573117 35 H 8.102900 8.923340 8.717273 7.641338 6.671257 36 H 6.251252 7.320118 7.320575 6.249447 4.962140 37 H 2.923500 4.253715 5.283552 5.303805 4.304203 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145007 1.083332 42 H 8.610086 9.730568 9.775287 8.706457 7.439682 43 H 8.502356 9.727600 10.008367 9.124637 7.809182 31 32 33 34 35 31 C 0.000000 32 H 15.019079 0.000000 33 H 13.463588 4.165985 0.000000 34 H 10.039991 5.510453 6.080538 0.000000 35 H 9.822151 7.950818 7.025804 4.190722 0.000000 36 H 8.638328 6.873438 4.873712 3.970074 5.143678 37 H 6.623475 9.745319 9.774919 5.015283 7.510504 38 H 4.583317 11.782589 11.261568 6.924073 8.544026 39 H 2.675138 14.051046 13.152248 9.050222 9.876248 40 H 2.676101 13.192892 11.226403 8.483326 7.734738 41 H 4.596810 10.721465 8.920128 6.136560 5.917604 42 H 11.083068 5.194896 2.573190 4.782277 6.256884 43 H 11.371430 4.811158 3.529800 4.757747 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589658 2.280481 0.000000 39 H 8.309995 4.707680 2.454499 0.000000 40 H 6.579966 6.321472 4.956013 4.302101 0.000000 41 H 4.182942 4.775444 4.295504 4.955130 2.476303 42 H 2.492784 7.493906 8.823857 10.686083 8.984422 43 H 3.219976 6.969493 8.507361 10.579530 9.580714 41 42 43 41 H 0.000000 42 H 6.645279 0.000000 43 H 7.209472 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251309 0.0642734 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1519260287 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1178002217 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000001 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3337 1233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1955 1832. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 2 cycles NFock= 2 Conv=0.91D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001729 -0.000000257 0.000000153 2 9 -0.000000230 -0.000002595 -0.000000195 3 9 -0.000001270 0.000001151 -0.000000141 4 8 0.000001516 0.000000571 0.000000252 5 1 0.000001750 0.000000628 0.000000123 6 7 0.000000372 0.000001823 0.000000271 7 7 0.000001341 0.000001238 0.000000170 8 7 0.000000604 0.000001843 0.000000232 9 7 0.000000017 0.000000041 -0.000000028 10 7 -0.000001785 -0.000001401 -0.000000266 11 6 0.000001254 0.000001413 0.000000117 12 6 0.000000032 0.000002187 0.000000064 13 6 0.000000384 0.000001841 0.000000278 14 6 0.000000675 0.000001155 0.000000137 15 6 -0.000000374 -0.000000313 0.000000003 16 6 0.000000175 -0.000000927 -0.000000091 17 6 -0.000000284 -0.000001606 -0.000000142 18 6 -0.000001618 -0.000001492 -0.000000194 19 6 -0.000002121 -0.000000351 -0.000000207 20 6 -0.000001063 0.000000085 -0.000000002 21 6 -0.000000025 0.000000635 0.000000010 22 6 0.000000544 0.000000137 0.000000000 23 6 0.000001418 -0.000000753 0.000000082 24 6 0.000000506 -0.000000440 0.000000023 25 6 0.000000014 -0.000000692 -0.000000018 26 6 0.000000593 -0.000001015 0.000000029 27 6 0.000000151 -0.000001173 -0.000000095 28 6 -0.000000925 -0.000000987 -0.000000111 29 6 -0.000001506 -0.000000736 -0.000000169 30 6 -0.000001016 -0.000000436 -0.000000123 31 6 -0.000001362 -0.000001277 -0.000000272 32 1 0.000001768 0.000001059 0.000000251 33 1 -0.000000686 0.000002491 0.000000116 34 1 0.000000931 -0.000001026 -0.000000010 35 1 -0.000001934 -0.000002111 -0.000000321 36 1 -0.000000535 0.000001153 0.000000020 37 1 0.000001998 -0.000001074 0.000000114 38 1 0.000001391 -0.000001072 0.000000049 39 1 0.000000557 -0.000001444 -0.000000047 40 1 -0.000002267 -0.000000603 -0.000000268 41 1 -0.000001425 -0.000000255 -0.000000161 42 1 -0.000000288 0.000002183 0.000000122 43 1 0.000000994 0.000002400 0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002595 RMS 0.000001014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000049 Search for a local minimum. Step number 235 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 1.05D-11 DEPred=-9.92D-12 R=-1.05D+00 Trust test=-1.05D+00 RLast= 2.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-4.48814310D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846758D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56015 -0.00000 0.00000 0.00000 0.00000 2.56015 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 -0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79507 -0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 -0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54456 -0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79148 -0.00000 0.00000 0.00000 0.00000 2.79148 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 -0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 -0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86583 -0.00000 0.00000 0.00000 0.00000 1.86584 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 -0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94977 0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 -0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 -0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 -0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 -0.00000 0.00000 -0.00000 -0.00000 1.90510 A18 1.96091 -0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00703 -0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.19278 A45 2.02782 -0.00000 0.00000 0.00000 0.00000 2.02782 A46 2.13210 0.00000 0.00000 -0.00000 -0.00000 2.13210 A47 1.92843 -0.00000 0.00000 0.00000 0.00000 1.92843 A48 1.94509 -0.00000 0.00000 0.00000 0.00000 1.94509 A49 1.99223 -0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19564 0.00000 0.00000 -0.00000 -0.00000 2.19564 A51 2.09522 -0.00000 0.00000 0.00000 0.00000 2.09522 A52 1.93193 -0.00000 0.00000 -0.00000 -0.00000 1.93193 A53 2.10260 0.00000 0.00000 0.00000 0.00000 2.10261 A54 2.24859 0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99686 -0.00000 0.00000 0.00000 0.00000 1.99686 A56 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A57 2.20841 -0.00000 0.00000 -0.00000 -0.00000 2.20841 A58 2.11860 0.00000 0.00000 -0.00000 -0.00000 2.11860 A59 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 0.00000 0.00000 0.00000 0.00000 2.07686 A61 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A62 2.10217 0.00000 0.00000 -0.00000 -0.00000 2.10217 A63 2.07330 0.00000 0.00000 0.00000 0.00000 2.07331 A64 2.08883 0.00000 0.00000 -0.00000 -0.00000 2.08883 A65 2.09943 -0.00000 0.00000 0.00000 0.00000 2.09943 A66 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A67 2.09649 0.00000 0.00000 0.00000 0.00000 2.09649 A68 2.09259 0.00000 0.00000 -0.00000 -0.00000 2.09259 A69 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A70 2.08892 0.00000 0.00000 -0.00000 -0.00000 2.08892 A71 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A72 2.09956 -0.00000 0.00000 0.00000 0.00000 2.09956 A73 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A74 2.07937 0.00000 0.00000 -0.00000 -0.00000 2.07937 A75 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A76 3.14138 0.00000 0.00000 -0.00000 -0.00000 3.14138 A77 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D1 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D2 3.13355 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D3 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00837 D4 3.12251 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.22673 D60 -2.56738 0.00000 0.00000 0.00001 0.00001 -2.56737 D61 2.28238 0.00000 0.00000 -0.00000 -0.00000 2.28237 D62 -0.05827 0.00000 0.00000 -0.00000 -0.00000 -0.05827 D63 3.13135 0.00000 0.00000 0.00000 0.00000 3.13135 D64 -0.20465 -0.00000 0.00000 0.00000 0.00000 -0.20465 D65 -0.02725 0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 0.00000 0.00000 0.00000 0.00000 -2.84012 D68 0.47926 0.00000 0.00000 0.00000 0.00000 0.47926 D69 0.49219 0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47161 0.00000 0.00000 0.00000 0.00000 -2.47161 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 0.00000 -0.00000 -0.00000 2.69418 D73 2.77576 0.00000 0.00000 -0.00001 -0.00001 2.77575 D74 -0.25339 0.00000 0.00000 -0.00000 -0.00000 -0.25340 D75 -0.06643 0.00000 0.00000 0.00003 0.00003 -0.06640 D76 3.05896 0.00000 0.00000 0.00003 0.00003 3.05899 D77 1.26688 0.00000 0.00000 0.00003 0.00003 1.26691 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-0.00000 -0.00000 3.13578 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12459 0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.172329D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702959 5.253389 7.300009 2 9 0 -1.095082 8.018844 3.886784 3 9 0 3.921174 9.708271 4.018114 4 8 0 3.114585 5.637892 4.848956 5 1 0 3.291216 5.419318 3.912263 6 7 0 5.238967 7.464265 0.932037 7 7 0 4.373442 6.037465 2.444536 8 7 0 4.968069 7.082769 3.068115 9 7 0 2.058815 7.509262 8.470577 10 7 0 -0.511832 9.399535 15.388617 11 6 0 4.559835 6.315728 1.166658 12 6 0 5.473082 7.920322 2.151307 13 6 0 4.956322 7.167480 4.518525 14 6 0 3.554958 6.926130 5.049138 15 6 0 2.442665 8.032174 4.944408 16 6 0 1.083266 7.559989 4.602696 17 6 0 0.139104 8.436430 4.210855 18 6 0 0.379484 9.856026 4.369573 19 6 0 1.668249 10.259593 4.336187 20 6 0 2.682337 9.397538 4.456997 21 6 0 3.103924 7.548810 6.300884 22 6 0 2.323064 6.880661 7.361973 23 6 0 1.047640 5.474307 8.868878 24 6 0 1.335589 6.724858 9.341058 25 6 0 0.939874 7.282829 10.648876 26 6 0 0.403929 6.470867 11.656264 27 6 0 0.026697 7.010266 12.875421 28 6 0 0.187818 8.381340 13.106308 29 6 0 0.728756 9.202132 12.110797 30 6 0 1.100413 8.651716 10.894224 31 6 0 -0.199107 8.944617 14.368584 32 1 0 4.193007 5.666427 0.385181 33 1 0 5.989598 8.831701 2.412181 34 1 0 0.852063 6.506238 4.686132 35 1 0 -0.453265 10.488458 4.671987 36 1 0 3.744944 8.323807 6.708300 37 1 0 0.485935 4.683620 9.344144 38 1 0 0.287620 5.404380 11.498633 39 1 0 -0.386039 6.374508 13.650285 40 1 0 0.854142 10.263579 12.291923 41 1 0 1.519819 9.281029 10.118550 42 1 0 5.344832 8.140535 4.805479 43 1 0 5.602133 6.386890 4.928584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208347 0.000000 3 F 5.961316 5.294736 0.000000 4 O 2.854504 4.931126 4.231887 0.000000 5 H 3.745252 5.098803 4.336263 0.977940 0.000000 6 N 7.611989 7.011295 4.036832 4.815691 4.105763 7 N 5.596594 5.992554 4.019392 2.743285 1.925498 8 N 5.649468 6.189366 2.981904 2.948637 2.508285 9 N 2.566286 5.587297 5.303626 4.211035 5.163807 10 N 9.355288 11.599079 12.207997 11.763729 12.728393 11 C 6.848963 6.502136 4.477503 4.013418 3.154567 12 C 6.916321 6.794289 3.014988 4.248447 3.757197 13 C 4.688791 6.143566 2.788828 2.416778 2.489218 14 C 3.360712 4.916092 2.989554 1.376066 1.905919 15 C 3.717212 3.692479 2.419362 2.488608 2.934685 16 C 3.602766 2.338435 3.607018 2.807375 3.151858 17 C 4.703219 1.342615 3.994845 4.134305 4.373549 18 C 5.614563 2.404717 3.562151 5.050073 5.326509 19 C 5.817863 3.585933 2.341110 4.869799 5.122695 20 C 5.120144 4.061383 1.350515 3.804656 4.061245 21 C 2.868782 4.866258 3.246877 2.399962 3.205515 22 C 1.742523 5.005609 4.661623 2.913115 3.869541 23 C 1.714526 5.990591 7.050785 4.523140 5.441019 24 C 2.542846 6.109964 6.627197 4.952303 5.916141 25 C 3.989467 7.099905 7.664068 6.408921 7.374513 26 C 4.706027 8.062759 9.010724 7.374344 8.331370 27 C 6.081258 9.114341 10.044804 8.708766 9.670905 28 C 6.767041 9.315409 9.914331 9.180214 10.145694 29 C 6.299630 8.506523 8.714312 8.433880 9.385726 30 C 4.982979 7.370545 7.506924 7.048780 7.999737 31 C 8.198035 10.560680 11.166563 10.608408 11.573450 32 H 7.361099 6.764538 5.441378 4.592286 3.648917 33 H 7.420947 7.282025 2.761481 4.940039 4.601725 34 H 3.020928 2.591969 4.485388 2.428898 2.780240 35 H 6.241935 2.669732 4.491320 6.024023 6.347795 36 H 3.734607 5.610687 3.030660 3.326958 4.057061 37 H 2.446278 6.588331 8.087929 5.294068 6.157612 38 H 4.433332 8.166243 9.363993 7.229417 8.159340 39 H 6.778410 9.926355 11.065478 9.500546 10.452926 40 H 7.123321 8.915417 8.841435 9.050102 9.981227 41 H 4.919310 6.875007 6.569960 6.601845 7.521214 42 H 5.274612 6.506251 2.259324 3.352479 3.524231 43 H 4.702344 6.971463 3.832251 2.599083 2.703598 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354656 0.000000 9 N 8.181990 6.620940 6.150792 0.000000 10 N 15.678318 14.237930 13.681794 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811969 15.410898 12 C 1.322655 2.200078 1.340549 7.194398 14.602522 13 C 3.609829 2.432717 1.452929 4.912339 12.371001 14 C 4.480624 2.871166 2.438415 3.779515 11.382501 15 C 4.923509 3.735789 3.286260 3.585337 10.939846 16 C 5.545516 4.219122 4.204090 3.989332 11.057321 17 C 6.140387 5.177310 5.143652 4.763419 11.238044 18 C 6.414962 5.851400 5.517233 5.014547 11.064455 19 C 5.670284 5.359364 4.752792 4.980968 11.298170 20 C 4.764372 4.266138 3.537191 4.479195 11.388724 21 C 5.778414 4.332120 3.760722 2.408606 9.954183 22 C 7.084290 5.394091 5.047189 1.301525 8.877407 23 C 9.193508 7.256051 7.183715 2.306981 7.768292 24 C 9.300253 7.567237 7.257604 1.376982 6.865845 25 C 10.626951 8.980620 8.586869 2.459327 5.390086 26 C 11.805654 10.039960 9.744850 3.737046 4.831788 27 C 13.039106 11.342129 10.982061 4.876593 3.509241 28 C 13.212418 11.691304 11.193855 5.074559 2.595219 29 C 12.178951 10.804419 10.209485 4.229193 3.510289 30 C 10.852780 9.431026 8.869518 2.845664 4.833025 31 C 14.570686 13.097430 12.564505 6.476492 1.159833 32 H 2.150652 2.100278 3.131275 8.562969 16.160900 33 H 2.150385 3.228120 2.128975 7.341938 14.525113 34 H 5.852860 4.200549 4.460031 4.096868 11.170253 35 H 7.452145 6.933252 6.600150 5.442006 10.771970 36 H 6.027945 4.878734 4.035734 2.571407 9.727550 37 H 10.054195 8.034314 8.076755 3.349824 7.731173 38 H 11.849553 9.953463 9.787606 4.091062 5.633148 39 H 13.949268 12.179289 11.880674 5.839037 3.491190 40 H 12.494392 11.279031 10.588700 4.862117 3.493132 41 H 10.075947 8.806496 8.150547 2.479011 5.649358 42 H 3.933459 3.307651 2.068635 4.962798 12.160938 43 H 4.155118 2.793254 2.085096 5.134251 12.484746 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056602 3.614560 1.517768 0.000000 15 C 4.658324 4.122784 2.692125 1.572099 0.000000 16 C 5.043914 5.040797 3.893804 2.590434 1.479085 17 C 5.771254 5.741031 4.991040 3.827765 2.451106 18 C 6.345684 5.883230 5.310171 4.373755 2.813111 19 C 5.827628 4.972187 4.517282 3.896145 2.435375 20 C 4.883532 3.909813 3.185585 2.686998 1.469433 21 C 5.477267 4.792695 2.598768 1.469024 1.584592 22 C 6.610917 6.176938 3.886066 2.620847 2.680468 23 C 8.506921 8.407930 6.088530 4.794252 4.887765 24 C 8.796815 8.380961 6.046688 4.835978 4.718604 25 C 10.195679 9.652205 7.329827 6.190555 5.946500 26 C 11.283947 10.869289 8.494520 7.334191 7.186316 27 C 12.574850 12.062253 9.703795 8.585244 8.353572 28 C 12.881635 12.172042 9.897580 8.852867 8.474837 29 C 11.949171 11.105995 8.924949 7.939435 7.460792 30 C 10.585367 9.802744 7.597403 6.570196 6.130725 31 C 14.277585 13.508693 11.258789 10.247896 9.829884 32 H 1.080213 3.136532 4.463221 4.873033 5.426509 33 H 3.150503 1.079563 2.876452 4.063522 4.430818 34 H 5.115718 5.456995 4.160562 2.759298 2.219280 35 H 7.404740 6.933307 6.349494 5.375711 3.807093 36 H 5.950313 4.890342 2.756744 2.177708 2.211853 37 H 9.280718 9.331923 7.031395 5.735402 5.865090 38 H 11.217491 10.981416 8.580630 7.388316 7.382912 39 H 13.427810 12.997898 10.609367 9.477103 9.302780 40 H 12.372922 11.386727 9.318767 8.419674 7.841464 41 H 9.908132 8.997599 6.901951 5.948637 5.402132 42 H 4.145740 2.666378 1.086333 2.176649 2.907510 43 H 3.904297 3.175111 1.092950 2.120433 3.562224 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775085 2.382838 1.350888 0.000000 20 C 2.440255 2.729899 2.349678 1.336453 0.000000 21 C 2.639513 3.734468 4.059037 3.642738 2.644892 22 C 3.100354 4.137589 4.645940 4.582722 3.860393 23 C 4.748857 5.594353 6.315825 6.620378 6.126065 24 C 4.818006 5.538956 5.952647 6.136265 5.728089 25 C 6.054228 6.589396 6.809187 7.017243 6.771082 26 C 7.169415 7.705043 8.034661 8.338854 8.098518 27 C 8.358021 8.781873 8.976206 9.282852 9.144472 28 C 8.589986 8.895757 8.862391 9.090354 9.059021 29 C 7.693757 7.958836 7.776640 7.902242 7.901603 30 C 6.385569 6.755582 6.673918 6.776102 6.670580 31 C 9.946570 10.176055 10.057120 10.289080 10.331864 32 H 5.571669 6.224374 6.926115 6.563690 5.725644 33 H 5.521567 6.133494 6.029428 4.941127 3.929303 34 H 1.082038 2.111833 3.397737 3.856980 3.429581 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478723 4.387710 4.375347 3.699574 2.711162 37 H 5.577780 6.368244 7.177149 7.587422 7.136485 38 H 7.268676 7.894751 8.405302 8.762412 8.441838 39 H 9.242461 9.676267 9.941761 10.298855 10.152349 40 H 8.153901 8.315853 7.947014 7.997282 8.091872 41 H 5.794584 6.125405 5.889119 5.866459 5.780848 42 H 4.305706 5.247927 5.271395 4.269415 2.964857 43 H 4.680013 5.878812 6.294716 5.551955 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217240 1.367388 0.000000 25 C 4.864041 3.588689 2.539835 1.475911 0.000000 26 C 6.093605 4.721434 3.029359 2.508522 1.400482 27 C 7.279003 5.973961 4.410656 3.779733 2.421917 28 C 7.450542 6.309413 5.210178 4.270646 2.794867 29 C 6.490761 5.521084 4.950597 3.765181 2.421881 30 C 5.131202 4.136219 3.768387 2.486044 1.399935 31 C 8.828707 7.727474 6.621495 5.706018 4.230253 32 H 6.302778 7.324390 9.050047 9.460065 10.887565 33 H 5.009485 6.461461 8.796816 8.608595 9.784778 34 H 2.960619 3.076388 4.312597 4.685075 6.013745 35 H 4.893713 5.287743 6.708824 6.258187 6.923879 36 H 1.085133 2.128779 4.479196 3.910632 4.947747 37 H 4.931999 3.482963 1.080081 2.211012 2.943514 38 H 6.288620 4.840908 2.738272 2.738071 2.162427 39 H 8.220251 6.865733 5.072243 4.653621 3.404636 40 H 6.951549 6.156806 5.889975 4.632703 3.404676 41 H 4.481578 3.742417 4.034324 2.678142 2.147181 42 H 2.758269 4.153797 6.487361 6.216884 7.367810 43 H 3.078037 4.113088 6.091152 6.147157 7.433782 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918118 13.235186 13.610267 12.727620 11.354121 33 H 11.055600 12.180033 12.174885 11.039784 9.791914 34 H 6.984613 8.246195 8.651970 7.899918 6.573063 35 H 8.102836 8.923257 8.717150 7.641184 6.671115 36 H 6.251249 7.320119 7.320585 6.249466 4.962160 37 H 2.923504 4.253716 5.283548 5.303799 4.304197 38 H 1.084329 2.131313 3.384799 3.871985 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871876 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145007 1.083332 42 H 8.610086 9.730573 9.775303 8.706482 7.439706 43 H 8.502356 9.727606 10.008387 9.124669 7.809212 31 32 33 34 35 31 C 0.000000 32 H 15.019080 0.000000 33 H 13.463595 4.165985 0.000000 34 H 10.039947 5.510478 6.080535 0.000000 35 H 9.822018 7.950882 7.025813 4.190723 0.000000 36 H 8.638339 6.873446 4.873711 3.970073 5.143660 37 H 6.623472 9.745322 9.774916 5.015283 7.510479 38 H 4.583317 11.782595 11.261559 6.924079 8.543995 39 H 2.675137 14.051051 13.152244 9.050210 9.876180 40 H 2.676101 13.192889 11.226419 8.483258 7.734552 41 H 4.596811 10.721462 8.920143 6.136492 5.917431 42 H 11.083086 5.194896 2.573190 4.782274 6.256875 43 H 11.371454 4.811155 3.529803 4.757751 7.318233 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589646 2.280493 0.000000 39 H 8.309991 4.707684 2.454500 0.000000 40 H 6.579992 6.321465 4.956013 4.302101 0.000000 41 H 4.182973 4.775436 4.295504 4.955130 2.476303 42 H 2.492781 7.493906 8.823846 10.686082 8.984456 43 H 3.219966 6.969489 8.507346 10.579529 9.580756 41 42 43 41 H 0.000000 42 H 6.645313 0.000000 43 H 7.209513 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251318 0.0642737 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1525238483 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1183980282 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000013 0.000014 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1806 1313. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1278 226. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001693 -0.000000265 0.000000039 2 9 -0.000000143 -0.000002611 -0.000000239 3 9 -0.000001678 0.000001000 0.000000067 4 8 0.000001443 0.000000381 0.000000188 5 1 0.000001737 0.000000745 0.000000275 6 7 0.000000325 0.000001810 0.000000136 7 7 0.000001432 0.000001414 0.000000301 8 7 0.000000420 0.000001741 0.000000143 9 7 0.000000052 0.000000026 0.000000171 10 7 -0.000001729 -0.000001421 -0.000000274 11 6 0.000001294 0.000001434 0.000000109 12 6 0.000000082 0.000002065 0.000000281 13 6 0.000000485 0.000001848 0.000000131 14 6 0.000000994 0.000001154 0.000000053 15 6 -0.000000320 -0.000000037 0.000000038 16 6 0.000000199 -0.000001011 -0.000000046 17 6 -0.000000653 -0.000001557 -0.000000141 18 6 -0.000001554 -0.000001571 -0.000000352 19 6 -0.000001559 -0.000000718 -0.000000204 20 6 -0.000000966 0.000000536 -0.000000146 21 6 -0.000000233 0.000000659 0.000000086 22 6 0.000000535 0.000000018 0.000000050 23 6 0.000001386 -0.000000637 0.000000130 24 6 0.000000536 -0.000000428 -0.000000048 25 6 0.000000020 -0.000000641 -0.000000078 26 6 0.000000535 -0.000000957 -0.000000003 27 6 0.000000075 -0.000001251 -0.000000130 28 6 -0.000000880 -0.000001039 -0.000000146 29 6 -0.000001386 -0.000000733 -0.000000211 30 6 -0.000000957 -0.000000508 -0.000000142 31 6 -0.000001454 -0.000001209 -0.000000147 32 1 0.000001737 0.000001055 0.000000219 33 1 -0.000000670 0.000002525 0.000000092 34 1 0.000000880 -0.000001178 0.000000010 35 1 -0.000002074 -0.000002012 -0.000000328 36 1 -0.000000549 0.000001194 -0.000000008 37 1 0.000002029 -0.000001068 0.000000082 38 1 0.000001328 -0.000001073 0.000000025 39 1 0.000000507 -0.000001419 -0.000000057 40 1 -0.000002204 -0.000000594 -0.000000221 41 1 -0.000001385 -0.000000278 -0.000000109 42 1 -0.000000287 0.000002203 0.000000137 43 1 0.000000958 0.000002406 0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002611 RMS 0.000001010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000070 Search for a local minimum. Step number 236 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= 8.55D-11 DEPred=-2.17D-11 R=-3.94D+00 Trust test=-3.94D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-1.32755405D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.33786 0.66214 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002868 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 -0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 -0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 -0.00000 0.00000 -0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56015 -0.00000 -0.00000 -0.00000 -0.00000 2.56015 R8 2.49946 0.00000 0.00000 -0.00000 0.00000 2.49946 R9 2.55993 -0.00000 -0.00000 0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 -0.00000 -0.00000 0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 -0.00000 0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 0.00000 -0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86817 -0.00000 -0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 -0.00000 0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 0.00000 -0.00000 0.00000 2.97084 R22 2.77605 0.00000 -0.00000 0.00000 0.00000 2.77605 R23 2.79507 0.00000 -0.00000 0.00000 -0.00000 2.79507 R24 2.77683 0.00000 -0.00000 0.00000 0.00000 2.77683 R25 2.99444 0.00000 -0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 0.00000 0.00000 -0.00000 0.00000 2.54456 R27 2.04476 0.00000 0.00000 -0.00000 0.00000 2.04476 R28 2.73732 -0.00000 -0.00000 0.00000 -0.00000 2.73732 R29 2.55281 0.00000 0.00000 -0.00000 0.00000 2.55281 R30 2.05702 0.00000 0.00000 -0.00000 0.00000 2.05702 R31 2.52553 -0.00000 -0.00000 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D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.471347D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702931 5.253403 7.300001 2 9 0 -1.095080 8.018809 3.886732 3 9 0 3.921161 9.708275 4.018114 4 8 0 3.114591 5.637895 4.848965 5 1 0 3.291224 5.419319 3.912274 6 7 0 5.238982 7.464269 0.932050 7 7 0 4.373451 6.037472 2.444548 8 7 0 4.968074 7.082777 3.068128 9 7 0 2.058806 7.509267 8.470579 10 7 0 -0.511787 9.399522 15.388643 11 6 0 4.559850 6.315733 1.166670 12 6 0 5.473092 7.920328 2.151320 13 6 0 4.956320 7.167492 4.518537 14 6 0 3.554954 6.926137 5.049143 15 6 0 2.442654 8.032172 4.944399 16 6 0 1.083262 7.559975 4.602674 17 6 0 0.139098 8.436407 4.210816 18 6 0 0.379466 9.856005 4.369526 19 6 0 1.668229 10.259582 4.336154 20 6 0 2.682321 9.397536 4.456983 21 6 0 3.103906 7.548821 6.300883 22 6 0 2.323047 6.880671 7.361971 23 6 0 1.047617 5.474318 8.868873 24 6 0 1.335578 6.724865 9.341059 25 6 0 0.939873 7.282832 10.648882 26 6 0 0.403904 6.470872 11.656259 27 6 0 0.026683 7.010267 12.875422 28 6 0 0.187841 8.381335 13.106325 29 6 0 0.728803 9.202123 12.110825 30 6 0 1.100448 8.651711 10.894246 31 6 0 -0.199072 8.944608 14.368607 32 1 0 4.193025 5.666430 0.385193 33 1 0 5.989607 8.831708 2.412195 34 1 0 0.852065 6.506223 4.686114 35 1 0 -0.453291 10.488434 4.671926 36 1 0 3.744917 8.323825 6.708298 37 1 0 0.485910 4.683632 9.344137 38 1 0 0.287564 5.404391 11.498616 39 1 0 -0.386073 6.374512 13.650277 40 1 0 0.854219 10.263565 12.291963 41 1 0 1.519873 9.281022 10.118581 42 1 0 5.344824 8.140550 4.805490 43 1 0 5.602132 6.386906 4.928601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208334 0.000000 3 F 5.961310 5.294737 0.000000 4 O 2.854504 4.931123 4.231887 0.000000 5 H 3.745250 5.098791 4.336262 0.977940 0.000000 6 N 7.611989 7.011278 4.036831 4.815693 4.105766 7 N 5.596594 5.992531 4.019387 2.743285 1.925499 8 N 5.649471 6.189355 2.981902 2.948638 2.508286 9 N 2.566286 5.587333 5.303626 4.211033 5.163805 10 N 9.355289 11.599162 12.208001 11.763727 12.728392 11 C 6.848962 6.502111 4.477500 4.013419 3.154569 12 C 6.916323 6.794280 3.014990 4.248449 3.757200 13 C 4.688797 6.143563 2.788827 2.416778 2.489218 14 C 3.360713 4.916091 2.989552 1.376066 1.905919 15 C 3.717204 3.692479 2.419362 2.488607 2.934681 16 C 3.602754 2.338435 3.607018 2.807374 3.151850 17 C 4.703206 1.342615 3.994845 4.134303 4.373539 18 C 5.614552 2.404717 3.562151 5.050072 5.326500 19 C 5.817854 3.585934 2.341110 4.869798 5.122688 20 C 5.120136 4.061383 1.350515 3.804656 4.061241 21 C 2.868782 4.866261 3.246873 2.399961 3.205514 22 C 1.742523 5.005621 4.661620 2.913114 3.869539 23 C 1.714526 5.990602 7.050781 4.523140 5.441017 24 C 2.542846 6.109998 6.627195 4.952302 5.916139 25 C 3.989467 7.099956 7.664069 6.408920 7.374512 26 C 4.706027 8.062792 9.010724 7.374342 8.331368 27 C 6.081258 9.114387 10.044805 8.708765 9.670903 28 C 6.767042 9.315481 9.914334 9.180213 10.145693 29 C 6.299631 8.506614 8.714316 8.433878 9.385726 30 C 4.982980 7.370629 7.506927 7.048778 7.999737 31 C 8.198036 10.560758 11.166566 10.608406 11.573449 32 H 7.361096 6.764505 5.441373 4.592287 3.648919 33 H 7.420950 7.282023 2.761488 4.940041 4.601728 34 H 3.020916 2.591969 4.485389 2.428897 2.780232 35 H 6.241924 2.669732 4.491320 6.024023 6.347786 36 H 3.734610 5.610690 3.030653 3.326957 4.057061 37 H 2.446277 6.588339 8.087924 5.294067 6.157610 38 H 4.433332 8.166251 9.363993 7.229416 8.159337 39 H 6.778409 9.926389 11.065478 9.500544 10.452924 40 H 7.123323 8.915525 8.841440 9.050100 9.981228 41 H 4.919311 6.875107 6.569964 6.601844 7.521215 42 H 5.274617 6.506252 2.259323 3.352478 3.524231 43 H 4.702354 6.971460 3.832250 2.599080 2.703598 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181990 6.620937 6.150790 0.000000 10 N 15.678317 14.237926 13.681787 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410898 12 C 1.322655 2.200078 1.340549 7.194397 14.602518 13 C 3.609829 2.432717 1.452929 4.912334 12.370988 14 C 4.480624 2.871163 2.438415 3.779514 11.382499 15 C 4.923505 3.735781 3.286258 3.585347 10.939864 16 C 5.545508 4.219108 4.204083 3.989354 11.057362 17 C 6.140373 5.177290 5.143643 4.763449 11.238108 18 C 6.414947 5.851381 5.517224 5.014579 11.064522 19 C 5.670272 5.359349 4.752785 4.980989 11.298216 20 C 4.764366 4.266127 3.537187 4.479206 11.388746 21 C 5.778413 4.332117 3.760721 2.408605 9.954181 22 C 7.084289 5.394089 5.047188 1.301525 8.877407 23 C 9.193508 7.256050 7.183715 2.306981 7.768293 24 C 9.300253 7.567235 7.257602 1.376982 6.865845 25 C 10.626951 8.980617 8.586866 2.459327 5.390086 26 C 11.805655 10.039958 9.744849 3.737048 4.831788 27 C 13.039107 11.342127 10.982059 4.876594 3.509241 28 C 13.212418 11.691300 11.193850 5.074559 2.595219 29 C 12.178951 10.804415 10.209477 4.229191 3.510289 30 C 10.852780 9.431023 8.869510 2.845662 4.833025 31 C 14.570686 13.097426 12.564499 6.476492 1.159833 32 H 2.150652 2.100278 3.131275 8.562967 16.160902 33 H 2.150385 3.228120 2.128975 7.341939 14.525108 34 H 5.852853 4.200536 4.460025 4.096889 11.170291 35 H 7.452129 6.933233 6.600142 5.442043 10.772055 36 H 6.027944 4.878732 4.035734 2.571402 9.727541 37 H 10.054195 8.034313 8.076756 3.349824 7.731176 38 H 11.849555 9.953462 9.787609 4.091065 5.633147 39 H 13.949269 12.179287 11.880674 5.839039 3.491191 40 H 12.494392 11.279026 10.588690 4.862115 3.493132 41 H 10.075947 8.806492 8.150537 2.479007 5.649358 42 H 3.933459 3.307650 2.068635 4.962792 12.160922 43 H 4.155118 2.793256 2.085096 5.134243 12.484724 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056600 3.614560 1.517768 0.000000 15 C 4.658317 4.122785 2.692126 1.572099 0.000000 16 C 5.043900 5.040794 3.893803 2.590434 1.479085 17 C 5.771233 5.741024 4.991038 3.827764 2.451106 18 C 6.345662 5.883223 5.310169 4.373755 2.813111 19 C 5.827611 4.972182 4.517281 3.896144 2.435375 20 C 4.883521 3.909811 3.185585 2.686997 1.469433 21 C 5.477264 4.792696 2.598770 1.469024 1.584592 22 C 6.610915 6.176938 3.886066 2.620847 2.680470 23 C 8.506920 8.407931 6.088531 4.794252 4.887764 24 C 8.796815 8.380960 6.046685 4.835978 4.718611 25 C 10.195679 9.652204 7.329821 6.190554 5.946511 26 C 11.283946 10.869290 8.494519 7.334192 7.186323 27 C 12.574850 12.062253 9.703791 8.585244 8.353582 28 C 12.881635 12.172039 9.897570 8.852866 8.474853 29 C 11.949171 11.105990 8.924934 7.939433 7.460813 30 C 10.585367 9.802739 7.597389 6.570193 6.130745 31 C 14.277585 13.508689 11.258777 10.247894 9.829901 32 H 1.080213 3.136532 4.463221 4.873031 5.426499 33 H 3.150503 1.079563 2.876452 4.063524 4.430823 34 H 5.115705 5.456993 4.160561 2.759299 2.219280 35 H 7.404717 6.933299 6.349494 5.375712 3.807094 36 H 5.950310 4.890342 2.756747 2.177708 2.211852 37 H 9.280717 9.331924 7.031397 5.735402 5.865089 38 H 11.217490 10.981420 8.580635 7.388319 7.382913 39 H 13.427809 12.997899 10.609366 9.477104 9.302787 40 H 12.372923 11.386720 9.318747 8.419670 7.841489 41 H 9.908133 8.997592 6.901931 5.948633 5.402158 42 H 4.145740 2.666378 1.086333 2.176649 2.907513 43 H 3.904298 3.175110 1.092950 2.120433 3.562225 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775085 2.382838 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639515 3.734471 4.059041 3.642740 2.644891 22 C 3.100361 4.137599 4.645950 4.582728 3.860395 23 C 4.748861 5.594361 6.315832 6.620381 6.126065 24 C 4.818024 5.538983 5.952674 6.136281 5.728096 25 C 6.054255 6.589437 6.809228 7.017270 6.771095 26 C 7.169430 7.705068 8.034687 8.338871 8.098526 27 C 8.358043 8.781908 8.976243 9.282877 9.144484 28 C 8.590022 8.895813 8.862450 9.090393 9.059040 29 C 7.693804 7.958908 7.776715 7.902293 7.901627 30 C 6.385614 6.755649 6.673988 6.776149 6.670603 31 C 9.946608 10.176116 10.057184 10.289124 10.331885 32 H 5.571651 6.224346 6.926088 6.563668 5.725631 33 H 5.521569 6.133495 6.029429 4.941129 3.929308 34 H 1.082038 2.111833 3.397737 3.856980 3.429581 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478725 4.387713 4.375350 3.699575 2.711159 37 H 5.577782 6.368248 7.177153 7.587423 7.136483 38 H 7.268679 7.894757 8.405310 8.762418 8.441840 39 H 9.242477 9.676293 9.941790 10.298874 10.152358 40 H 8.153957 8.315939 7.947106 7.997344 8.091902 41 H 5.794640 6.125488 5.889207 5.866519 5.780878 42 H 4.305707 5.247929 5.271398 4.269418 2.964860 43 H 4.680011 5.878810 6.294716 5.551955 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864041 3.588689 2.539836 1.475911 0.000000 26 C 6.093607 4.721435 3.029358 2.508522 1.400482 27 C 7.279004 5.973961 4.410655 3.779733 2.421918 28 C 7.450541 6.309413 5.210179 4.270646 2.794867 29 C 6.490759 5.521083 4.950599 3.765181 2.421881 30 C 5.131199 4.136218 3.768389 2.486044 1.399935 31 C 8.828706 7.727474 6.621497 5.706018 4.230253 32 H 6.302774 7.324387 9.050045 9.460065 10.887565 33 H 5.009487 6.461463 8.796819 8.608596 9.784777 34 H 2.960621 3.076396 4.312603 4.685093 6.013771 35 H 4.893718 5.287755 6.708833 6.258219 6.923929 36 H 1.085133 2.128778 4.479196 3.910628 4.947741 37 H 4.931998 3.482963 1.080081 2.211013 2.943515 38 H 6.288624 4.840911 2.738270 2.738072 2.162428 39 H 8.220253 6.865735 5.072242 4.653621 3.404636 40 H 6.951544 6.156805 5.889978 4.632703 3.404676 41 H 4.481573 3.742415 4.034327 2.678142 2.147181 42 H 2.758271 4.153797 6.487361 6.216880 7.367802 43 H 3.078040 4.113088 6.091154 6.147152 7.433771 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918117 13.235185 13.610268 12.727624 11.354124 33 H 11.055603 12.180034 12.174881 11.039777 9.791908 34 H 6.984628 8.246216 8.652005 7.899962 6.573106 35 H 8.102869 8.923304 8.717224 7.641279 6.671201 36 H 6.251250 7.320117 7.320577 6.249452 4.962146 37 H 2.923502 4.253715 5.283551 5.303803 4.304201 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145007 1.083332 42 H 8.610084 9.730568 9.775291 8.706463 7.439688 43 H 8.502353 9.727598 10.008369 9.124643 7.809188 31 32 33 34 35 31 C 0.000000 32 H 15.019082 0.000000 33 H 13.463591 4.165985 0.000000 34 H 10.039984 5.510462 6.080537 0.000000 35 H 9.822099 7.950853 7.025814 4.190723 0.000000 36 H 8.638330 6.873442 4.873713 3.970075 5.143665 37 H 6.623474 9.745321 9.774919 5.015285 7.510484 38 H 4.583317 11.782592 11.261565 6.924080 8.544007 39 H 2.675137 14.051049 13.152247 9.050224 9.876217 40 H 2.676101 13.192894 11.226408 8.483311 7.734669 41 H 4.596811 10.721467 8.920134 6.136544 5.917539 42 H 11.083072 5.194896 2.573190 4.782276 6.256879 43 H 11.371433 4.811157 3.529801 4.757749 7.318235 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589653 2.280485 0.000000 39 H 8.309992 4.707682 2.454499 0.000000 40 H 6.579973 6.321470 4.956013 4.302101 0.000000 41 H 4.182951 4.775441 4.295504 4.955130 2.476303 42 H 2.492784 7.493907 8.823853 10.686081 8.984431 43 H 3.219972 6.969492 8.507353 10.579526 9.580723 41 42 43 41 H 0.000000 42 H 6.645288 0.000000 43 H 7.209482 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251311 0.0642735 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1520177319 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1178919230 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000004 -0.000008 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3337 1233. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2597 1375. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001682 -0.000000329 0.000000153 2 9 0.000000009 -0.000002579 -0.000000167 3 9 -0.000001559 0.000001029 0.000000037 4 8 0.000001491 0.000000514 0.000000202 5 1 0.000001745 0.000000650 0.000000194 6 7 0.000000359 0.000001826 0.000000079 7 7 0.000001454 0.000001440 0.000000244 8 7 0.000000492 0.000001686 0.000000163 9 7 -0.000000078 0.000000106 0.000000212 10 7 -0.000001760 -0.000001438 -0.000000348 11 6 0.000001227 0.000001370 0.000000205 12 6 0.000000014 0.000002130 0.000000283 13 6 0.000000431 0.000001865 0.000000161 14 6 0.000000799 0.000000998 0.000000097 15 6 -0.000000019 0.000000111 0.000000008 16 6 0.000000036 -0.000000959 -0.000000105 17 6 -0.000000773 -0.000001453 -0.000000227 18 6 -0.000001380 -0.000001560 -0.000000251 19 6 -0.000001760 -0.000000806 -0.000000127 20 6 -0.000001221 0.000000533 -0.000000247 21 6 0.000000024 0.000000658 -0.000000007 22 6 0.000000514 0.000000004 -0.000000032 23 6 0.000001464 -0.000000590 0.000000117 24 6 0.000000464 -0.000000557 0.000000022 25 6 0.000000050 -0.000000628 -0.000000076 26 6 0.000000611 -0.000000945 -0.000000066 27 6 0.000000102 -0.000001406 -0.000000120 28 6 -0.000000879 -0.000001136 -0.000000284 29 6 -0.000001372 -0.000000600 -0.000000396 30 6 -0.000001000 -0.000000582 -0.000000158 31 6 -0.000001497 -0.000001071 0.000000186 32 1 0.000001748 0.000001061 0.000000222 33 1 -0.000000658 0.000002553 0.000000112 34 1 0.000000884 -0.000001266 0.000000019 35 1 -0.000002027 -0.000002067 -0.000000326 36 1 -0.000000535 0.000001178 0.000000039 37 1 0.000002033 -0.000001042 0.000000076 38 1 0.000001393 -0.000001068 0.000000067 39 1 0.000000554 -0.000001424 -0.000000014 40 1 -0.000002286 -0.000000559 -0.000000224 41 1 -0.000001448 -0.000000259 -0.000000117 42 1 -0.000000291 0.000002195 0.000000130 43 1 0.000000966 0.000002416 0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002579 RMS 0.000001016 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 0.000000060 Search for a local minimum. Step number 237 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= -9.50D-11 DEPred=-4.47D-11 R= 2.13D+00 Trust test= 2.13D+00 RLast= 7.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-3.64884669D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846750D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56015 -0.00000 0.00000 0.00000 0.00000 2.56015 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 -0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 0.00000 0.00000 0.00000 0.00000 2.54456 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 -0.00000 0.00000 -0.00000 -0.00000 2.73732 R29 2.55281 -0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79148 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 -0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 -0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 -0.00000 1.55394 A2 1.86583 -0.00000 0.00000 0.00000 0.00000 1.86584 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 -0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94977 -0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 -0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 -0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 -0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 -0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 0.00000 0.00000 -0.00000 -0.00000 1.90511 A18 1.96091 0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 -0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 -0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00703 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 -0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 -0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 0.00000 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2.19278 -0.00000 0.00000 -0.00000 -0.00000 2.19278 A45 2.02782 0.00000 0.00000 0.00000 0.00000 2.02782 A46 2.13210 0.00000 0.00000 -0.00000 -0.00000 2.13210 A47 1.92843 -0.00000 0.00000 0.00000 0.00000 1.92843 A48 1.94509 -0.00000 0.00000 0.00000 0.00000 1.94509 A49 1.99223 -0.00000 0.00000 0.00000 0.00000 1.99223 A50 2.19564 -0.00000 0.00000 -0.00000 -0.00000 2.19564 A51 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A52 1.93193 0.00000 0.00000 0.00000 0.00000 1.93193 A53 2.10261 -0.00000 0.00000 0.00000 0.00000 2.10261 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99686 0.00000 0.00000 0.00000 0.00000 1.99686 A56 2.07788 -0.00000 0.00000 0.00000 0.00000 2.07788 A57 2.20841 -0.00000 0.00000 -0.00000 -0.00000 2.20841 A58 2.11860 -0.00000 0.00000 -0.00000 -0.00000 2.11860 A59 2.08773 -0.00000 0.00000 0.00000 0.00000 2.08773 A60 2.07686 0.00000 0.00000 0.00000 0.00000 2.07686 A61 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A62 2.10217 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -2.58419 D41 2.44759 -0.00000 0.00000 0.00000 0.00000 2.44760 D42 -0.10265 -0.00000 0.00000 0.00000 0.00000 -0.10265 D43 0.07932 0.00000 0.00000 -0.00000 -0.00000 0.07932 D44 2.67346 0.00000 0.00000 -0.00000 -0.00000 2.67345 D45 -2.39486 0.00000 0.00000 -0.00000 -0.00000 -2.39486 D46 0.19927 0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89191 0.00000 0.00000 -0.00000 -0.00000 -2.89191 D48 0.26651 0.00000 0.00000 -0.00000 -0.00000 0.26650 D49 -0.27041 0.00000 0.00000 -0.00000 -0.00000 -0.27041 D50 2.88800 0.00000 0.00000 0.00000 0.00000 2.88800 D51 2.28728 -0.00000 0.00000 -0.00000 -0.00000 2.28728 D52 -0.83749 -0.00000 0.00000 -0.00000 -0.00000 -0.83749 D53 0.05087 -0.00000 0.00000 0.00000 0.00000 0.05087 D54 3.08345 0.00000 0.00000 0.00000 0.00000 3.08345 D55 -2.52204 -0.00000 0.00000 -0.00000 -0.00000 -2.52204 D56 0.51054 0.00000 0.00000 0.00000 0.00000 0.51054 D57 1.21010 -0.00000 0.00000 0.00000 0.00000 1.21010 D58 -2.04050 0.00000 0.00000 0.00000 0.00000 -2.04050 D59 -0.22673 0.00000 0.00000 0.00000 0.00000 -0.22673 D60 -2.56738 0.00000 0.00000 0.00000 0.00000 -2.56738 D61 2.28237 0.00000 0.00000 -0.00000 -0.00000 2.28237 D62 -0.05827 0.00000 0.00000 -0.00000 -0.00000 -0.05827 D63 3.13135 -0.00000 0.00000 0.00000 0.00000 3.13135 D64 -0.20465 0.00000 0.00000 0.00000 0.00000 -0.20465 D65 -0.02725 -0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 0.00000 0.00000 0.00000 0.00000 -2.84012 D68 0.47926 -0.00000 0.00000 0.00000 0.00000 0.47926 D69 0.49219 0.00000 0.00000 0.00000 0.00000 0.49219 D70 -2.47161 -0.00000 0.00000 0.00000 0.00000 -2.47161 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 0.00000 -0.00000 -0.00000 2.69418 D73 2.77575 0.00000 0.00000 0.00000 0.00000 2.77575 D74 -0.25340 -0.00000 0.00000 -0.00000 -0.00000 -0.25340 D75 -0.06642 0.00000 0.00000 0.00002 0.00002 -0.06640 D76 3.05897 0.00000 0.00000 0.00002 0.00002 3.05899 D77 1.26689 0.00000 0.00000 0.00002 0.00002 1.26691 D78 -1.89091 0.00000 0.00000 0.00002 0.00002 -1.89089 D79 -2.68228 0.00000 0.00000 0.00002 0.00002 -2.68226 D80 0.44311 0.00000 0.00000 0.00002 0.00002 0.44312 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D83 -3.12162 0.00000 0.00000 0.00000 0.00000 -3.12162 D84 0.00999 0.00000 0.00000 0.00000 0.00000 0.00999 D85 -2.95340 0.00000 0.00000 0.00002 0.00002 -2.95338 D86 0.18860 0.00000 0.00000 0.00002 0.00002 0.18862 D87 0.19859 0.00000 0.00000 0.00002 0.00002 0.19861 D88 -2.94260 0.00000 0.00000 0.00002 0.00002 -2.94257 D89 -3.13237 -0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02164 0.00000 0.00000 0.00000 0.00000 0.02165 D91 0.00882 -0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12035 0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13578 0.00000 0.00000 -0.00000 -0.00000 3.13578 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 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 0.000026 0.000004 NO Predicted change in Energy=-9.852515D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702954 5.253391 7.300008 2 9 0 -1.095078 8.018842 3.886768 3 9 0 3.921177 9.708272 4.018118 4 8 0 3.114584 5.637894 4.848958 5 1 0 3.291216 5.419318 3.912266 6 7 0 5.238966 7.464265 0.932040 7 7 0 4.373442 6.037465 2.444539 8 7 0 4.968069 7.082768 3.068118 9 7 0 2.058811 7.509263 8.470577 10 7 0 -0.511824 9.399531 15.388624 11 6 0 4.559834 6.315728 1.166661 12 6 0 5.473082 7.920322 2.151310 13 6 0 4.956322 7.167480 4.518528 14 6 0 3.554957 6.926132 5.049140 15 6 0 2.442665 8.032175 4.944407 16 6 0 1.083266 7.559989 4.602691 17 6 0 0.139106 8.436429 4.210843 18 6 0 0.379485 9.856025 4.369559 19 6 0 1.668250 10.259593 4.336178 20 6 0 2.682338 9.397539 4.456995 21 6 0 3.103921 7.548812 6.300885 22 6 0 2.323059 6.880664 7.361973 23 6 0 1.047636 5.474309 8.868877 24 6 0 1.335586 6.724860 9.341058 25 6 0 0.939873 7.282830 10.648878 26 6 0 0.403932 6.470866 11.656266 27 6 0 0.026702 7.010263 12.875425 28 6 0 0.187822 8.381338 13.106312 29 6 0 0.728756 9.202131 12.110800 30 6 0 1.100411 8.651716 10.894226 31 6 0 -0.199101 8.944614 14.368590 32 1 0 4.193004 5.666427 0.385184 33 1 0 5.989598 8.831700 2.412184 34 1 0 0.852062 6.506238 4.686128 35 1 0 -0.453265 10.488458 4.671968 36 1 0 3.744940 8.323809 6.708301 37 1 0 0.485931 4.683622 9.344143 38 1 0 0.287624 5.404379 11.498635 39 1 0 -0.386031 6.374504 13.650290 40 1 0 0.854141 10.263578 12.291926 41 1 0 1.519814 9.281031 10.118551 42 1 0 5.344833 8.140535 4.805482 43 1 0 5.602131 6.386890 4.928587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208350 0.000000 3 F 5.961315 5.294737 0.000000 4 O 2.854503 4.931124 4.231887 0.000000 5 H 3.745250 5.098799 4.336264 0.977940 0.000000 6 N 7.611987 7.011283 4.036832 4.815690 4.105762 7 N 5.596593 5.992545 4.019393 2.743284 1.925497 8 N 5.649468 6.189360 2.981904 2.948637 2.508284 9 N 2.566287 5.587307 5.303625 4.211034 5.163806 10 N 9.355288 11.599102 12.207998 11.763728 12.728393 11 C 6.848961 6.502123 4.477504 4.013417 3.154566 12 C 6.916319 6.794281 3.014988 4.248446 3.757196 13 C 4.688792 6.143564 2.788827 2.416778 2.489217 14 C 3.360712 4.916091 2.989553 1.376066 1.905919 15 C 3.717212 3.692479 2.419362 2.488608 2.934685 16 C 3.602766 2.338435 3.607018 2.807375 3.151857 17 C 4.703221 1.342615 3.994845 4.134304 4.373547 18 C 5.614565 2.404717 3.562151 5.050072 5.326506 19 C 5.817864 3.585933 2.341110 4.869798 5.122693 20 C 5.120144 4.061384 1.350515 3.804656 4.061244 21 C 2.868782 4.866260 3.246875 2.399962 3.205515 22 C 1.742523 5.005614 4.661622 2.913114 3.869540 23 C 1.714526 5.990600 7.050784 4.523139 5.441018 24 C 2.542846 6.109976 6.627195 4.952302 5.916140 25 C 3.989467 7.099921 7.664067 6.408920 7.374512 26 C 4.706027 8.062777 9.010722 7.374342 8.331369 27 C 6.081258 9.114361 10.044803 8.708765 9.670904 28 C 6.767041 9.315430 9.914331 9.180213 10.145694 29 C 6.299630 8.506542 8.714312 8.433879 9.385725 30 C 4.982979 7.370561 7.506923 7.048779 7.999737 31 C 8.198036 10.560702 11.166563 10.608407 11.573450 32 H 7.361096 6.764522 5.441379 4.592285 3.648916 33 H 7.420946 7.282017 2.761480 4.940038 4.601724 34 H 3.020928 2.591969 4.485389 2.428897 2.780239 35 H 6.241939 2.669732 4.491320 6.024023 6.347793 36 H 3.734607 5.610689 3.030656 3.326957 4.057061 37 H 2.446277 6.588340 8.087927 5.294067 6.157610 38 H 4.433332 8.166261 9.363992 7.229415 8.159338 39 H 6.778409 9.926377 11.065477 9.500544 10.452925 40 H 7.123321 8.915435 8.841435 9.050102 9.981227 41 H 4.919310 6.875020 6.569959 6.601845 7.521215 42 H 5.274613 6.506251 2.259322 3.352479 3.524230 43 H 4.702344 6.971461 3.832250 2.599082 2.703596 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181989 6.620940 6.150792 0.000000 10 N 15.678318 14.237929 13.681793 7.618441 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410898 12 C 1.322655 2.200078 1.340549 7.194398 14.602522 13 C 3.609829 2.432717 1.452929 4.912339 12.371000 14 C 4.480623 2.871165 2.438415 3.779515 11.382501 15 C 4.923506 3.735787 3.286259 3.585339 10.939850 16 C 5.545510 4.219118 4.204087 3.989337 11.057331 17 C 6.140377 5.177303 5.143647 4.763427 11.238062 18 C 6.414952 5.851393 5.517228 5.014557 11.064475 19 C 5.670275 5.359359 4.752788 4.980974 11.298185 20 C 4.764368 4.266135 3.537190 4.479198 11.388730 21 C 5.778413 4.332119 3.760721 2.408606 9.954183 22 C 7.084288 5.394090 5.047189 1.301525 8.877408 23 C 9.193506 7.256049 7.183714 2.306981 7.768293 24 C 9.300251 7.567235 7.257603 1.376982 6.865845 25 C 10.626950 8.980618 8.586868 2.459327 5.390087 26 C 11.805652 10.039958 9.744848 3.737046 4.831788 27 C 13.039105 11.342128 10.982059 4.876592 3.509242 28 C 13.212417 11.691302 11.193855 5.074559 2.595220 29 C 12.178951 10.804418 10.209484 4.229193 3.510289 30 C 10.852780 9.431026 8.869518 2.845664 4.833025 31 C 14.570686 13.097429 12.564505 6.476492 1.159833 32 H 2.150652 2.100278 3.131275 8.562967 16.160899 33 H 2.150385 3.228120 2.128975 7.341938 14.525113 34 H 5.852855 4.200545 4.460028 4.096872 11.170261 35 H 7.452134 6.933245 6.600146 5.442019 10.771996 36 H 6.027945 4.878734 4.035735 2.571407 9.727550 37 H 10.054193 8.034312 8.076754 3.349824 7.731174 38 H 11.849551 9.953460 9.787603 4.091061 5.633148 39 H 13.949267 12.179287 11.880672 5.839037 3.491191 40 H 12.494393 11.279031 10.588701 4.862118 3.493132 41 H 10.075948 8.806496 8.150548 2.479011 5.649359 42 H 3.933459 3.307651 2.068635 4.962798 12.160937 43 H 4.155119 2.793254 2.085096 5.134251 12.484743 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056601 3.614559 1.517768 0.000000 15 C 4.658321 4.122782 2.692126 1.572099 0.000000 16 C 5.043908 5.040793 3.893803 2.590434 1.479085 17 C 5.771244 5.741023 4.991039 3.827765 2.451106 18 C 6.345674 5.883223 5.310170 4.373755 2.813111 19 C 5.827621 4.972181 4.517281 3.896144 2.435375 20 C 4.883528 3.909809 3.185585 2.686998 1.469433 21 C 5.477265 4.792694 2.598769 1.469024 1.584592 22 C 6.610916 6.176937 3.886067 2.620847 2.680468 23 C 8.506918 8.407929 6.088530 4.794251 4.887766 24 C 8.796814 8.380960 6.046688 4.835978 4.718606 25 C 10.195678 9.652204 7.329827 6.190555 5.946502 26 C 11.283945 10.869287 8.494518 7.334190 7.186319 27 C 12.574848 12.062251 9.703793 8.585243 8.353576 28 C 12.881634 12.172041 9.897579 8.852867 8.474841 29 C 11.949170 11.105995 8.924949 7.939436 7.460796 30 C 10.585366 9.802744 7.597403 6.570196 6.130728 31 C 14.277585 13.508693 11.258788 10.247896 9.829888 32 H 1.080213 3.136532 4.463221 4.873032 5.426505 33 H 3.150503 1.079563 2.876452 4.063521 4.430816 34 H 5.115712 5.456991 4.160562 2.759298 2.219280 35 H 7.404729 6.933299 6.349494 5.375712 3.807094 36 H 5.950312 4.890342 2.756746 2.177708 2.211853 37 H 9.280715 9.331921 7.031395 5.735401 5.865091 38 H 11.217488 10.981414 8.580627 7.388315 7.382914 39 H 13.427808 12.997896 10.609365 9.477102 9.302784 40 H 12.372922 11.386728 9.318768 8.419674 7.841467 41 H 9.908132 8.997600 6.901952 5.948638 5.402135 42 H 4.145740 2.666378 1.086333 2.176649 2.907511 43 H 3.904297 3.175112 1.092950 2.120433 3.562224 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412766 1.448525 0.000000 19 C 2.775085 2.382838 1.350888 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639514 3.734470 4.059040 3.642740 2.644892 22 C 3.100357 4.137594 4.645945 4.582726 3.860394 23 C 4.748861 5.594360 6.315832 6.620383 6.126067 24 C 4.818011 5.538966 5.952658 6.136271 5.728091 25 C 6.054235 6.589409 6.809201 7.017252 6.771085 26 C 7.169422 7.705057 8.034676 8.338863 8.098522 27 C 8.358030 8.781888 8.976223 9.282864 9.144477 28 C 8.589995 8.895773 8.862409 9.090366 9.059027 29 C 7.693765 7.958851 7.776657 7.902254 7.901608 30 C 6.385576 6.755595 6.673933 6.776113 6.670584 31 C 9.946579 10.176073 10.057140 10.289094 10.331871 32 H 5.571661 6.224361 6.926103 6.563681 5.725640 33 H 5.521564 6.133488 6.029422 4.941121 3.929300 34 H 1.082038 2.111833 3.397737 3.856980 3.429581 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478724 4.387712 4.375350 3.699576 2.711162 37 H 5.577783 6.368251 7.177157 7.587427 7.136486 38 H 7.268683 7.894764 8.405316 8.762421 8.441841 39 H 9.242470 9.676283 9.941779 10.298867 10.152354 40 H 8.153909 8.315867 7.947031 7.997294 8.091877 41 H 5.794590 6.125416 5.889133 5.866469 5.780853 42 H 4.305706 5.247927 5.271396 4.269415 2.964858 43 H 4.680012 5.878811 6.294716 5.551954 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217240 1.367387 0.000000 25 C 4.864041 3.588688 2.539835 1.475910 0.000000 26 C 6.093605 4.721434 3.029359 2.508522 1.400482 27 C 7.279003 5.973960 4.410656 3.779733 2.421918 28 C 7.450542 6.309413 5.210177 4.270646 2.794867 29 C 6.490762 5.521084 4.950597 3.765181 2.421881 30 C 5.131202 4.136219 3.768387 2.486043 1.399935 31 C 8.828708 7.727474 6.621496 5.706019 4.230254 32 H 6.302776 7.324387 9.050044 9.460063 10.887563 33 H 5.009484 6.461460 8.796816 8.608595 9.784777 34 H 2.960619 3.076390 4.312600 4.685079 6.013750 35 H 4.893716 5.287749 6.708834 6.258200 6.923896 36 H 1.085133 2.128779 4.479196 3.910631 4.947746 37 H 4.931999 3.482963 1.080081 2.211012 2.943514 38 H 6.288619 4.840908 2.738272 2.738071 2.162427 39 H 8.220250 6.865733 5.072244 4.653621 3.404636 40 H 6.951550 6.156807 5.889975 4.632703 3.404676 41 H 4.481579 3.742417 4.034324 2.678142 2.147181 42 H 2.758270 4.153798 6.487361 6.216884 7.367809 43 H 3.078039 4.113088 6.091151 6.147157 7.433781 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399684 0.000000 29 C 2.787817 2.425246 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454026 1.435387 2.454557 3.720984 32 H 11.918116 13.235183 13.610265 12.727619 11.354120 33 H 11.055599 12.180032 12.174885 11.039785 9.791915 34 H 6.984619 8.246202 8.651977 7.899924 6.573069 35 H 8.102855 8.923280 8.717173 7.641206 6.671134 36 H 6.251248 7.320117 7.320584 6.249465 4.962160 37 H 2.923504 4.253716 5.283548 5.303798 4.304197 38 H 1.084329 2.131313 3.384799 3.871985 3.401636 39 H 2.146964 1.083953 2.156989 3.407089 3.871833 40 H 3.871876 3.407226 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145007 1.083332 42 H 8.610084 9.730571 9.775302 8.706482 7.439707 43 H 8.502352 9.727602 10.008384 9.124668 7.809211 31 32 33 34 35 31 C 0.000000 32 H 15.019079 0.000000 33 H 13.463595 4.165985 0.000000 34 H 10.039955 5.510471 6.080532 0.000000 35 H 9.822044 7.950869 7.025807 4.190723 0.000000 36 H 8.638338 6.873445 4.873712 3.970074 5.143664 37 H 6.623472 9.745319 9.774915 5.015285 7.510488 38 H 4.583318 11.782591 11.261556 6.924084 8.544014 39 H 2.675138 14.051048 13.152243 9.050217 9.876204 40 H 2.676102 13.192889 11.226420 8.483264 7.734575 41 H 4.596811 10.721462 8.920144 6.136496 5.917448 42 H 11.083086 5.194896 2.573190 4.782275 6.256877 43 H 11.371451 4.811155 3.529804 4.757750 7.318234 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589645 2.280494 0.000000 39 H 8.309989 4.707685 2.454500 0.000000 40 H 6.579992 6.321464 4.956014 4.302101 0.000000 41 H 4.182974 4.775436 4.295504 4.955130 2.476303 42 H 2.492783 7.493906 8.823844 10.686080 8.984458 43 H 3.219969 6.969488 8.507341 10.579525 9.580756 41 42 43 41 H 0.000000 42 H 6.645315 0.000000 43 H 7.209515 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251317 0.0642736 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1524002487 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1182744300 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000009 0.000012 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 4.44D-15 for 1806 1313. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2967 885. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001729 -0.000000201 0.000000053 2 9 -0.000000329 -0.000002624 -0.000000265 3 9 -0.000001403 0.000001124 -0.000000053 4 8 0.000001504 0.000000440 0.000000246 5 1 0.000001716 0.000000701 0.000000197 6 7 0.000000355 0.000001817 0.000000329 7 7 0.000001350 0.000001266 0.000000234 8 7 0.000000537 0.000001874 0.000000128 9 7 0.000000152 -0.000000084 -0.000000108 10 7 -0.000001743 -0.000001411 -0.000000253 11 6 0.000001269 0.000001435 0.000000036 12 6 0.000000103 0.000002148 0.000000134 13 6 0.000000484 0.000001842 0.000000225 14 6 0.000000787 0.000001177 0.000000125 15 6 -0.000000630 -0.000000252 -0.000000017 16 6 0.000000306 -0.000001001 -0.000000008 17 6 -0.000000204 -0.000001767 -0.000000083 18 6 -0.000001676 -0.000001486 -0.000000293 19 6 -0.000001869 -0.000000348 -0.000000276 20 6 -0.000000953 0.000000098 0.000000037 21 6 -0.000000239 0.000000671 0.000000113 22 6 0.000000579 0.000000196 0.000000120 23 6 0.000001325 -0.000000800 0.000000108 24 6 0.000000608 -0.000000304 -0.000000071 25 6 -0.000000016 -0.000000698 -0.000000003 26 6 0.000000522 -0.000000987 0.000000059 27 6 0.000000093 -0.000001095 -0.000000104 28 6 -0.000000891 -0.000000971 -0.000000118 29 6 -0.000001462 -0.000000809 -0.000000053 30 6 -0.000000985 -0.000000408 -0.000000093 31 6 -0.000001364 -0.000001325 -0.000000394 32 1 0.000001760 0.000001051 0.000000243 33 1 -0.000000694 0.000002469 0.000000093 34 1 0.000000939 -0.000000926 -0.000000013 35 1 -0.000002033 -0.000002031 -0.000000332 36 1 -0.000000570 0.000001162 -0.000000016 37 1 0.000001974 -0.000001112 0.000000125 38 1 0.000001319 -0.000001082 0.000000011 39 1 0.000000501 -0.000001425 -0.000000074 40 1 -0.000002194 -0.000000635 -0.000000236 41 1 -0.000001362 -0.000000270 -0.000000137 42 1 -0.000000292 0.000002189 0.000000134 43 1 0.000000999 0.000002394 0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002624 RMS 0.000001011 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 0.000000078 Search for a local minimum. Step number 238 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= 3.00D-11 DEPred=-9.85D-12 R=-3.05D+00 Trust test=-3.05D+00 RLast= 7.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.48029963D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.23589 0.76411 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 -0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 -0.00000 0.00000 2.53717 R4 2.55210 0.00000 -0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56015 -0.00000 -0.00000 -0.00000 -0.00000 2.56015 R8 2.49946 -0.00000 -0.00000 0.00000 0.00000 2.49946 R9 2.55993 0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 -0.00000 0.00000 2.49640 R11 2.53327 -0.00000 -0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 -0.00000 0.00000 2.74564 R13 2.45953 -0.00000 -0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 0.00000 0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 0.00000 -0.00000 2.04008 R18 2.86817 0.00000 -0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 -0.00000 -0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 -0.00000 0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79507 -0.00000 -0.00000 0.00000 -0.00000 2.79507 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 -0.00000 -0.00000 0.00000 0.00000 2.54456 R27 2.04476 -0.00000 -0.00000 0.00000 -0.00000 2.04476 R28 2.73732 0.00000 0.00000 -0.00000 -0.00000 2.73732 R29 2.55281 0.00000 0.00000 -0.00000 0.00000 2.55281 R30 2.05702 0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 0.00000 0.00000 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D91 0.00882 0.00000 -0.00000 -0.00000 -0.00000 0.00882 D92 -3.12035 -0.00000 -0.00000 0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 -0.00000 0.00000 -0.00685 D96 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13578 D97 -0.00478 -0.00000 -0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 -0.00000 0.00000 3.12459 D100 -0.01075 0.00000 0.00000 -0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 -0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 0.00000 0.00000 -0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 -0.00000 0.00000 -0.00419 D105 0.00326 0.00000 -0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 -0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 -0.00000 0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-3.531433D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702933 5.253401 7.300002 2 9 0 -1.095078 8.018817 3.886732 3 9 0 3.921167 9.708275 4.018118 4 8 0 3.114589 5.637895 4.848965 5 1 0 3.291222 5.419319 3.912273 6 7 0 5.238978 7.464268 0.932049 7 7 0 4.373449 6.037470 2.444547 8 7 0 4.968073 7.082774 3.068127 9 7 0 2.058806 7.509267 8.470579 10 7 0 -0.511791 9.399522 15.388642 11 6 0 4.559846 6.315732 1.166669 12 6 0 5.473090 7.920326 2.151319 13 6 0 4.956320 7.167489 4.518537 14 6 0 3.554954 6.926136 5.049143 15 6 0 2.442656 8.032173 4.944400 16 6 0 1.083263 7.559979 4.602675 17 6 0 0.139101 8.436412 4.210817 18 6 0 0.379471 9.856010 4.369528 19 6 0 1.668235 10.259585 4.336157 20 6 0 2.682326 9.397537 4.456985 21 6 0 3.103908 7.548820 6.300883 22 6 0 2.323047 6.880670 7.361972 23 6 0 1.047619 5.474317 8.868874 24 6 0 1.335578 6.724864 9.341059 25 6 0 0.939872 7.282831 10.648882 26 6 0 0.403913 6.470870 11.656263 27 6 0 0.026691 7.010265 12.875425 28 6 0 0.187838 8.381334 13.106324 29 6 0 0.728791 9.202125 12.110820 30 6 0 1.100437 8.651712 10.894242 31 6 0 -0.199075 8.944608 14.368606 32 1 0 4.193020 5.666429 0.385192 33 1 0 5.989605 8.831706 2.412194 34 1 0 0.852064 6.506227 4.686115 35 1 0 -0.453285 10.488440 4.671928 36 1 0 3.744920 8.323822 6.708299 37 1 0 0.485912 4.683631 9.344138 38 1 0 0.287582 5.404387 11.498622 39 1 0 -0.386057 6.374508 13.650283 40 1 0 0.854197 10.263568 12.291955 41 1 0 1.519854 9.281025 10.118573 42 1 0 5.344827 8.140546 4.805490 43 1 0 5.602131 6.386902 4.928600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208339 0.000000 3 F 5.961310 5.294737 0.000000 4 O 2.854503 4.931123 4.231887 0.000000 5 H 3.745250 5.098791 4.336263 0.977940 0.000000 6 N 7.611988 7.011272 4.036832 4.815692 4.105765 7 N 5.596593 5.992530 4.019390 2.743285 1.925498 8 N 5.649470 6.189353 2.981903 2.948638 2.508286 9 N 2.566287 5.587332 5.303625 4.211033 5.163805 10 N 9.355289 11.599160 12.208000 11.763727 12.728393 11 C 6.848961 6.502108 4.477502 4.013419 3.154568 12 C 6.916321 6.794276 3.014990 4.248448 3.757199 13 C 4.688796 6.143562 2.788827 2.416778 2.489218 14 C 3.360713 4.916091 2.989552 1.376066 1.905919 15 C 3.717206 3.692479 2.419361 2.488607 2.934682 16 C 3.602757 2.338435 3.607019 2.807374 3.151851 17 C 4.703211 1.342615 3.994845 4.134303 4.373540 18 C 5.614556 2.404717 3.562151 5.050071 5.326500 19 C 5.817856 3.585934 2.341110 4.869797 5.122689 20 C 5.120138 4.061384 1.350515 3.804656 4.061242 21 C 2.868783 4.866262 3.246872 2.399961 3.205514 22 C 1.742523 5.005622 4.661619 2.913114 3.869539 23 C 1.714526 5.990606 7.050781 4.523139 5.441017 24 C 2.542846 6.109998 6.627194 4.952301 5.916139 25 C 3.989467 7.099955 7.664067 6.408919 7.374512 26 C 4.706027 8.062798 9.010722 7.374342 8.331368 27 C 6.081258 9.114392 10.044804 8.708764 9.670903 28 C 6.767042 9.315479 9.914333 9.180213 10.145693 29 C 6.299630 8.506605 8.714314 8.433878 9.385726 30 C 4.982979 7.370620 7.506925 7.048778 7.999737 31 C 8.198036 10.560756 11.166565 10.608406 11.573449 32 H 7.361094 6.764502 5.441376 4.592286 3.648918 33 H 7.420949 7.282018 2.761485 4.940040 4.601727 34 H 3.020920 2.591969 4.485390 2.428896 2.780232 35 H 6.241929 2.669732 4.491320 6.024022 6.347787 36 H 3.734609 5.610691 3.030651 3.326957 4.057061 37 H 2.446277 6.588344 8.087924 5.294067 6.157610 38 H 4.433332 8.166264 9.363991 7.229415 8.159336 39 H 6.778409 9.926399 11.065477 9.500543 10.452923 40 H 7.123322 8.915512 8.841438 9.050101 9.981228 41 H 4.919311 6.875091 6.569962 6.601844 7.521215 42 H 5.274617 6.506251 2.259322 3.352478 3.524231 43 H 4.702352 6.971459 3.832250 2.599080 2.703597 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181989 6.620938 6.150790 0.000000 10 N 15.678317 14.237927 13.681788 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410898 12 C 1.322655 2.200077 1.340549 7.194397 14.602518 13 C 3.609829 2.432717 1.452929 4.912335 12.370991 14 C 4.480623 2.871163 2.438414 3.779514 11.382500 15 C 4.923504 3.735782 3.286257 3.585347 10.939863 16 C 5.545505 4.219108 4.204083 3.989353 11.057360 17 C 6.140368 5.177290 5.143641 4.763448 11.238106 18 C 6.414943 5.851381 5.517223 5.014578 11.064520 19 C 5.670269 5.359349 4.752784 4.980988 11.298215 20 C 4.764365 4.266128 3.537187 4.479205 11.388745 21 C 5.778413 4.332117 3.760721 2.408606 9.954182 22 C 7.084288 5.394089 5.047188 1.301525 8.877407 23 C 9.193507 7.256049 7.183715 2.306981 7.768293 24 C 9.300252 7.567234 7.257602 1.376982 6.865846 25 C 10.626950 8.980617 8.586866 2.459327 5.390087 26 C 11.805653 10.039957 9.744848 3.737047 4.831788 27 C 13.039105 11.342126 10.982058 4.876593 3.509242 28 C 13.212418 11.691301 11.193851 5.074559 2.595220 29 C 12.178951 10.804416 10.209479 4.229192 3.510289 30 C 10.852780 9.431024 8.869512 2.845662 4.833025 31 C 14.570685 13.097427 12.564500 6.476492 1.159833 32 H 2.150652 2.100278 3.131275 8.562967 16.160902 33 H 2.150385 3.228120 2.128975 7.341938 14.525108 34 H 5.852851 4.200537 4.460025 4.096887 11.170289 35 H 7.452125 6.933233 6.600141 5.442042 10.772053 36 H 6.027943 4.878733 4.035735 2.571403 9.727542 37 H 10.054194 8.034312 8.076755 3.349824 7.731176 38 H 11.849552 9.953460 9.787606 4.091063 5.633148 39 H 13.949267 12.179286 11.880672 5.839038 3.491191 40 H 12.494392 11.279028 10.588693 4.862116 3.493132 41 H 10.075947 8.806493 8.150541 2.479008 5.649359 42 H 3.933459 3.307650 2.068635 4.962794 12.160925 43 H 4.155119 2.793256 2.085096 5.134245 12.484727 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537230 0.000000 14 C 4.056600 3.614559 1.517768 0.000000 15 C 4.658316 4.122783 2.692126 1.572099 0.000000 16 C 5.043899 5.040791 3.893802 2.590434 1.479085 17 C 5.771231 5.741020 4.991038 3.827764 2.451106 18 C 6.345660 5.883219 5.310169 4.373755 2.813111 19 C 5.827610 4.972179 4.517281 3.896144 2.435375 20 C 4.883521 3.909809 3.185585 2.686997 1.469433 21 C 5.477263 4.792695 2.598770 1.469024 1.584592 22 C 6.610915 6.176937 3.886067 2.620847 2.680470 23 C 8.506919 8.407930 6.088531 4.794252 4.887765 24 C 8.796814 8.380960 6.046686 4.835978 4.718611 25 C 10.195678 9.652204 7.329822 6.190554 5.946510 26 C 11.283945 10.869288 8.494517 7.334191 7.186323 27 C 12.574849 12.062251 9.703790 8.585243 8.353582 28 C 12.881635 12.172039 9.897572 8.852866 8.474852 29 C 11.949171 11.105991 8.924938 7.939434 7.460811 30 C 10.585366 9.802740 7.597392 6.570194 6.130742 31 C 14.277585 13.508690 11.258779 10.247895 9.829900 32 H 1.080213 3.136532 4.463221 4.873030 5.426499 33 H 3.150503 1.079563 2.876452 4.063523 4.430820 34 H 5.115704 5.456990 4.160561 2.759299 2.219280 35 H 7.404715 6.933296 6.349494 5.375712 3.807094 36 H 5.950310 4.890342 2.756747 2.177708 2.211852 37 H 9.280716 9.331923 7.031396 5.735402 5.865090 38 H 11.217488 10.981417 8.580632 7.388317 7.382915 39 H 13.427808 12.997897 10.609364 9.477103 9.302788 40 H 12.372923 11.386722 9.318753 8.419671 7.841485 41 H 9.908133 8.997595 6.901938 5.948635 5.402154 42 H 4.145740 2.666378 1.086333 2.176649 2.907513 43 H 3.904298 3.175111 1.092950 2.120433 3.562225 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775085 2.382838 1.350888 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639515 3.734472 4.059042 3.642740 2.644891 22 C 3.100362 4.137600 4.645951 4.582729 3.860395 23 C 4.748863 5.594364 6.315835 6.620383 6.126066 24 C 4.818024 5.538984 5.952675 6.136282 5.728096 25 C 6.054254 6.589436 6.809228 7.017270 6.771094 26 C 7.169433 7.705073 8.034692 8.338874 8.098527 27 C 8.358045 8.781911 8.976247 9.282879 9.144484 28 C 8.590020 8.895811 8.862449 9.090392 9.059039 29 C 7.693798 7.958901 7.776708 7.902288 7.901625 30 C 6.385608 6.755642 6.673981 6.776144 6.670600 31 C 9.946607 10.176114 10.057183 10.289123 10.331885 32 H 5.571649 6.224345 6.926086 6.563668 5.725632 33 H 5.521566 6.133490 6.029424 4.941124 3.929304 34 H 1.082038 2.111833 3.397737 3.856980 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478725 4.387713 4.375351 3.699576 2.711160 37 H 5.577784 6.368252 7.177157 7.587426 7.136484 38 H 7.268684 7.894766 8.405319 8.762423 8.441842 39 H 9.242481 9.676299 9.941796 10.298878 10.152360 40 H 8.153949 8.315928 7.947095 7.997337 8.091898 41 H 5.794630 6.125474 5.889194 5.866510 5.780873 42 H 4.305707 5.247928 5.271398 4.269418 2.964860 43 H 4.680011 5.878810 6.294716 5.551955 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217241 1.367388 0.000000 25 C 4.864041 3.588688 2.539835 1.475911 0.000000 26 C 6.093606 4.721435 3.029358 2.508522 1.400482 27 C 7.279004 5.973961 4.410656 3.779733 2.421918 28 C 7.450541 6.309413 5.210178 4.270646 2.794867 29 C 6.490760 5.521084 4.950598 3.765181 2.421881 30 C 5.131200 4.136218 3.768388 2.486044 1.399935 31 C 8.828707 7.727474 6.621497 5.706019 4.230254 32 H 6.302774 7.324386 9.050044 9.460063 10.887564 33 H 5.009486 6.461462 8.796817 8.608595 9.784776 34 H 2.960621 3.076396 4.312604 4.685093 6.013769 35 H 4.893719 5.287756 6.708837 6.258220 6.923929 36 H 1.085133 2.128779 4.479196 3.910629 4.947742 37 H 4.931998 3.482963 1.080081 2.211013 2.943515 38 H 6.288622 4.840910 2.738270 2.738072 2.162428 39 H 8.220252 6.865734 5.072243 4.653621 3.404636 40 H 6.951546 6.156805 5.889977 4.632703 3.404676 41 H 4.481575 3.742416 4.034326 2.678142 2.147181 42 H 2.758271 4.153798 6.487361 6.216881 7.367803 43 H 3.078041 4.113088 6.091153 6.147153 7.433773 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435387 2.454557 3.720984 32 H 11.918116 13.235184 13.610267 12.727622 11.354123 33 H 11.055601 12.180032 12.174882 11.039779 9.791910 34 H 6.984630 8.246217 8.652002 7.899956 6.573100 35 H 8.102876 8.923309 8.717223 7.641271 6.671193 36 H 6.251248 7.320116 7.320578 6.249455 4.962149 37 H 2.923503 4.253716 5.283550 5.303801 4.304199 38 H 1.084329 2.131312 3.384799 3.871985 3.401636 39 H 2.146964 1.083953 2.156989 3.407089 3.871833 40 H 3.871876 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145007 1.083332 42 H 8.610083 9.730568 9.775293 8.706468 7.439693 43 H 8.502351 9.727597 10.008371 9.124649 7.809194 31 32 33 34 35 31 C 0.000000 32 H 15.019081 0.000000 33 H 13.463591 4.165985 0.000000 34 H 10.039981 5.510461 6.080534 0.000000 35 H 9.822098 7.950851 7.025809 4.190723 0.000000 36 H 8.638332 6.873442 4.873713 3.970075 5.143667 37 H 6.623474 9.745319 9.774917 5.015287 7.510489 38 H 4.583318 11.782590 11.261561 6.924085 8.544018 39 H 2.675138 14.051048 13.152244 9.050227 9.876225 40 H 2.676101 13.192893 11.226412 8.483303 7.734655 41 H 4.596811 10.721465 8.920137 6.136534 5.917523 42 H 11.083075 5.194896 2.573190 4.782276 6.256879 43 H 11.371436 4.811156 3.529802 4.757749 7.318235 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589650 2.280488 0.000000 39 H 8.309990 4.707683 2.454499 0.000000 40 H 6.579978 6.321468 4.956013 4.302101 0.000000 41 H 4.182957 4.775439 4.295504 4.955130 2.476303 42 H 2.492784 7.493907 8.823849 10.686079 8.984438 43 H 3.219972 6.969491 8.507347 10.579523 9.580732 41 42 43 41 H 0.000000 42 H 6.645296 0.000000 43 H 7.209491 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251312 0.0642735 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1520379078 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1179120969 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000003 -0.000006 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1806 1313. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1886 5. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001733 -0.000000278 0.000000158 2 9 -0.000000117 -0.000002568 -0.000000174 3 9 -0.000001472 0.000001074 -0.000000041 4 8 0.000001507 0.000000488 0.000000208 5 1 0.000001726 0.000000663 0.000000194 6 7 0.000000362 0.000001853 0.000000196 7 7 0.000001423 0.000001362 0.000000221 8 7 0.000000541 0.000001769 0.000000147 9 7 -0.000000002 0.000000069 0.000000015 10 7 -0.000001825 -0.000001358 -0.000000175 11 6 0.000001207 0.000001368 0.000000157 12 6 0.000000038 0.000002152 0.000000223 13 6 0.000000499 0.000001875 0.000000161 14 6 0.000000712 0.000000997 0.000000099 15 6 -0.000000270 -0.000000001 -0.000000023 16 6 0.000000178 -0.000000999 -0.000000058 17 6 -0.000000585 -0.000001685 -0.000000191 18 6 -0.000001530 -0.000001470 -0.000000234 19 6 -0.000001785 -0.000000558 -0.000000182 20 6 -0.000001112 0.000000300 -0.000000138 21 6 -0.000000058 0.000000679 0.000000075 22 6 0.000000539 0.000000091 0.000000011 23 6 0.000001420 -0.000000716 0.000000098 24 6 0.000000514 -0.000000491 -0.000000017 25 6 0.000000031 -0.000000673 -0.000000037 26 6 0.000000594 -0.000001000 0.000000063 27 6 0.000000157 -0.000001019 -0.000000031 28 6 -0.000000961 -0.000000965 -0.000000017 29 6 -0.000001572 -0.000000806 -0.000000062 30 6 -0.000001035 -0.000000428 -0.000000096 31 6 -0.000001244 -0.000001437 -0.000000623 32 1 0.000001753 0.000001058 0.000000226 33 1 -0.000000676 0.000002512 0.000000104 34 1 0.000000918 -0.000001091 0.000000004 35 1 -0.000002037 -0.000002054 -0.000000313 36 1 -0.000000536 0.000001167 0.000000026 37 1 0.000002007 -0.000001070 0.000000106 38 1 0.000001407 -0.000001094 0.000000047 39 1 0.000000581 -0.000001434 -0.000000074 40 1 -0.000002284 -0.000000626 -0.000000284 41 1 -0.000001432 -0.000000251 -0.000000166 42 1 -0.000000297 0.000002188 0.000000137 43 1 0.000000980 0.000002405 0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002568 RMS 0.000001014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000060 Search for a local minimum. Step number 239 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= -3.46D-11 DEPred=-3.53D-11 R= 9.79D-01 Trust test= 9.79D-01 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-7.61495557D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.62018 0.37982 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 -0.00000 0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 -0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 0.00000 -0.00000 0.00000 -0.00000 2.60039 R7 2.56015 -0.00000 0.00000 -0.00000 0.00000 2.56015 R8 2.49946 0.00000 -0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 -0.00000 0.00000 -0.00000 0.00000 2.55993 R10 2.49640 0.00000 -0.00000 0.00000 0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 0.00000 -0.00000 0.00000 -0.00000 2.74564 R13 2.45953 0.00000 -0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 -0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 -0.00000 0.00000 0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 0.00000 -0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 0.00000 0.00000 -0.00000 -0.00000 2.79507 R24 2.77683 0.00000 -0.00000 0.00000 -0.00000 2.77683 R25 2.99444 -0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 0.00000 -0.00000 0.00000 0.00000 2.54456 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 0.00000 -0.00000 0.00000 0.00000 2.55281 R30 2.05702 0.00000 -0.00000 0.00000 0.00000 2.05702 R31 2.52553 -0.00000 -0.00000 0.00000 0.00000 2.52553 R32 2.79148 0.00000 0.00000 -0.00000 0.00000 2.79148 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 -0.00000 -0.00000 0.00000 0.00000 2.58399 R35 2.04106 0.00000 -0.00000 0.00000 0.00000 2.04106 R36 2.78907 0.00000 -0.00000 0.00000 0.00000 2.78907 R37 2.64653 0.00000 -0.00000 0.00000 -0.00000 2.64653 R38 2.64549 0.00000 -0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 -0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 -0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 0.00000 -0.00000 0.00000 0.00000 1.55395 A2 1.86583 -0.00000 0.00000 -0.00000 0.00000 1.86584 A3 1.79405 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2.11860 A59 2.08773 0.00000 -0.00000 0.00000 0.00000 2.08773 A60 2.07686 -0.00000 0.00000 -0.00000 0.00000 2.07686 A61 2.10765 -0.00000 -0.00000 -0.00000 -0.00000 2.10765 A62 2.10217 -0.00000 -0.00000 -0.00000 -0.00000 2.10217 A63 2.07330 0.00000 0.00000 0.00000 0.00000 2.07331 A64 2.08883 0.00000 -0.00000 0.00000 0.00000 2.08883 A65 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 0.00000 -0.00000 0.00000 0.00000 2.09491 A67 2.09649 0.00000 0.00000 0.00000 0.00000 2.09649 A68 2.09259 -0.00000 -0.00000 -0.00000 -0.00000 2.09259 A69 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A70 2.08892 0.00000 -0.00000 0.00000 0.00000 2.08892 A71 2.09471 0.00000 -0.00000 0.00000 0.00000 2.09471 A72 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09956 A73 2.10759 -0.00000 -0.00000 -0.00000 -0.00000 2.10759 A74 2.07937 0.00000 -0.00000 -0.00000 -0.00000 2.07937 A75 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A76 3.14138 0.00000 -0.00000 -0.00000 -0.00000 3.14138 A77 3.14159 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0.00882 D92 -3.12035 0.00000 0.00000 -0.00000 0.00000 -3.12035 D93 3.13435 -0.00000 -0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 -0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 -0.00000 -0.00000 -0.00000 -0.00685 D96 3.13578 0.00000 -0.00000 -0.00000 -0.00000 3.13578 D97 -0.00478 0.00000 -0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D99 3.12459 0.00000 -0.00000 0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 -0.00000 0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 -0.00000 -0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 -0.00000 0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 -0.00000 0.00000 0.00000 3.14148 D108 -0.00183 -0.00000 -0.00000 0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 -0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 -0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.070402D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702942 5.253398 7.300005 2 9 0 -1.095077 8.018827 3.886744 3 9 0 3.921173 9.708273 4.018119 4 8 0 3.114587 5.637894 4.848963 5 1 0 3.291217 5.419319 3.912271 6 7 0 5.238972 7.464268 0.932046 7 7 0 4.373443 6.037470 2.444544 8 7 0 4.968071 7.082772 3.068124 9 7 0 2.058809 7.509266 8.470579 10 7 0 -0.511806 9.399525 15.388635 11 6 0 4.559837 6.315733 1.166666 12 6 0 5.473088 7.920324 2.151316 13 6 0 4.956321 7.167484 4.518533 14 6 0 3.554956 6.926134 5.049142 15 6 0 2.442660 8.032174 4.944403 16 6 0 1.083265 7.559983 4.602682 17 6 0 0.139104 8.436419 4.210825 18 6 0 0.379478 9.856016 4.369536 19 6 0 1.668242 10.259588 4.336162 20 6 0 2.682332 9.397537 4.456988 21 6 0 3.103913 7.548817 6.300884 22 6 0 2.323053 6.880668 7.361973 23 6 0 1.047626 5.474314 8.868876 24 6 0 1.335582 6.724863 9.341059 25 6 0 0.939873 7.282831 10.648881 26 6 0 0.403923 6.470868 11.656265 27 6 0 0.026697 7.010264 12.875426 28 6 0 0.187831 8.381335 13.106319 29 6 0 0.728774 9.202128 12.110812 30 6 0 1.100425 8.651714 10.894236 31 6 0 -0.199087 8.944609 14.368599 32 1 0 4.193008 5.666433 0.385188 33 1 0 5.989606 8.831701 2.412191 34 1 0 0.852063 6.506232 4.686122 35 1 0 -0.453276 10.488448 4.671938 36 1 0 3.744928 8.323817 6.708300 37 1 0 0.485920 4.683628 9.344141 38 1 0 0.287603 5.404383 11.498629 39 1 0 -0.386043 6.374505 13.650287 40 1 0 0.854171 10.263573 12.291943 41 1 0 1.519835 9.281028 10.118564 42 1 0 5.344830 8.140540 4.805487 43 1 0 5.602131 6.386895 4.928594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208344 0.000000 3 F 5.961311 5.294738 0.000000 4 O 2.854502 4.931123 4.231886 0.000000 5 H 3.745249 5.098791 4.336263 0.977940 0.000000 6 N 7.611988 7.011274 4.036831 4.815693 4.105765 7 N 5.596592 5.992531 4.019388 2.743285 1.925499 8 N 5.649468 6.189354 2.981902 2.948638 2.508286 9 N 2.566287 5.587324 5.303624 4.211033 5.163805 10 N 9.355288 11.599139 12.207999 11.763727 12.728392 11 C 6.848960 6.502108 4.477500 4.013419 3.154569 12 C 6.916321 6.794277 3.014988 4.248448 3.757199 13 C 4.688794 6.143562 2.788826 2.416778 2.489218 14 C 3.360712 4.916091 2.989552 1.376066 1.905919 15 C 3.717208 3.692479 2.419361 2.488608 2.934682 16 C 3.602761 2.338435 3.607019 2.807374 3.151851 17 C 4.703216 1.342615 3.994846 4.134302 4.373539 18 C 5.614561 2.404717 3.562151 5.050071 5.326500 19 C 5.817861 3.585934 2.341110 4.869797 5.122688 20 C 5.120140 4.061384 1.350515 3.804656 4.061241 21 C 2.868782 4.866261 3.246872 2.399961 3.205514 22 C 1.742523 5.005620 4.661619 2.913114 3.869539 23 C 1.714526 5.990606 7.050781 4.523138 5.441016 24 C 2.542846 6.109992 6.627194 4.952301 5.916139 25 C 3.989467 7.099944 7.664067 6.408919 7.374511 26 C 4.706027 8.062793 9.010722 7.374341 8.331367 27 C 6.081258 9.114383 10.044803 8.708764 9.670902 28 C 6.767041 9.315462 9.914332 9.180212 10.145693 29 C 6.299630 8.506581 8.714314 8.433879 9.385725 30 C 4.982979 7.370598 7.506924 7.048779 7.999737 31 C 8.198036 10.560737 11.166564 10.608406 11.573448 32 H 7.361095 6.764503 5.441374 4.592286 3.648918 33 H 7.420948 7.282019 2.761485 4.940040 4.601727 34 H 3.020922 2.591969 4.485390 2.428897 2.780233 35 H 6.241936 2.669732 4.491320 6.024023 6.347787 36 H 3.734608 5.610690 3.030652 3.326957 4.057061 37 H 2.446277 6.588344 8.087925 5.294066 6.157609 38 H 4.433332 8.166267 9.363991 7.229414 8.159335 39 H 6.778409 9.926394 11.065477 9.500543 10.452922 40 H 7.123322 8.915482 8.841438 9.050101 9.981227 41 H 4.919310 6.875064 6.569961 6.601845 7.521215 42 H 5.274614 6.506251 2.259322 3.352478 3.524231 43 H 4.702348 6.971459 3.832249 2.599080 2.703597 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181989 6.620937 6.150791 0.000000 10 N 15.678317 14.237927 13.681790 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410897 12 C 1.322655 2.200078 1.340549 7.194397 14.602520 13 C 3.609829 2.432717 1.452929 4.912337 12.370995 14 C 4.480623 2.871163 2.438414 3.779514 11.382500 15 C 4.923504 3.735781 3.286258 3.585344 10.939858 16 C 5.545506 4.219108 4.204083 3.989347 11.057348 17 C 6.140369 5.177290 5.143642 4.763442 11.238091 18 C 6.414942 5.851380 5.517222 5.014573 11.064507 19 C 5.670268 5.359348 4.752783 4.980985 11.298206 20 C 4.764364 4.266127 3.537186 4.479203 11.388740 21 C 5.778413 4.332117 3.760721 2.408606 9.954183 22 C 7.084288 5.394089 5.047188 1.301525 8.877407 23 C 9.193507 7.256049 7.183714 2.306981 7.768292 24 C 9.300251 7.567234 7.257602 1.376982 6.865845 25 C 10.626950 8.980617 8.586867 2.459327 5.390086 26 C 11.805652 10.039957 9.744847 3.737046 4.831788 27 C 13.039105 11.342126 10.982058 4.876593 3.509241 28 C 13.212417 11.691301 11.193852 5.074559 2.595220 29 C 12.178951 10.804416 10.209482 4.229193 3.510289 30 C 10.852780 9.431024 8.869515 2.845664 4.833025 31 C 14.570685 13.097427 12.564502 6.476492 1.159833 32 H 2.150652 2.100278 3.131275 8.562966 16.160899 33 H 2.150385 3.228120 2.128975 7.341939 14.525112 34 H 5.852853 4.200538 4.460026 4.096880 11.170276 35 H 7.452124 6.933232 6.600140 5.442037 10.772037 36 H 6.027943 4.878732 4.035735 2.571404 9.727546 37 H 10.054193 8.034311 8.076754 3.349824 7.731174 38 H 11.849551 9.953459 9.787604 4.091062 5.633148 39 H 13.949267 12.179285 11.880672 5.839038 3.491191 40 H 12.494393 11.279029 10.588697 4.862117 3.493132 41 H 10.075948 8.806494 8.150544 2.479010 5.649358 42 H 3.933459 3.307650 2.068636 4.962796 12.160931 43 H 4.155119 2.793256 2.085096 5.134248 12.484735 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056600 3.614560 1.517768 0.000000 15 C 4.658316 4.122783 2.692126 1.572099 0.000000 16 C 5.043899 5.040792 3.893803 2.590434 1.479085 17 C 5.771231 5.741021 4.991038 3.827764 2.451106 18 C 6.345659 5.883219 5.310169 4.373755 2.813111 19 C 5.827609 4.972178 4.517281 3.896144 2.435375 20 C 4.883520 3.909809 3.185585 2.686997 1.469433 21 C 5.477263 4.792695 2.598770 1.469024 1.584592 22 C 6.610915 6.176937 3.886067 2.620847 2.680469 23 C 8.506918 8.407930 6.088530 4.794251 4.887765 24 C 8.796813 8.380960 6.046686 4.835978 4.718609 25 C 10.195677 9.652204 7.329824 6.190554 5.946508 26 C 11.283944 10.869288 8.494517 7.334190 7.186322 27 C 12.574848 12.062251 9.703791 8.585243 8.353580 28 C 12.881634 12.172041 9.897575 8.852866 8.474848 29 C 11.949170 11.105994 8.924944 7.939435 7.460805 30 C 10.585366 9.802743 7.597398 6.570195 6.130737 31 C 14.277584 13.508691 11.258783 10.247895 9.829895 32 H 1.080213 3.136533 4.463221 4.873030 5.426499 33 H 3.150503 1.079563 2.876452 4.063523 4.430820 34 H 5.115706 5.456992 4.160561 2.759298 2.219280 35 H 7.404714 6.933295 6.349494 5.375712 3.807094 36 H 5.950310 4.890342 2.756747 2.177708 2.211852 37 H 9.280715 9.331922 7.031395 5.735401 5.865090 38 H 11.217487 10.981415 8.580629 7.388315 7.382915 39 H 13.427807 12.997896 10.609364 9.477102 9.302787 40 H 12.372922 11.386726 9.318761 8.419673 7.841478 41 H 9.908132 8.997598 6.901945 5.948637 5.402147 42 H 4.145740 2.666378 1.086333 2.176649 2.907513 43 H 3.904298 3.175111 1.092950 2.120433 3.562225 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775085 2.382838 1.350888 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639515 3.734472 4.059042 3.642741 2.644891 22 C 3.100360 4.137599 4.645951 4.582729 3.860395 23 C 4.748863 5.594364 6.315837 6.620385 6.126067 24 C 4.818020 5.538979 5.952672 6.136281 5.728095 25 C 6.054247 6.589428 6.809222 7.017266 6.771092 26 C 7.169430 7.705070 8.034691 8.338874 8.098526 27 C 8.358040 8.781905 8.976242 9.282877 9.144482 28 C 8.590010 8.895798 8.862437 9.090385 9.059036 29 C 7.693785 7.958883 7.776692 7.902278 7.901619 30 C 6.385595 6.755625 6.673965 6.776135 6.670595 31 C 9.946596 10.176100 10.057170 10.289115 10.331880 32 H 5.571650 6.224344 6.926085 6.563666 5.725630 33 H 5.521567 6.133491 6.029424 4.941124 3.929304 34 H 1.082038 2.111833 3.397737 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478724 4.387713 4.375352 3.699577 2.711160 37 H 5.577784 6.368253 7.177160 7.587428 7.136486 38 H 7.268685 7.894769 8.405323 8.762426 8.441843 39 H 9.242478 9.676296 9.941795 10.298878 10.152359 40 H 8.153933 8.315905 7.947073 7.997323 8.091891 41 H 5.794614 6.125452 5.889172 5.866496 5.780866 42 H 4.305707 5.247929 5.271398 4.269418 2.964860 43 H 4.680011 5.878810 6.294716 5.551955 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217240 1.367388 0.000000 25 C 4.864041 3.588689 2.539835 1.475911 0.000000 26 C 6.093605 4.721434 3.029359 2.508522 1.400482 27 C 7.279004 5.973961 4.410656 3.779733 2.421918 28 C 7.450541 6.309413 5.210178 4.270646 2.794867 29 C 6.490761 5.521084 4.950597 3.765181 2.421881 30 C 5.131201 4.136219 3.768388 2.486044 1.399935 31 C 8.828707 7.727474 6.621496 5.706018 4.230253 32 H 6.302774 7.324386 9.050044 9.460062 10.887563 33 H 5.009486 6.461462 8.796817 8.608596 9.784777 34 H 2.960620 3.076393 4.312602 4.685086 6.013761 35 H 4.893720 5.287756 6.708840 6.258217 6.923922 36 H 1.085133 2.128779 4.479196 3.910630 4.947744 37 H 4.931998 3.482963 1.080081 2.211013 2.943514 38 H 6.288621 4.840909 2.738271 2.738071 2.162428 39 H 8.220251 6.865734 5.072243 4.653621 3.404636 40 H 6.951548 6.156806 5.889976 4.632703 3.404676 41 H 4.481578 3.742417 4.034325 2.678142 2.147181 42 H 2.758271 4.153798 6.487361 6.216882 7.367806 43 H 3.078041 4.113089 6.091152 6.147154 7.433777 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918115 13.235183 13.610265 12.727620 11.354121 33 H 11.055600 12.180033 12.174884 11.039783 9.791914 34 H 6.984625 8.246210 8.651991 7.899942 6.573086 35 H 8.102874 8.923304 8.717209 7.641251 6.671175 36 H 6.251248 7.320117 7.320581 6.249460 4.962154 37 H 2.923503 4.253715 5.283549 5.303800 4.304198 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145007 1.083332 42 H 8.610083 9.730569 9.775297 8.706475 7.439700 43 H 8.502351 9.727599 10.008378 9.124659 7.809203 31 32 33 34 35 31 C 0.000000 32 H 15.019079 0.000000 33 H 13.463594 4.165985 0.000000 34 H 10.039969 5.510463 6.080535 0.000000 35 H 9.822082 7.950850 7.025809 4.190722 0.000000 36 H 8.638335 6.873442 4.873712 3.970074 5.143667 37 H 6.623472 9.745319 9.774917 5.015286 7.510493 38 H 4.583317 11.782590 11.261559 6.924085 8.544023 39 H 2.675137 14.051047 13.152244 9.050222 9.876224 40 H 2.676101 13.192890 11.226417 8.483286 7.734628 41 H 4.596811 10.721463 8.920142 6.136517 5.917497 42 H 11.083080 5.194896 2.573190 4.782276 6.256880 43 H 11.371444 4.811156 3.529802 4.757749 7.318235 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589647 2.280491 0.000000 39 H 8.309990 4.707684 2.454500 0.000000 40 H 6.579985 6.321466 4.956013 4.302101 0.000000 41 H 4.182965 4.775438 4.295504 4.955130 2.476303 42 H 2.492784 7.493906 8.823845 10.686079 8.984448 43 H 3.219972 6.969490 8.507344 10.579523 9.580745 41 42 43 41 H 0.000000 42 H 6.645306 0.000000 43 H 7.209504 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251315 0.0642736 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1522483501 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1181225337 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000000 0.000002 -0.000002 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 2426 2271. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3269 344. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001662 -0.000000253 0.000000087 2 9 -0.000000184 -0.000002608 -0.000000242 3 9 -0.000001468 0.000001100 0.000000008 4 8 0.000001530 0.000000520 0.000000234 5 1 0.000001751 0.000000673 0.000000188 6 7 0.000000391 0.000001805 0.000000215 7 7 0.000001381 0.000001309 0.000000216 8 7 0.000000540 0.000001811 0.000000195 9 7 0.000000074 -0.000000031 0.000000054 10 7 -0.000001721 -0.000001430 -0.000000283 11 6 0.000001281 0.000001415 0.000000131 12 6 -0.000000001 0.000002144 0.000000134 13 6 0.000000421 0.000001850 0.000000200 14 6 0.000000741 0.000001044 0.000000105 15 6 -0.000000342 -0.000000027 0.000000018 16 6 0.000000152 -0.000000935 -0.000000052 17 6 -0.000000414 -0.000001648 -0.000000147 18 6 -0.000001558 -0.000001500 -0.000000257 19 6 -0.000001843 -0.000000577 -0.000000215 20 6 -0.000001072 0.000000249 -0.000000102 21 6 -0.000000063 0.000000656 0.000000073 22 6 0.000000530 0.000000135 0.000000021 23 6 0.000001392 -0.000000695 0.000000100 24 6 0.000000515 -0.000000409 0.000000013 25 6 0.000000006 -0.000000658 -0.000000055 26 6 0.000000507 -0.000000982 -0.000000019 27 6 0.000000059 -0.000001259 -0.000000137 28 6 -0.000000878 -0.000001042 -0.000000169 29 6 -0.000001348 -0.000000711 -0.000000227 30 6 -0.000000948 -0.000000495 -0.000000126 31 6 -0.000001461 -0.000001182 -0.000000086 32 1 0.000001773 0.000001054 0.000000240 33 1 -0.000000682 0.000002521 0.000000113 34 1 0.000000908 -0.000001109 -0.000000007 35 1 -0.000002017 -0.000002055 -0.000000348 36 1 -0.000000549 0.000001155 0.000000005 37 1 0.000002000 -0.000001072 0.000000106 38 1 0.000001310 -0.000001066 0.000000019 39 1 0.000000487 -0.000001427 -0.000000062 40 1 -0.000002181 -0.000000599 -0.000000216 41 1 -0.000001367 -0.000000276 -0.000000116 42 1 -0.000000295 0.000002202 0.000000132 43 1 0.000000984 0.000002405 0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002608 RMS 0.000001006 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 0.000000089 Search for a local minimum. Step number 240 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= 7.64D-11 DEPred=-1.07D-11 R=-7.14D+00 Trust test=-7.14D+00 RLast= 2.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-2.45294233D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.33341 0.66659 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 -0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 -0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 0.00000 0.00000 -0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56015 -0.00000 -0.00000 0.00000 -0.00000 2.56015 R8 2.49946 -0.00000 0.00000 -0.00000 0.00000 2.49946 R9 2.55993 0.00000 -0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 -0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 -0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 -0.00000 0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 -0.00000 0.00000 0.00000 2.19177 R16 2.04131 -0.00000 -0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 -0.00000 0.00000 2.04008 R18 2.86817 -0.00000 -0.00000 0.00000 -0.00000 2.86817 R19 2.05287 0.00000 0.00000 -0.00000 0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 -0.00000 -0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79507 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54456 -0.00000 -0.00000 0.00000 0.00000 2.54456 R27 2.04476 0.00000 0.00000 -0.00000 0.00000 2.04476 R28 2.73732 -0.00000 -0.00000 0.00000 0.00000 2.73732 R29 2.55281 0.00000 -0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 -0.00000 0.00000 -0.00000 2.05702 R31 2.52553 0.00000 -0.00000 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-0.00000 -0.00000 0.00000 -0.00000 0.02165 D91 0.00882 0.00000 -0.00000 0.00000 -0.00000 0.00882 D92 -3.12035 -0.00000 -0.00000 0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 -0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 -0.00000 0.00000 -0.00685 D96 3.13578 -0.00000 0.00000 -0.00000 0.00000 3.13578 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 0.00000 0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 -0.00000 0.00000 3.12459 D100 -0.01075 0.00000 0.00000 -0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 0.00000 0.00000 -0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 -0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 -0.00000 0.00000 -0.00000 -3.14004 D107 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 -0.00000 -0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 -0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 -0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 0.00000 0.00000 0.00155 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 0.000007 0.000004 NO Predicted change in Energy=-1.383573D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702932 5.253402 7.300001 2 9 0 -1.095078 8.018821 3.886734 3 9 0 3.921169 9.708275 4.018118 4 8 0 3.114587 5.637895 4.848964 5 1 0 3.291221 5.419319 3.912273 6 7 0 5.238977 7.464267 0.932049 7 7 0 4.373450 6.037468 2.444547 8 7 0 4.968073 7.082773 3.068127 9 7 0 2.058806 7.509267 8.470579 10 7 0 -0.511793 9.399522 15.388641 11 6 0 4.559846 6.315730 1.166669 12 6 0 5.473088 7.920326 2.151319 13 6 0 4.956320 7.167488 4.518536 14 6 0 3.554954 6.926136 5.049143 15 6 0 2.442657 8.032174 4.944400 16 6 0 1.083263 7.559980 4.602676 17 6 0 0.139102 8.436415 4.210818 18 6 0 0.379473 9.856013 4.369530 19 6 0 1.668237 10.259586 4.336158 20 6 0 2.682328 9.397537 4.456986 21 6 0 3.103908 7.548819 6.300883 22 6 0 2.323048 6.880670 7.361972 23 6 0 1.047618 5.474317 8.868873 24 6 0 1.335578 6.724864 9.341059 25 6 0 0.939872 7.282831 10.648882 26 6 0 0.403918 6.470869 11.656264 27 6 0 0.026696 7.010264 12.875426 28 6 0 0.187837 8.381334 13.106323 29 6 0 0.728784 9.202126 12.110817 30 6 0 1.100431 8.651713 10.894240 31 6 0 -0.199077 8.944607 14.368605 32 1 0 4.193020 5.666427 0.385192 33 1 0 5.989603 8.831705 2.412193 34 1 0 0.852064 6.506229 4.686114 35 1 0 -0.453282 10.488443 4.671931 36 1 0 3.744921 8.323821 6.708299 37 1 0 0.485911 4.683632 9.344137 38 1 0 0.287592 5.404385 11.498626 39 1 0 -0.386048 6.374506 13.650286 40 1 0 0.854187 10.263570 12.291951 41 1 0 1.519845 9.281027 10.118570 42 1 0 5.344827 8.140544 4.805489 43 1 0 5.602131 6.386900 4.928599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208339 0.000000 3 F 5.961311 5.294737 0.000000 4 O 2.854503 4.931123 4.231887 0.000000 5 H 3.745249 5.098792 4.336263 0.977940 0.000000 6 N 7.611987 7.011272 4.036832 4.815692 4.105764 7 N 5.596593 5.992533 4.019391 2.743285 1.925499 8 N 5.649470 6.189354 2.981904 2.948637 2.508286 9 N 2.566287 5.587331 5.303625 4.211033 5.163805 10 N 9.355288 11.599156 12.208001 11.763726 12.728392 11 C 6.848960 6.502110 4.477502 4.013418 3.154568 12 C 6.916321 6.794275 3.014988 4.248448 3.757199 13 C 4.688796 6.143562 2.788827 2.416778 2.489218 14 C 3.360713 4.916091 2.989552 1.376066 1.905919 15 C 3.717206 3.692479 2.419362 2.488607 2.934682 16 C 3.602757 2.338435 3.607018 2.807374 3.151851 17 C 4.703211 1.342615 3.994845 4.134303 4.373541 18 C 5.614556 2.404718 3.562151 5.050072 5.326501 19 C 5.817856 3.585934 2.341110 4.869797 5.122689 20 C 5.120138 4.061384 1.350515 3.804656 4.061242 21 C 2.868783 4.866262 3.246872 2.399961 3.205514 22 C 1.742523 5.005621 4.661620 2.913114 3.869539 23 C 1.714526 5.990606 7.050781 4.523139 5.441017 24 C 2.542846 6.109997 6.627195 4.952301 5.916139 25 C 3.989467 7.099954 7.664068 6.408919 7.374511 26 C 4.706027 8.062800 9.010723 7.374341 8.331367 27 C 6.081258 9.114392 10.044804 8.708763 9.670902 28 C 6.767041 9.315477 9.914334 9.180212 10.145693 29 C 6.299630 8.506599 8.714315 8.433879 9.385726 30 C 4.982979 7.370614 7.506926 7.048779 7.999737 31 C 8.198036 10.560753 11.166566 10.608405 11.573449 32 H 7.361094 6.764505 5.441377 4.592286 3.648918 33 H 7.420948 7.282015 2.761483 4.940039 4.601727 34 H 3.020920 2.591969 4.485389 2.428896 2.780233 35 H 6.241929 2.669732 4.491320 6.024023 6.347787 36 H 3.734609 5.610690 3.030652 3.326957 4.057061 37 H 2.446277 6.588343 8.087924 5.294067 6.157609 38 H 4.433332 8.166269 9.363991 7.229414 8.159336 39 H 6.778409 9.926401 11.065478 9.500543 10.452923 40 H 7.123322 8.915503 8.841439 9.050101 9.981228 41 H 4.919311 6.875082 6.569963 6.601845 7.521216 42 H 5.274617 6.506251 2.259322 3.352478 3.524231 43 H 4.702352 6.971460 3.832250 2.599081 2.703597 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181989 6.620938 6.150790 0.000000 10 N 15.678317 14.237927 13.681788 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811967 15.410898 12 C 1.322655 2.200078 1.340549 7.194397 14.602518 13 C 3.609829 2.432717 1.452929 4.912336 12.370991 14 C 4.480622 2.871164 2.438414 3.779514 11.382500 15 C 4.923503 3.735783 3.286258 3.585346 10.939862 16 C 5.545504 4.219110 4.204083 3.989352 11.057358 17 C 6.140368 5.177293 5.143642 4.763448 11.238104 18 C 6.414943 5.851384 5.517224 5.014577 11.064518 19 C 5.670269 5.359351 4.752785 4.980987 11.298213 20 C 4.764364 4.266130 3.537187 4.479205 11.388745 21 C 5.778412 4.332118 3.760721 2.408606 9.954182 22 C 7.084288 5.394089 5.047188 1.301525 8.877407 23 C 9.193507 7.256050 7.183715 2.306981 7.768293 24 C 9.300251 7.567235 7.257602 1.376982 6.865845 25 C 10.626950 8.980617 8.586866 2.459327 5.390086 26 C 11.805652 10.039957 9.744847 3.737046 4.831788 27 C 13.039105 11.342127 10.982058 4.876593 3.509241 28 C 13.212417 11.691301 11.193851 5.074559 2.595220 29 C 12.178951 10.804417 10.209480 4.229192 3.510289 30 C 10.852780 9.431025 8.869514 2.845663 4.833025 31 C 14.570685 13.097427 12.564500 6.476492 1.159833 32 H 2.150652 2.100278 3.131275 8.562967 16.160902 33 H 2.150385 3.228120 2.128975 7.341937 14.525108 34 H 5.852850 4.200538 4.460025 4.096887 11.170288 35 H 7.452125 6.933235 6.600141 5.442041 10.772050 36 H 6.027943 4.878733 4.035735 2.571403 9.727543 37 H 10.054193 8.034312 8.076755 3.349824 7.731175 38 H 11.849551 9.953460 9.787604 4.091062 5.633148 39 H 13.949267 12.179285 11.880671 5.839038 3.491191 40 H 12.494393 11.279030 10.588695 4.862117 3.493132 41 H 10.075948 8.806495 8.150543 2.479009 5.649358 42 H 3.933459 3.307651 2.068635 4.962794 12.160926 43 H 4.155119 2.793255 2.085096 5.134245 12.484728 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056600 3.614559 1.517768 0.000000 15 C 4.658317 4.122782 2.692126 1.572099 0.000000 16 C 5.043900 5.040790 3.893803 2.590434 1.479085 17 C 5.771232 5.741019 4.991038 3.827764 2.451106 18 C 6.345663 5.883219 5.310169 4.373755 2.813111 19 C 5.827612 4.972178 4.517281 3.896144 2.435375 20 C 4.883523 3.909808 3.185585 2.686997 1.469433 21 C 5.477264 4.792694 2.598770 1.469024 1.584592 22 C 6.610915 6.176937 3.886067 2.620847 2.680470 23 C 8.506918 8.407930 6.088531 4.794252 4.887765 24 C 8.796814 8.380959 6.046686 4.835978 4.718610 25 C 10.195678 9.652203 7.329822 6.190554 5.946510 26 C 11.283945 10.869287 8.494516 7.334191 7.186324 27 C 12.574849 12.062251 9.703789 8.585243 8.353583 28 C 12.881635 12.172039 9.897572 8.852866 8.474852 29 C 11.949171 11.105992 8.924940 7.939434 7.460810 30 C 10.585367 9.802741 7.597394 6.570195 6.130741 31 C 14.277585 13.508689 11.258780 10.247895 9.829899 32 H 1.080213 3.136533 4.463221 4.873031 5.426500 33 H 3.150503 1.079563 2.876452 4.063522 4.430818 34 H 5.115704 5.456989 4.160561 2.759299 2.219280 35 H 7.404718 6.933295 6.349494 5.375712 3.807094 36 H 5.950311 4.890342 2.756747 2.177708 2.211852 37 H 9.280715 9.331922 7.031396 5.735402 5.865090 38 H 11.217487 10.981415 8.580629 7.388316 7.382916 39 H 13.427807 12.997896 10.609363 9.477102 9.302789 40 H 12.372924 11.386724 9.318755 8.419672 7.841484 41 H 9.908134 8.997596 6.901941 5.948636 5.402152 42 H 4.145740 2.666378 1.086333 2.176649 2.907513 43 H 3.904298 3.175112 1.092950 2.120433 3.562225 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775085 2.382838 1.350888 0.000000 20 C 2.440256 2.729900 2.349678 1.336453 0.000000 21 C 2.639515 3.734472 4.059041 3.642740 2.644891 22 C 3.100362 4.137600 4.645950 4.582728 3.860395 23 C 4.748863 5.594364 6.315835 6.620383 6.126066 24 C 4.818024 5.538983 5.952674 6.136281 5.728096 25 C 6.054253 6.589435 6.809227 7.017269 6.771094 26 C 7.169434 7.705074 8.034693 8.338875 8.098528 27 C 8.358046 8.781912 8.976247 9.282880 9.144485 28 C 8.590019 8.895809 8.862447 9.090391 9.059039 29 C 7.693796 7.958896 7.776704 7.902286 7.901624 30 C 6.385605 6.755637 6.673976 6.776141 6.670599 31 C 9.946605 10.176112 10.057180 10.289121 10.331884 32 H 5.571651 6.224347 6.926089 6.563671 5.725633 33 H 5.521564 6.133487 6.029422 4.941122 3.929302 34 H 1.082038 2.111833 3.397737 3.856980 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478725 4.387713 4.375351 3.699575 2.711159 37 H 5.577784 6.368252 7.177157 7.587425 7.136484 38 H 7.268687 7.894770 8.405322 8.762425 8.441843 39 H 9.242483 9.676302 9.941798 10.298879 10.152361 40 H 8.153946 8.315922 7.947088 7.997333 8.091897 41 H 5.794626 6.125467 5.889186 5.866505 5.780872 42 H 4.305707 5.247928 5.271398 4.269417 2.964859 43 H 4.680011 5.878810 6.294716 5.551955 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217240 1.367388 0.000000 25 C 4.864041 3.588689 2.539835 1.475911 0.000000 26 C 6.093606 4.721434 3.029359 2.508522 1.400482 27 C 7.279004 5.973961 4.410656 3.779733 2.421918 28 C 7.450541 6.309413 5.210178 4.270646 2.794867 29 C 6.490760 5.521084 4.950598 3.765181 2.421881 30 C 5.131200 4.136218 3.768388 2.486044 1.399935 31 C 8.828707 7.727474 6.621496 5.706018 4.230253 32 H 6.302775 7.324386 9.050044 9.460064 10.887564 33 H 5.009485 6.461461 8.796817 8.608594 9.784775 34 H 2.960621 3.076396 4.312604 4.685093 6.013769 35 H 4.893718 5.287755 6.708837 6.258219 6.923927 36 H 1.085133 2.128779 4.479196 3.910629 4.947742 37 H 4.931998 3.482963 1.080081 2.211013 2.943514 38 H 6.288621 4.840909 2.738271 2.738072 2.162428 39 H 8.220251 6.865734 5.072243 4.653621 3.404636 40 H 6.951547 6.156806 5.889976 4.632703 3.404676 41 H 4.481577 3.742417 4.034325 2.678142 2.147181 42 H 2.758271 4.153798 6.487361 6.216881 7.367804 43 H 3.078041 4.113088 6.091153 6.147153 7.433773 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918116 13.235184 13.610267 12.727623 11.354123 33 H 11.055599 12.180031 12.174881 11.039780 9.791910 34 H 6.984631 8.246218 8.652002 7.899954 6.573097 35 H 8.102877 8.923309 8.717220 7.641265 6.671187 36 H 6.251247 7.320115 7.320578 6.249456 4.962151 37 H 2.923503 4.253716 5.283549 5.303800 4.304199 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145007 1.083332 42 H 8.610082 9.730567 9.775294 8.706470 7.439696 43 H 8.502349 9.727595 10.008372 9.124651 7.809196 31 32 33 34 35 31 C 0.000000 32 H 15.019081 0.000000 33 H 13.463591 4.165985 0.000000 34 H 10.039980 5.510462 6.080532 0.000000 35 H 9.822094 7.950855 7.025807 4.190723 0.000000 36 H 8.638332 6.873443 4.873712 3.970075 5.143665 37 H 6.623473 9.745319 9.774917 5.015288 7.510488 38 H 4.583317 11.782590 11.261559 6.924088 8.544021 39 H 2.675137 14.051048 13.152243 9.050229 9.876227 40 H 2.676101 13.192893 11.226413 8.483299 7.734646 41 H 4.596811 10.721466 8.920138 6.136530 5.917513 42 H 11.083075 5.194896 2.573190 4.782276 6.256879 43 H 11.371437 4.811156 3.529803 4.757749 7.318234 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589648 2.280490 0.000000 39 H 8.309989 4.707684 2.454499 0.000000 40 H 6.579980 6.321467 4.956013 4.302101 0.000000 41 H 4.182960 4.775438 4.295504 4.955130 2.476303 42 H 2.492784 7.493907 8.823846 10.686077 8.984442 43 H 3.219972 6.969491 8.507344 10.579521 9.580735 41 42 43 41 H 0.000000 42 H 6.645300 0.000000 43 H 7.209495 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251312 0.0642735 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1520655011 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1179396889 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3277 360. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2132 390. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 2 cycles NFock= 2 Conv=0.78D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001741 -0.000000274 0.000000114 2 9 -0.000000221 -0.000002603 -0.000000212 3 9 -0.000001423 0.000001107 -0.000000042 4 8 0.000001530 0.000000536 0.000000208 5 1 0.000001737 0.000000652 0.000000187 6 7 0.000000385 0.000001803 0.000000235 7 7 0.000001289 0.000001338 0.000000207 8 7 0.000000598 0.000001804 0.000000211 9 7 -0.000000008 0.000000006 -0.000000020 10 7 -0.000001770 -0.000001441 -0.000000358 11 6 0.000001228 0.000001442 0.000000108 12 6 0.000000077 0.000002129 0.000000119 13 6 0.000000448 0.000001869 0.000000226 14 6 0.000000689 0.000001018 0.000000131 15 6 -0.000000347 -0.000000030 -0.000000026 16 6 0.000000193 -0.000000953 -0.000000034 17 6 -0.000000373 -0.000001636 -0.000000127 18 6 -0.000001573 -0.000001531 -0.000000246 19 6 -0.000001884 -0.000000442 -0.000000235 20 6 -0.000001098 0.000000139 -0.000000056 21 6 -0.000000034 0.000000644 0.000000037 22 6 0.000000529 0.000000140 0.000000050 23 6 0.000001418 -0.000000723 0.000000112 24 6 0.000000527 -0.000000398 0.000000015 25 6 0.000000023 -0.000000669 -0.000000028 26 6 0.000000595 -0.000000991 -0.000000022 27 6 0.000000105 -0.000001354 -0.000000135 28 6 -0.000000883 -0.000001066 -0.000000254 29 6 -0.000001404 -0.000000642 -0.000000318 30 6 -0.000000991 -0.000000506 -0.000000149 31 6 -0.000001471 -0.000001105 0.000000116 32 1 0.000001737 0.000001071 0.000000245 33 1 -0.000000659 0.000002494 0.000000116 34 1 0.000000911 -0.000001063 0.000000013 35 1 -0.000002006 -0.000002067 -0.000000357 36 1 -0.000000544 0.000001147 0.000000015 37 1 0.000002005 -0.000001081 0.000000112 38 1 0.000001372 -0.000001066 0.000000050 39 1 0.000000525 -0.000001435 -0.000000026 40 1 -0.000002255 -0.000000580 -0.000000231 41 1 -0.000001416 -0.000000266 -0.000000129 42 1 -0.000000291 0.000002186 0.000000126 43 1 0.000000986 0.000002398 0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002603 RMS 0.000001010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000265 RMS 0.000000045 Search for a local minimum. Step number 241 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= -3.27D-11 DEPred=-1.38D-11 R= 2.37D+00 Trust test= 2.37D+00 RLast= 1.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-3.04998649D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88957 0.11043 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 -0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 0.00000 -0.00000 0.00000 0.00000 1.84804 R6 2.60039 0.00000 -0.00000 -0.00000 -0.00000 2.60039 R7 2.56015 -0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 -0.00000 -0.00000 0.00000 0.00000 2.49946 R9 2.55993 0.00000 0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 -0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 -0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 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0.00000 0.00000 0.00000 2.52553 R32 2.79148 -0.00000 0.00000 0.00000 0.00000 2.79148 R33 2.05060 -0.00000 -0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 -0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 0.00000 -0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 -0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 0.00000 -0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 0.00000 -0.00000 0.00000 0.00000 1.55395 A2 1.86584 -0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 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0.00000 0.00882 D92 -3.12035 -0.00000 0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 -0.00000 -0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 -0.00000 -0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 -0.00000 -0.00000 -0.00000 -0.00685 D96 3.13578 0.00000 -0.00000 0.00000 0.00000 3.13578 D97 -0.00478 0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 0.00000 -0.00000 0.00000 0.00000 3.12459 D100 -0.01075 0.00000 -0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 -0.00000 -0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 -0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 -0.00000 0.00000 0.00000 3.13403 D104 -0.00419 -0.00000 -0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 0.00000 0.00000 0.00000 0.00000 3.14148 D108 -0.00183 0.00000 0.00000 0.00000 0.00000 -0.00183 D109 0.00088 0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 -0.00000 -0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 -0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.153689D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702943 5.253398 7.300008 2 9 0 -1.095073 8.018809 3.886725 3 9 0 3.921173 9.708270 4.018125 4 8 0 3.114590 5.637893 4.848969 5 1 0 3.291213 5.419321 3.912274 6 7 0 5.238976 7.464278 0.932050 7 7 0 4.373424 6.037487 2.444542 8 7 0 4.968068 7.082778 3.068126 9 7 0 2.058809 7.509266 8.470582 10 7 0 -0.511805 9.399526 15.388638 11 6 0 4.559823 6.315753 1.166665 12 6 0 5.473098 7.920326 2.151322 13 6 0 4.956321 7.167484 4.518536 14 6 0 3.554957 6.926134 5.049146 15 6 0 2.442658 8.032171 4.944404 16 6 0 1.083266 7.559975 4.602679 17 6 0 0.139105 8.436406 4.210810 18 6 0 0.379475 9.856005 4.369511 19 6 0 1.668239 10.259581 4.336145 20 6 0 2.682329 9.397533 4.456984 21 6 0 3.103911 7.548818 6.300886 22 6 0 2.323053 6.880669 7.361976 23 6 0 1.047629 5.474314 8.868880 24 6 0 1.335584 6.724863 9.341063 25 6 0 0.939875 7.282831 10.648885 26 6 0 0.403914 6.470870 11.656265 27 6 0 0.026689 7.010266 12.875426 28 6 0 0.187834 8.381336 13.106324 29 6 0 0.728788 9.202126 12.110820 30 6 0 1.100439 8.651712 10.894244 31 6 0 -0.199084 8.944610 14.368604 32 1 0 4.192983 5.666461 0.385185 33 1 0 5.989630 8.831694 2.412201 34 1 0 0.852065 6.506225 4.686126 35 1 0 -0.453283 10.488437 4.671901 36 1 0 3.744924 8.323821 6.708300 37 1 0 0.485924 4.683627 9.344146 38 1 0 0.287584 5.404387 11.498626 39 1 0 -0.386061 6.374509 13.650284 40 1 0 0.854194 10.263569 12.291955 41 1 0 1.519857 9.281025 10.118576 42 1 0 5.344833 8.140538 4.805493 43 1 0 5.602130 6.386892 4.928593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208349 0.000000 3 F 5.961307 5.294739 0.000000 4 O 2.854501 4.931119 4.231885 0.000000 5 H 3.745247 5.098774 4.336259 0.977940 0.000000 6 N 7.611991 7.011260 4.036826 4.815698 4.105772 7 N 5.596590 5.992494 4.019371 2.743284 1.925500 8 N 5.649469 6.189340 2.981895 2.948640 2.508290 9 N 2.566286 5.587339 5.303620 4.211033 5.163803 10 N 9.355288 11.599164 12.207997 11.763726 12.728390 11 C 6.848961 6.502074 4.477485 4.013422 3.154573 12 C 6.916324 6.794276 3.014991 4.248454 3.757206 13 C 4.688793 6.143558 2.788823 2.416777 2.489220 14 C 3.360711 4.916089 2.989549 1.376066 1.905918 15 C 3.717207 3.692479 2.419361 2.488608 2.934676 16 C 3.602761 2.338435 3.607020 2.807372 3.151839 17 C 4.703220 1.342615 3.994847 4.134299 4.373524 18 C 5.614568 2.404717 3.562151 5.050070 5.326486 19 C 5.817866 3.585935 2.341109 4.869797 5.122678 20 C 5.120140 4.061384 1.350514 3.804654 4.061234 21 C 2.868782 4.866264 3.246867 2.399961 3.205512 22 C 1.742523 5.005628 4.661615 2.913113 3.869537 23 C 1.714526 5.990617 7.050778 4.523138 5.441014 24 C 2.542846 6.110008 6.627190 4.952300 5.916137 25 C 3.989467 7.099964 7.664063 6.408918 7.374509 26 C 4.706027 8.062806 9.010718 7.374341 8.331365 27 C 6.081258 9.114398 10.044800 8.708763 9.670900 28 C 6.767041 9.315486 9.914329 9.180212 10.145691 29 C 6.299630 8.506613 8.714311 8.433878 9.385723 30 C 4.982979 7.370629 7.506921 7.048778 7.999735 31 C 8.198036 10.560762 11.166562 10.608405 11.573447 32 H 7.361094 6.764455 5.441356 4.592288 3.648921 33 H 7.420954 7.282033 2.761502 4.940047 4.601735 34 H 3.020918 2.591968 4.485392 2.428896 2.780225 35 H 6.241947 2.669730 4.491319 6.024023 6.347773 36 H 3.734609 5.610694 3.030644 3.326957 4.057060 37 H 2.446277 6.588356 8.087921 5.294065 6.157607 38 H 4.433331 8.166271 9.363987 7.229414 8.159334 39 H 6.778409 9.926404 11.065473 9.500542 10.452921 40 H 7.123322 8.915519 8.841435 9.050100 9.981225 41 H 4.919311 6.875101 6.569958 6.601844 7.521213 42 H 5.274613 6.506253 2.259322 3.352478 3.524233 43 H 4.702348 6.971454 3.832247 2.599076 2.703597 6 7 8 9 10 6 N 0.000000 7 N 2.252230 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181989 6.620932 6.150789 0.000000 10 N 15.678316 14.237921 13.681789 7.618441 0.000000 11 C 1.354770 1.321040 2.090585 7.811962 15.410892 12 C 1.322655 2.200077 1.340549 7.194400 14.602522 13 C 3.609829 2.432718 1.452929 4.912337 12.370996 14 C 4.480625 2.871157 2.438414 3.779514 11.382500 15 C 4.923503 3.735764 3.286254 3.585345 10.939860 16 C 5.545503 4.219084 4.204077 3.989352 11.057356 17 C 6.140356 5.177255 5.143629 4.763456 11.238111 18 C 6.414923 5.851343 5.517208 5.014592 11.064534 19 C 5.670250 5.359315 4.752770 4.980999 11.298226 20 C 4.764355 4.266103 3.537177 4.479207 11.388747 21 C 5.778412 4.332110 3.760720 2.408606 9.954183 22 C 7.084289 5.394083 5.047188 1.301525 8.877408 23 C 9.193509 7.256046 7.183714 2.306981 7.768293 24 C 9.300253 7.567230 7.257602 1.376982 6.865845 25 C 10.626950 8.980612 8.586866 2.459327 5.390087 26 C 11.805654 10.039954 9.744848 3.737047 4.831788 27 C 13.039106 11.342123 10.982059 4.876593 3.509241 28 C 13.212417 11.691295 11.193851 5.074560 2.595220 29 C 12.178950 10.804409 10.209478 4.229192 3.510289 30 C 10.852778 9.431017 8.869512 2.845663 4.833025 31 C 14.570685 13.097421 12.564501 6.476492 1.159833 32 H 2.150652 2.100278 3.131275 8.562959 16.160892 33 H 2.150385 3.228120 2.128975 7.341945 14.525117 34 H 5.852857 4.200522 4.460025 4.096880 11.170277 35 H 7.452102 6.933194 6.600126 5.442063 10.772076 36 H 6.027941 4.878726 4.035733 2.571404 9.727546 37 H 10.054197 8.034309 8.076755 3.349824 7.731174 38 H 11.849555 9.953458 9.787607 4.091064 5.633148 39 H 13.949269 12.179283 11.880673 5.839039 3.491191 40 H 12.494390 11.279020 10.588693 4.862116 3.493132 41 H 10.075945 8.806485 8.150539 2.479008 5.649358 42 H 3.933458 3.307650 2.068636 4.962795 12.160930 43 H 4.155117 2.793262 2.085097 5.134251 12.484739 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481049 2.537229 0.000000 14 C 4.056598 3.614564 1.517768 0.000000 15 C 4.658304 4.122788 2.692127 1.572100 0.000000 16 C 5.043881 5.040797 3.893801 2.590433 1.479085 17 C 5.771199 5.741020 4.991035 3.827763 2.451106 18 C 6.345622 5.883215 5.310167 4.373755 2.813111 19 C 5.827576 4.972175 4.517279 3.896145 2.435377 20 C 4.883498 3.909810 3.185584 2.686996 1.469433 21 C 5.477258 4.792697 2.598771 1.469024 1.584591 22 C 6.610912 6.176940 3.886067 2.620846 2.680470 23 C 8.506918 8.407933 6.088530 4.794251 4.887766 24 C 8.796811 8.380962 6.046686 4.835977 4.718610 25 C 10.195674 9.652206 7.329824 6.190554 5.946509 26 C 11.283942 10.869291 8.494519 7.334191 7.186322 27 C 12.574845 12.062255 9.703793 8.585243 8.353580 28 C 12.881629 12.172042 9.897575 8.852866 8.474850 29 C 11.949164 11.105994 8.924941 7.939434 7.460809 30 C 10.585360 9.802743 7.597395 6.570194 6.130741 31 C 14.277580 13.508693 11.258784 10.247895 9.829898 32 H 1.080213 3.136533 4.463222 4.873026 5.426481 33 H 3.150503 1.079563 2.876451 4.063530 4.430835 34 H 5.115697 5.457001 4.160561 2.759299 2.219280 35 H 7.404675 6.933290 6.349493 5.375714 3.807095 36 H 5.950304 4.890342 2.756749 2.177707 2.211852 37 H 9.280716 9.331926 7.031394 5.735401 5.865090 38 H 11.217488 10.981420 8.580633 7.388316 7.382914 39 H 13.427806 12.997900 10.609367 9.477103 9.302786 40 H 12.372915 11.386725 9.318757 8.419672 7.841483 41 H 9.908125 8.997597 6.901941 5.948635 5.402153 42 H 4.145739 2.666378 1.086333 2.176649 2.907518 43 H 3.904301 3.175107 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382839 1.350888 0.000000 20 C 2.440256 2.729900 2.349677 1.336453 0.000000 21 C 2.639515 3.734475 4.059048 3.642746 2.644891 22 C 3.100363 4.137607 4.645962 4.582738 3.860397 23 C 4.748866 5.594374 6.315851 6.620395 6.126069 24 C 4.818025 5.538993 5.952691 6.136294 5.728098 25 C 6.054253 6.589445 6.809244 7.017282 6.771096 26 C 7.169431 7.705080 8.034707 8.338885 8.098529 27 C 8.358042 8.781918 8.976262 9.282891 9.144486 28 C 8.590018 8.895818 8.862464 9.090404 9.059042 29 C 7.693796 7.958908 7.776725 7.902301 7.901627 30 C 6.385607 6.755650 6.673998 6.776157 6.670603 31 C 9.946603 10.176120 10.057197 10.289134 10.331887 32 H 5.571624 6.224301 6.926036 6.563624 5.725602 33 H 5.521582 6.133505 6.029437 4.941137 3.929319 34 H 1.082038 2.111833 3.397737 3.856982 3.429582 35 H 3.307819 2.185031 1.088529 2.160084 3.326909 36 H 3.478725 4.387717 4.375359 3.699582 2.711160 37 H 5.577787 6.368263 7.177173 7.587437 7.136487 38 H 7.268683 7.894773 8.405333 8.762434 8.441844 39 H 9.242478 9.676305 9.941810 10.298889 10.152361 40 H 8.153947 8.315935 7.947111 7.997350 8.091901 41 H 5.794631 6.125484 5.889212 5.866524 5.780877 42 H 4.305710 5.247931 5.271402 4.269423 2.964864 43 H 4.680009 5.878806 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612279 2.217240 1.367388 0.000000 25 C 4.864041 3.588689 2.539835 1.475911 0.000000 26 C 6.093607 4.721435 3.029358 2.508522 1.400482 27 C 7.279005 5.973961 4.410655 3.779733 2.421918 28 C 7.450542 6.309413 5.210178 4.270646 2.794867 29 C 6.490760 5.521084 4.950598 3.765181 2.421881 30 C 5.131200 4.136218 3.768388 2.486044 1.399935 31 C 8.828708 7.727474 6.621496 5.706019 4.230254 32 H 6.302766 7.324381 9.050042 9.460058 10.887557 33 H 5.009493 6.461468 8.796823 8.608601 9.784783 34 H 2.960618 3.076391 4.312599 4.685086 6.013761 35 H 4.893729 5.287773 6.708860 6.258244 6.923955 36 H 1.085133 2.128779 4.479196 3.910630 4.947744 37 H 4.931998 3.482963 1.080081 2.211013 2.943515 38 H 6.288623 4.840910 2.738269 2.738072 2.162428 39 H 8.220253 6.865734 5.072242 4.653621 3.404636 40 H 6.951547 6.156806 5.889977 4.632703 3.404676 41 H 4.481576 3.742416 4.034326 2.678142 2.147181 42 H 2.758272 4.153797 6.487359 6.216881 7.367804 43 H 3.078045 4.113091 6.091153 6.147156 7.433779 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399684 0.000000 29 C 2.787817 2.425246 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918111 13.235178 13.610258 12.727612 11.354113 33 H 11.055607 12.180039 12.174889 11.039787 9.791917 34 H 6.984620 8.246207 8.651992 7.899947 6.573091 35 H 8.102900 8.923333 8.717247 7.641297 6.671219 36 H 6.251250 7.320119 7.320581 6.249457 4.962151 37 H 2.923501 4.253714 5.283549 5.303801 4.304200 38 H 1.084329 2.131312 3.384799 3.871985 3.401636 39 H 2.146964 1.083953 2.156989 3.407089 3.871833 40 H 3.871876 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145006 1.083332 42 H 8.610084 9.730570 9.775296 8.706471 7.439696 43 H 8.502357 9.727605 10.008381 9.124658 7.809202 31 32 33 34 35 31 C 0.000000 32 H 15.019072 0.000000 33 H 13.463599 4.165985 0.000000 34 H 10.039970 5.510448 6.080552 0.000000 35 H 9.822121 7.950797 7.025821 4.190722 0.000000 36 H 8.638335 6.873435 4.873716 3.970072 5.143679 37 H 6.623473 9.745318 9.774922 5.015283 7.510513 38 H 4.583317 11.782588 11.261566 6.924076 8.544040 39 H 2.675138 14.051043 13.152251 9.050216 9.876248 40 H 2.676101 13.192880 11.226420 8.483293 7.734681 41 H 4.596811 10.721454 8.920145 6.136527 5.917550 42 H 11.083079 5.194895 2.573191 4.782278 6.256886 43 H 11.371447 4.811161 3.529794 4.757746 7.318237 36 37 38 39 40 36 H 0.000000 37 H 5.551556 0.000000 38 H 6.589652 2.280486 0.000000 39 H 8.309993 4.707681 2.454499 0.000000 40 H 6.579981 6.321468 4.956013 4.302101 0.000000 41 H 4.182959 4.775440 4.295504 4.955130 2.476303 42 H 2.492785 7.493904 8.823849 10.686081 8.984443 43 H 3.219979 6.969489 8.507352 10.579531 9.580742 41 42 43 41 H 0.000000 42 H 6.645299 0.000000 43 H 7.209499 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251316 0.0642735 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1523670402 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1182412176 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000021 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1278 226. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 3.52D-15 for 1955 1832. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 4 cycles NFock= 4 Conv=0.36D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001628 -0.000000335 0.000000098 2 9 -0.000000182 -0.000002610 -0.000000209 3 9 -0.000001375 0.000001093 -0.000000033 4 8 0.000001554 0.000000540 0.000000239 5 1 0.000001737 0.000000666 0.000000173 6 7 0.000000407 0.000001927 0.000000144 7 7 0.000001434 0.000001256 0.000000213 8 7 0.000000610 0.000001822 0.000000140 9 7 0.000000028 -0.000000040 0.000000039 10 7 -0.000001736 -0.000001402 -0.000000220 11 6 0.000001231 0.000001375 0.000000305 12 6 -0.000000047 0.000002083 0.000000153 13 6 0.000000339 0.000001876 0.000000135 14 6 0.000000615 0.000000987 0.000000054 15 6 -0.000000276 -0.000000014 -0.000000007 16 6 0.000000098 -0.000000925 -0.000000062 17 6 -0.000000407 -0.000001706 -0.000000176 18 6 -0.000001497 -0.000001401 -0.000000247 19 6 -0.000001880 -0.000000598 -0.000000197 20 6 -0.000001186 0.000000268 -0.000000086 21 6 0.000000048 0.000000642 0.000000125 22 6 0.000000503 0.000000182 0.000000075 23 6 0.000001444 -0.000000679 0.000000040 24 6 0.000000538 -0.000000384 -0.000000010 25 6 0.000000004 -0.000000644 -0.000000043 26 6 0.000000550 -0.000000959 -0.000000018 27 6 0.000000103 -0.000001033 -0.000000040 28 6 -0.000000885 -0.000001046 -0.000000143 29 6 -0.000001478 -0.000000779 -0.000000076 30 6 -0.000001000 -0.000000532 -0.000000112 31 6 -0.000001396 -0.000001308 -0.000000371 32 1 0.000001792 0.000001051 0.000000224 33 1 -0.000000682 0.000002539 0.000000122 34 1 0.000000921 -0.000001125 -0.000000027 35 1 -0.000002009 -0.000002067 -0.000000311 36 1 -0.000000530 0.000001163 0.000000023 37 1 0.000001994 -0.000001080 0.000000109 38 1 0.000001353 -0.000001095 0.000000034 39 1 0.000000535 -0.000001424 -0.000000068 40 1 -0.000002222 -0.000000624 -0.000000240 41 1 -0.000001387 -0.000000262 -0.000000158 42 1 -0.000000303 0.000002213 0.000000140 43 1 0.000001015 0.000002386 0.000000268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002610 RMS 0.000001009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000055 Search for a local minimum. Step number 242 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= -3.46D-11 DEPred=-8.15D-12 R= 4.24D+00 Trust test= 4.24D+00 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-6.53370701D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846755D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004664 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 -0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 -0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 -0.00000 0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 -0.00000 0.00000 -0.00000 -0.00000 2.97084 R22 2.77605 -0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79507 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 0.00000 0.00000 0.00000 0.00000 2.99444 R26 2.54457 -0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79148 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 -0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 -0.00000 0.00000 -0.00000 -0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 -0.00000 0.00000 -0.00000 -0.00000 2.64383 R44 2.71249 -0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 0.00000 0.00000 0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 -0.00000 0.00000 -0.00000 -0.00000 1.86583 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 -0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 -0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94977 0.00000 0.00000 0.00000 0.00000 1.94977 A9 2.00075 0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 -0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 -0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 -0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 -0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 -0.00000 0.00000 -0.00000 -0.00000 1.90511 A18 1.96091 -0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 0.00000 0.00000 0.00000 0.00000 1.87636 A20 1.90636 0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00703 -0.00000 0.00000 -0.00000 -0.00000 2.00703 A23 2.00702 0.00000 0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 -0.00000 0.00000 0.00000 0.00000 2.11542 A25 2.11061 -0.00000 0.00000 0.00000 0.00000 2.11061 A26 2.02757 0.00000 0.00000 0.00000 0.00000 2.02757 A27 2.16568 -0.00000 0.00000 0.00000 0.00000 2.16568 A28 1.94971 0.00000 0.00000 -0.00000 -0.00000 1.94970 A29 2.07594 0.00000 0.00000 0.00000 0.00000 2.07594 A30 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09361 A31 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09889 A32 2.08227 -0.00000 0.00000 0.00000 0.00000 2.08227 A33 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A34 2.10872 -0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A36 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A37 2.03576 -0.00000 0.00000 -0.00000 -0.00000 2.03575 A38 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 A39 2.16897 0.00000 0.00000 0.00000 0.00000 2.16898 A40 2.12817 0.00000 0.00000 0.00000 0.00000 2.12818 A41 2.06145 -0.00000 0.00000 0.00000 0.00000 2.06145 A42 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A43 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A44 2.19278 0.00000 0.00000 0.00000 0.00000 2.19279 A45 2.02782 -0.00000 0.00000 -0.00000 -0.00000 2.02782 A46 2.13210 -0.00000 0.00000 0.00000 0.00000 2.13211 A47 1.92843 0.00000 0.00000 -0.00000 -0.00000 1.92843 A48 1.94509 -0.00000 0.00000 -0.00000 -0.00000 1.94508 A49 1.99223 0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19564 0.00000 0.00000 0.00000 0.00000 2.19564 A51 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A52 1.93193 0.00000 0.00000 0.00000 0.00000 1.93193 A53 2.10261 -0.00000 0.00000 -0.00000 -0.00000 2.10260 A54 2.24859 -0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99686 -0.00000 0.00000 -0.00000 -0.00000 1.99686 A56 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A57 2.20841 0.00000 0.00000 0.00000 0.00000 2.20841 A58 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A59 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 -0.00000 0.00000 -0.00000 -0.00000 2.07686 A61 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A62 2.10217 0.00000 0.00000 0.00000 0.00000 2.10217 A63 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A67 2.09649 0.00000 0.00000 -0.00000 -0.00000 2.09649 A68 2.09259 -0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A70 2.08892 0.00000 0.00000 0.00000 0.00000 2.08892 A71 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A72 2.09956 -0.00000 0.00000 -0.00000 -0.00000 2.09956 A73 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A74 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A75 2.09622 0.00000 0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A77 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D2 3.13355 0.00000 0.00000 0.00001 0.00001 3.13355 D3 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D4 3.12251 0.00000 0.00000 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-0.00001 -2.58420 D41 2.44759 0.00000 0.00000 -0.00001 -0.00001 2.44759 D42 -0.10265 0.00000 0.00000 -0.00001 -0.00001 -0.10266 D43 0.07933 -0.00000 0.00000 0.00000 0.00000 0.07933 D44 2.67346 -0.00000 0.00000 0.00000 0.00000 2.67346 D45 -2.39486 -0.00000 0.00000 0.00001 0.00001 -2.39485 D46 0.19927 -0.00000 0.00000 0.00000 0.00000 0.19927 D47 -2.89189 0.00000 0.00000 -0.00001 -0.00001 -2.89190 D48 0.26652 0.00000 0.00000 -0.00001 -0.00001 0.26651 D49 -0.27040 -0.00000 0.00000 -0.00000 -0.00000 -0.27040 D50 2.88801 -0.00000 0.00000 -0.00001 -0.00001 2.88800 D51 2.28729 -0.00000 0.00000 -0.00001 -0.00001 2.28728 D52 -0.83748 -0.00000 0.00000 -0.00001 -0.00001 -0.83749 D53 0.05086 0.00000 0.00000 0.00001 0.00001 0.05087 D54 3.08344 0.00000 0.00000 0.00001 0.00001 3.08345 D55 -2.52204 -0.00000 0.00000 0.00000 0.00000 -2.52204 D56 0.51054 0.00000 0.00000 0.00000 0.00000 0.51054 D57 1.21009 -0.00000 0.00000 0.00000 0.00000 1.21009 D58 -2.04051 -0.00000 0.00000 0.00001 0.00001 -2.04051 D59 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0.00000 0.00000 0.00000 -0.00685 D96 3.13578 -0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 0.00000 0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.678804D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702879 5.253425 7.299985 2 9 0 -1.095077 8.018766 3.886652 3 9 0 3.921147 9.708282 4.018120 4 8 0 3.114596 5.637899 4.848977 5 1 0 3.291236 5.419320 3.912287 6 7 0 5.239005 7.464274 0.932071 7 7 0 4.373471 6.037477 2.444566 8 7 0 4.968084 7.082787 3.068148 9 7 0 2.058792 7.509274 8.470582 10 7 0 -0.511712 9.399504 15.388685 11 6 0 4.559877 6.315735 1.166689 12 6 0 5.473104 7.920338 2.151341 13 6 0 4.956316 7.167507 4.518557 14 6 0 3.554947 6.926146 5.049150 15 6 0 2.442638 8.032169 4.944384 16 6 0 1.083256 7.559957 4.602638 17 6 0 0.139091 8.436378 4.210756 18 6 0 0.379443 9.855980 4.369462 19 6 0 1.668202 10.259569 4.336112 20 6 0 2.682301 9.397533 4.456965 21 6 0 3.103878 7.548834 6.300880 22 6 0 2.323018 6.880683 7.361967 23 6 0 1.047576 5.474336 8.868863 24 6 0 1.335558 6.724874 9.341058 25 6 0 0.939870 7.282835 10.648890 26 6 0 0.403877 6.470878 11.656257 27 6 0 0.026676 7.010267 12.875427 28 6 0 0.187877 8.381326 13.106350 29 6 0 0.728862 9.202113 12.110860 30 6 0 1.100488 8.651706 10.894273 31 6 0 -0.199015 8.944594 14.368641 32 1 0 4.193062 5.666428 0.385211 33 1 0 5.989613 8.831721 2.412217 34 1 0 0.852067 6.506204 4.686078 35 1 0 -0.453326 10.488402 4.671843 36 1 0 3.744876 8.323848 6.708296 37 1 0 0.485861 4.683653 9.344123 38 1 0 0.287504 5.404403 11.498598 39 1 0 -0.386098 6.374513 13.650274 40 1 0 0.854311 10.263547 12.292013 41 1 0 1.519930 9.281016 10.118615 42 1 0 5.344813 8.140568 4.805509 43 1 0 5.602129 6.386926 4.928630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208312 0.000000 3 F 5.961301 5.294738 0.000000 4 O 2.854507 4.931120 4.231887 0.000000 5 H 3.745250 5.098776 4.336264 0.977940 0.000000 6 N 7.611989 7.011248 4.036833 4.815695 4.105768 7 N 5.596597 5.992506 4.019388 2.743286 1.925501 8 N 5.649476 6.189340 2.981904 2.948639 2.508289 9 N 2.566286 5.587387 5.303623 4.211031 5.163804 10 N 9.355290 11.599290 12.208002 11.763725 12.728393 11 C 6.848961 6.502078 4.477501 4.013421 3.154572 12 C 6.916326 6.794262 3.014993 4.248450 3.757203 13 C 4.688807 6.143558 2.788826 2.416777 2.489219 14 C 3.360717 4.916090 2.989549 1.376067 1.905918 15 C 3.717193 3.692479 2.419361 2.488606 2.934675 16 C 3.602736 2.338435 3.607019 2.807371 3.151839 17 C 4.703186 1.342615 3.994846 4.134300 4.373527 18 C 5.614531 2.404718 3.562151 5.050070 5.326490 19 C 5.817837 3.585934 2.341110 4.869796 5.122682 20 C 5.120124 4.061383 1.350514 3.804655 4.061238 21 C 2.868783 4.866267 3.246865 2.399960 3.205512 22 C 1.742523 5.005639 4.661614 2.913113 3.869537 23 C 1.714526 5.990619 7.050774 4.523141 5.441018 24 C 2.542846 6.110049 6.627191 4.952301 5.916139 25 C 3.989467 7.100033 7.664066 6.408919 7.374512 26 C 4.706027 8.062852 9.010721 7.374341 8.331367 27 C 6.081259 9.114466 10.044804 8.708763 9.670902 28 C 6.767043 9.315592 9.914335 9.180211 10.145694 29 C 6.299632 8.506742 8.714317 8.433877 9.385727 30 C 4.982980 7.370745 7.506927 7.048778 7.999739 31 C 8.198037 10.560880 11.166567 10.608404 11.573449 32 H 7.361093 6.764465 5.441374 4.592288 3.648921 33 H 7.420955 7.282010 2.761492 4.940042 4.601731 34 H 3.020901 2.591968 4.485390 2.428894 2.780218 35 H 6.241902 2.669732 4.491320 6.024021 6.347776 36 H 3.734615 5.610694 3.030639 3.326957 4.057060 37 H 2.446277 6.588349 8.087917 5.294069 6.157611 38 H 4.433332 8.166282 9.363989 7.229415 8.159335 39 H 6.778409 9.926457 11.065476 9.500542 10.452922 40 H 7.123324 8.915675 8.841443 9.050099 9.981230 41 H 4.919312 6.875239 6.569965 6.601844 7.521218 42 H 5.274627 6.506252 2.259322 3.352478 3.524232 43 H 4.702373 6.971455 3.832249 2.599078 2.703598 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181988 6.620935 6.150786 0.000000 10 N 15.678315 14.237923 13.681776 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811966 15.410899 12 C 1.322655 2.200078 1.340549 7.194394 14.602508 13 C 3.609829 2.432717 1.452929 4.912327 12.370967 14 C 4.480622 2.871162 2.438414 3.779512 11.382496 15 C 4.923498 3.735773 3.286255 3.585363 10.939891 16 C 5.545491 4.219092 4.204074 3.989390 11.057426 17 C 6.140349 5.177270 5.143630 4.763496 11.238205 18 C 6.414925 5.851363 5.517214 5.014621 11.064619 19 C 5.670256 5.359336 4.752778 4.981016 11.298279 20 C 4.764358 4.266120 3.537184 4.479220 11.388776 21 C 5.778410 4.332115 3.760721 2.408605 9.954179 22 C 7.084287 5.394088 5.047188 1.301525 8.877407 23 C 9.193509 7.256052 7.183717 2.306980 7.768295 24 C 9.300252 7.567234 7.257600 1.376982 6.865846 25 C 10.626950 8.980616 8.586861 2.459327 5.390087 26 C 11.805653 10.039957 9.744846 3.737049 4.831788 27 C 13.039105 11.342126 10.982054 4.876594 3.509242 28 C 13.212416 11.691298 11.193842 5.074559 2.595220 29 C 12.178949 10.804412 10.209466 4.229189 3.510288 30 C 10.852778 9.431021 8.869501 2.845660 4.833025 31 C 14.570683 13.097424 12.564489 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562967 16.160909 33 H 2.150385 3.228120 2.128975 7.341934 14.525093 34 H 5.852837 4.200520 4.460016 4.096926 11.170357 35 H 7.452106 6.933215 6.600132 5.442092 10.772178 36 H 6.027940 4.878731 4.035734 2.571393 9.727524 37 H 10.054196 8.034316 8.076759 3.349824 7.731179 38 H 11.849555 9.953462 9.787610 4.091067 5.633148 39 H 13.949268 12.179285 11.880670 5.839040 3.491191 40 H 12.494389 11.279024 10.588676 4.862112 3.493131 41 H 10.075945 8.806490 8.150526 2.479003 5.649358 42 H 3.933458 3.307650 2.068635 4.962783 12.160897 43 H 4.155119 2.793257 2.085096 5.134231 12.484688 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056598 3.614559 1.517768 0.000000 15 C 4.658307 4.122781 2.692127 1.572099 0.000000 16 C 5.043880 5.040784 3.893800 2.590434 1.479085 17 C 5.771206 5.741009 4.991035 3.827764 2.451106 18 C 6.345638 5.883210 5.310168 4.373754 2.813111 19 C 5.827594 4.972173 4.517281 3.896143 2.435376 20 C 4.883512 3.909807 3.185585 2.686996 1.469433 21 C 5.477261 4.792694 2.598772 1.469024 1.584592 22 C 6.610914 6.176937 3.886066 2.620847 2.680473 23 C 8.506920 8.407932 6.088534 4.794254 4.887764 24 C 8.796815 8.380958 6.046680 4.835978 4.718622 25 C 10.195679 9.652200 7.329811 6.190553 5.946529 26 C 11.283946 10.869287 8.494513 7.334192 7.186335 27 C 12.574850 12.062248 9.703781 8.585243 8.353598 28 C 12.881636 12.172031 9.897553 8.852863 8.474877 29 C 11.949173 11.105980 8.924912 7.939429 7.460843 30 C 10.585369 9.802731 7.597369 6.570190 6.130773 31 C 14.277587 13.508680 11.258758 10.247891 9.829927 32 H 1.080213 3.136532 4.463221 4.873029 5.426488 33 H 3.150503 1.079563 2.876452 4.063523 4.430822 34 H 5.115685 5.456982 4.160558 2.759299 2.219280 35 H 7.404692 6.933286 6.349494 5.375712 3.807094 36 H 5.950307 4.890340 2.756750 2.177707 2.211851 37 H 9.280718 9.331926 7.031400 5.735404 5.865086 38 H 11.217489 10.981421 8.580637 7.388321 7.382919 39 H 13.427808 12.997896 10.609359 9.477103 9.302801 40 H 12.372925 11.386708 9.318720 8.419665 7.841523 41 H 9.908136 8.997582 6.901907 5.948629 5.402192 42 H 4.145739 2.666377 1.086333 2.176649 2.907517 43 H 3.904299 3.175111 1.092950 2.120433 3.562226 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775086 2.382838 1.350888 0.000000 20 C 2.440256 2.729899 2.349678 1.336453 0.000000 21 C 2.639519 3.734475 4.059044 3.642740 2.644889 22 C 3.100374 4.137614 4.645961 4.582734 3.860396 23 C 4.748869 5.594372 6.315838 6.620382 6.126063 24 C 4.818054 5.539023 5.952709 6.136302 5.728105 25 C 6.054297 6.589497 6.809285 7.017305 6.771111 26 C 7.169462 7.705114 8.034730 8.338897 8.098538 27 C 8.358084 8.781968 8.976300 9.282913 9.144501 28 C 8.590079 8.895898 8.862534 9.090447 9.059067 29 C 7.693872 7.959009 7.776817 7.902359 7.901660 30 C 6.385678 6.755742 6.674080 6.776208 6.670632 31 C 9.946670 10.176208 10.057276 10.289183 10.331914 32 H 5.571628 6.224315 6.926059 6.563648 5.725620 33 H 5.521563 6.133485 6.029421 4.941124 3.929306 34 H 1.082038 2.111833 3.397737 3.856981 3.429582 35 H 3.307818 2.185031 1.088529 2.160084 3.326909 36 H 3.478727 4.387716 4.375353 3.699573 2.711154 37 H 5.577785 6.368253 7.177154 7.587420 7.136479 38 H 7.268694 7.894780 8.405330 8.762430 8.441845 39 H 9.242511 9.676343 9.941838 10.298904 10.152372 40 H 8.154036 8.316057 7.947228 7.997424 8.091941 41 H 5.794716 6.125596 5.889317 5.866592 5.780914 42 H 4.305709 5.247930 5.271401 4.269422 2.964863 43 H 4.680009 5.878807 6.294716 5.551956 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539836 1.475911 0.000000 26 C 6.093607 4.721436 3.029358 2.508522 1.400482 27 C 7.279004 5.973962 4.410656 3.779733 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490755 5.521082 4.950600 3.765181 2.421881 30 C 5.131195 4.136216 3.768390 2.486044 1.399935 31 C 8.828704 7.727474 6.621498 5.706019 4.230254 32 H 6.302770 7.324385 9.050046 9.460066 10.887568 33 H 5.009487 6.461462 8.796819 8.608593 9.784770 34 H 2.960627 3.076412 4.312616 4.685127 6.013816 35 H 4.893722 5.287768 6.708840 6.258260 6.923998 36 H 1.085133 2.128777 4.479196 3.910623 4.947732 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288627 4.840913 2.738268 2.738073 2.162428 39 H 8.220253 6.865736 5.072242 4.653622 3.404636 40 H 6.951539 6.156803 5.889979 4.632703 3.404676 41 H 4.481568 3.742413 4.034329 2.678142 2.147181 42 H 2.758273 4.153797 6.487363 6.216874 7.367789 43 H 3.078045 4.113089 6.091159 6.147143 7.433753 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918118 13.235188 13.610274 12.727631 11.354131 33 H 11.055599 12.180028 12.174870 11.039763 9.791896 34 H 6.984662 8.246259 8.652063 7.900031 6.573171 35 H 8.102921 8.923375 8.717328 7.641406 6.671314 36 H 6.251246 7.320110 7.320563 6.249431 4.962125 37 H 2.923501 4.253716 5.283553 5.303806 4.304204 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392165 3.871191 3.392693 2.145007 1.083332 42 H 8.610078 9.730557 9.775270 8.706436 7.439664 43 H 8.502343 9.727581 10.008340 9.124606 7.809155 31 32 33 34 35 31 C 0.000000 32 H 15.019089 0.000000 33 H 13.463577 4.165985 0.000000 34 H 10.040046 5.510438 6.080530 0.000000 35 H 9.822215 7.950822 7.025807 4.190723 0.000000 36 H 8.638315 6.873439 4.873712 3.970080 5.143669 37 H 6.623477 9.745322 9.774920 5.015295 7.510485 38 H 4.583317 11.782590 11.261566 6.924098 8.544031 39 H 2.675138 14.051050 13.152243 9.050260 9.876276 40 H 2.676101 13.192904 11.226389 8.483388 7.734822 41 H 4.596811 10.721476 8.920118 6.136618 5.917673 42 H 11.083048 5.194895 2.573190 4.782277 6.256884 43 H 11.371400 4.811158 3.529801 4.757746 7.318236 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589657 2.280480 0.000000 39 H 8.309989 4.707681 2.454499 0.000000 40 H 6.579947 6.321474 4.956013 4.302101 0.000000 41 H 4.182921 4.775446 4.295504 4.955130 2.476303 42 H 2.492787 7.493910 8.823855 10.686073 8.984397 43 H 3.219979 6.969499 8.507355 10.579514 9.580678 41 42 43 41 H 0.000000 42 H 6.645257 0.000000 43 H 7.209442 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251297 0.0642732 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1511545406 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1170287470 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000021 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2425 2013. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2359 1842. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001735 -0.000000251 0.000000156 2 9 -0.000000158 -0.000002575 -0.000000231 3 9 -0.000001361 0.000001174 -0.000000055 4 8 0.000001604 0.000000626 0.000000107 5 1 0.000001767 0.000000542 0.000000225 6 7 0.000000472 0.000001787 0.000000282 7 7 0.000001298 0.000001382 0.000000153 8 7 0.000000626 0.000001845 0.000000277 9 7 -0.000000031 0.000000043 -0.000000122 10 7 -0.000001817 -0.000001401 -0.000000241 11 6 0.000001246 0.000001293 0.000000106 12 6 -0.000000066 0.000002264 0.000000079 13 6 0.000000570 0.000001939 0.000000218 14 6 0.000000357 0.000000595 0.000000228 15 6 -0.000000157 0.000000371 -0.000000017 16 6 0.000000178 -0.000000940 -0.000000031 17 6 -0.000000471 -0.000001725 -0.000000100 18 6 -0.000001575 -0.000001516 -0.000000219 19 6 -0.000001758 -0.000000393 -0.000000221 20 6 -0.000001342 -0.000000026 -0.000000104 21 6 0.000000189 0.000000665 -0.000000078 22 6 0.000000494 0.000000195 0.000000063 23 6 0.000001418 -0.000000761 0.000000122 24 6 0.000000490 -0.000000504 0.000000031 25 6 0.000000050 -0.000000690 -0.000000027 26 6 0.000000548 -0.000001028 -0.000000010 27 6 0.000000106 -0.000001255 -0.000000076 28 6 -0.000000946 -0.000001026 -0.000000127 29 6 -0.000001421 -0.000000661 -0.000000245 30 6 -0.000000975 -0.000000453 -0.000000108 31 6 -0.000001309 -0.000001245 -0.000000219 32 1 0.000001724 0.000001061 0.000000247 33 1 -0.000000682 0.000002484 0.000000137 34 1 0.000000912 -0.000001058 0.000000032 35 1 -0.000002029 -0.000002075 -0.000000377 36 1 -0.000000549 0.000001119 0.000000061 37 1 0.000001991 -0.000001054 0.000000114 38 1 0.000001356 -0.000001052 0.000000039 39 1 0.000000531 -0.000001430 -0.000000065 40 1 -0.000002250 -0.000000613 -0.000000250 41 1 -0.000001426 -0.000000267 -0.000000134 42 1 -0.000000286 0.000002194 0.000000117 43 1 0.000000953 0.000002418 0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002575 RMS 0.000001011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000038 Search for a local minimum. Step number 243 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= -2.14D-11 DEPred=-2.68D-11 R= 7.98D-01 Trust test= 7.98D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-1.65552250D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846794D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 0.00000 -0.00000 -0.00000 3.23998 R3 2.53717 0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 0.00000 0.00000 -0.00000 -0.00000 2.60039 R7 2.56014 0.00000 0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 -0.00000 0.00000 -0.00000 -0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 0.00000 -0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 -0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 0.00000 -0.00000 -0.00000 2.06538 R21 2.97084 0.00000 0.00000 0.00000 0.00000 2.97084 R22 2.77605 -0.00000 0.00000 -0.00000 -0.00000 2.77605 R23 2.79507 -0.00000 0.00000 -0.00000 -0.00000 2.79506 R24 2.77683 -0.00000 0.00000 -0.00000 -0.00000 2.77683 R25 2.99444 0.00000 0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 -0.00000 0.00000 0.00000 0.00000 2.54457 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 0.00000 -0.00000 -0.00000 2.73731 R29 2.55281 0.00000 0.00000 0.00000 0.00000 2.55281 R30 2.05702 -0.00000 0.00000 0.00000 0.00000 2.05702 R31 2.52553 0.00000 0.00000 0.00000 0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 -0.00000 0.00000 0.00000 0.00000 2.58399 R35 2.04106 -0.00000 0.00000 -0.00000 -0.00000 2.04106 R36 2.78907 0.00000 0.00000 0.00000 0.00000 2.78907 R37 2.64653 0.00000 0.00000 0.00000 0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 -0.00000 0.00000 -0.00000 -0.00000 2.61821 R40 2.04908 -0.00000 0.00000 -0.00000 -0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 -0.00000 0.00000 -0.00000 -0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 -0.00000 -0.00000 2.71249 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 0.00000 -0.00000 -0.00000 2.04859 R47 2.04720 -0.00000 0.00000 -0.00000 -0.00000 2.04720 A1 1.55395 0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86583 A3 1.79405 0.00000 0.00000 0.00000 0.00000 1.79405 A4 1.79344 0.00000 0.00000 0.00000 0.00000 1.79344 A5 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94977 -0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 -0.00000 0.00000 -0.00000 -0.00000 2.00075 A10 2.15859 0.00000 0.00000 0.00000 0.00000 2.15859 A11 2.12384 0.00000 0.00000 -0.00000 -0.00000 2.12384 A12 1.92659 -0.00000 0.00000 -0.00000 -0.00000 1.92659 A13 2.21247 0.00000 0.00000 0.00000 0.00000 2.21247 A14 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 -0.00000 0.00000 -0.00000 -0.00000 1.92537 A16 1.88917 -0.00000 0.00000 0.00000 0.00000 1.88917 A17 1.90511 0.00000 0.00000 0.00000 0.00000 1.90511 A18 1.96091 0.00000 0.00000 0.00000 0.00000 1.96091 A19 1.87636 -0.00000 0.00000 -0.00000 -0.00000 1.87636 A20 1.90636 -0.00000 0.00000 0.00000 0.00000 1.90636 A21 1.97522 -0.00000 0.00000 -0.00000 -0.00000 1.97522 A22 2.00703 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 -0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 -0.00000 0.00000 0.00000 0.00000 2.11061 A26 2.02757 -0.00000 0.00000 -0.00000 -0.00000 2.02757 A27 2.16568 0.00000 0.00000 -0.00000 -0.00000 2.16568 A28 1.94970 -0.00000 0.00000 0.00000 0.00000 1.94971 A29 2.07594 -0.00000 0.00000 0.00000 0.00000 2.07594 A30 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A31 2.09889 0.00000 0.00000 0.00000 0.00000 2.09889 A32 2.08227 -0.00000 0.00000 0.00000 0.00000 2.08227 A33 2.10190 -0.00000 0.00000 -0.00000 -0.00000 2.10190 A34 2.10872 0.00000 0.00000 -0.00000 -0.00000 2.10872 A35 2.07580 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A36 2.08248 0.00000 0.00000 0.00000 0.00000 2.08248 A37 2.03575 -0.00000 0.00000 0.00000 0.00000 2.03576 A38 2.06335 -0.00000 0.00000 -0.00000 -0.00000 2.06335 A39 2.16898 0.00000 0.00000 -0.00000 -0.00000 2.16897 A40 2.12818 -0.00000 0.00000 -0.00000 -0.00000 2.12817 A41 2.06145 0.00000 0.00000 -0.00000 -0.00000 2.06145 A42 2.11561 -0.00000 0.00000 -0.00000 -0.00000 2.11561 A43 2.10084 0.00000 0.00000 0.00000 0.00000 2.10084 A44 2.19279 -0.00000 0.00000 -0.00000 -0.00000 2.19278 A45 2.02782 0.00000 0.00000 0.00000 0.00000 2.02782 A46 2.13211 0.00000 0.00000 0.00000 0.00000 2.13211 A47 1.92843 -0.00000 0.00000 -0.00000 -0.00000 1.92843 A48 1.94508 0.00000 0.00000 0.00000 0.00000 1.94508 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19564 -0.00000 0.00000 -0.00000 -0.00000 2.19564 A51 2.09522 0.00000 0.00000 0.00000 0.00000 2.09522 A52 1.93193 -0.00000 0.00000 -0.00000 -0.00000 1.93193 A53 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A54 2.24859 0.00000 0.00000 0.00000 0.00000 2.24859 A55 1.99686 0.00000 0.00000 0.00000 0.00000 1.99686 A56 2.07788 0.00000 0.00000 0.00000 0.00000 2.07788 A57 2.20841 -0.00000 0.00000 -0.00000 -0.00000 2.20841 A58 2.11860 -0.00000 0.00000 -0.00000 -0.00000 2.11860 A59 2.08773 0.00000 0.00000 0.00000 0.00000 2.08773 A60 2.07686 0.00000 0.00000 0.00000 0.00000 2.07686 A61 2.10765 -0.00000 0.00000 0.00000 0.00000 2.10765 A62 2.10217 -0.00000 0.00000 0.00000 0.00000 2.10217 A63 2.07330 0.00000 0.00000 -0.00000 -0.00000 2.07330 A64 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A65 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A67 2.09649 0.00000 0.00000 0.00000 0.00000 2.09649 A68 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A69 2.09410 -0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.08892 -0.00000 0.00000 -0.00000 -0.00000 2.08892 A71 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A72 2.09956 0.00000 0.00000 -0.00000 -0.00000 2.09956 A73 2.10759 -0.00000 0.00000 -0.00000 -0.00000 2.10759 A74 2.07937 0.00000 0.00000 0.00000 0.00000 2.07937 A75 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A76 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A77 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D2 3.13355 -0.00000 0.00000 -0.00000 -0.00000 3.13355 D3 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D4 3.12251 0.00000 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0.00000 -0.00000 -0.00000 2.44758 D42 -0.10266 0.00000 0.00000 0.00000 0.00000 -0.10266 D43 0.07933 -0.00000 0.00000 0.00000 0.00000 0.07933 D44 2.67346 -0.00000 0.00000 0.00000 0.00000 2.67346 D45 -2.39485 0.00000 0.00000 0.00000 0.00000 -2.39485 D46 0.19927 -0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89190 -0.00000 0.00000 0.00001 0.00001 -2.89189 D48 0.26651 -0.00000 0.00000 0.00001 0.00001 0.26652 D49 -0.27040 0.00000 0.00000 0.00001 0.00001 -0.27040 D50 2.88800 0.00000 0.00000 0.00001 0.00001 2.88801 D51 2.28728 0.00000 0.00000 0.00001 0.00001 2.28729 D52 -0.83749 0.00000 0.00000 0.00001 0.00001 -0.83748 D53 0.05087 -0.00000 0.00000 -0.00001 -0.00001 0.05085 D54 3.08345 -0.00000 0.00000 -0.00001 -0.00001 3.08344 D55 -2.52204 -0.00000 0.00000 -0.00001 -0.00001 -2.52205 D56 0.51054 -0.00000 0.00000 -0.00001 -0.00001 0.51054 D57 1.21009 -0.00000 0.00000 -0.00001 -0.00001 1.21008 D58 -2.04051 -0.00000 0.00000 -0.00001 -0.00001 -2.04052 D59 -0.22674 0.00000 0.00000 -0.00000 -0.00000 -0.22674 D60 -2.56738 0.00000 0.00000 -0.00000 -0.00000 -2.56738 D61 2.28238 0.00000 0.00000 0.00000 0.00000 2.28238 D62 -0.05827 0.00000 0.00000 0.00000 0.00000 -0.05827 D63 3.13135 -0.00000 0.00000 -0.00000 -0.00000 3.13135 D64 -0.20465 -0.00000 0.00000 -0.00000 -0.00000 -0.20466 D65 -0.02725 -0.00000 0.00000 -0.00000 -0.00000 -0.02725 D66 2.91993 0.00000 0.00000 -0.00000 -0.00000 2.91993 D67 -2.84012 0.00000 0.00000 -0.00000 -0.00000 -2.84012 D68 0.47926 -0.00000 0.00000 -0.00000 -0.00000 0.47926 D69 0.49219 -0.00000 0.00000 -0.00000 -0.00000 0.49219 D70 -2.47161 -0.00000 0.00000 -0.00000 -0.00000 -2.47161 D71 -0.25770 0.00000 0.00000 0.00000 0.00000 -0.25770 D72 2.69418 0.00000 0.00000 0.00000 0.00000 2.69418 D73 2.77575 0.00000 0.00000 0.00000 0.00000 2.77576 D74 -0.25340 -0.00000 0.00000 0.00000 0.00000 -0.25339 D75 -0.06646 -0.00000 0.00000 0.00000 0.00000 -0.06646 D76 3.05893 -0.00000 0.00000 0.00000 0.00000 3.05893 D77 1.26685 0.00000 0.00000 0.00000 0.00000 1.26686 D78 -1.89094 -0.00000 0.00000 0.00000 0.00000 -1.89094 D79 -2.68232 0.00000 0.00000 0.00000 0.00000 -2.68232 D80 0.44307 -0.00000 0.00000 0.00000 0.00000 0.44308 D81 0.00812 0.00000 0.00000 0.00000 0.00000 0.00812 D82 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D83 -3.12163 0.00000 0.00000 -0.00000 -0.00000 -3.12163 D84 0.00998 0.00000 0.00000 0.00000 0.00000 0.00999 D85 -2.95342 -0.00000 0.00000 -0.00000 -0.00000 -2.95342 D86 0.18858 -0.00000 0.00000 -0.00000 -0.00000 0.18858 D87 0.19857 -0.00000 0.00000 -0.00000 -0.00000 0.19857 D88 -2.94262 -0.00000 0.00000 -0.00000 -0.00000 -2.94262 D89 -3.13238 -0.00000 0.00000 -0.00000 -0.00000 -3.13238 D90 0.02164 -0.00000 0.00000 -0.00000 -0.00000 0.02164 D91 0.00882 -0.00000 0.00000 -0.00000 -0.00000 0.00882 D92 -3.12035 -0.00000 0.00000 -0.00000 -0.00000 -3.12035 D93 3.13435 0.00000 0.00000 0.00000 0.00000 3.13435 D94 -0.00620 0.00000 0.00000 0.00000 0.00000 -0.00620 D95 -0.00685 0.00000 0.00000 0.00000 0.00000 -0.00685 D96 3.13579 0.00000 0.00000 0.00000 0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 0.00000 0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 -0.00000 0.00000 0.00000 0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 0.00000 0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 -0.00000 -0.00000 -3.13955 D103 3.13403 0.00000 0.00000 0.00000 0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 -0.00000 -0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 -0.00000 -0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.657098D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702882 5.253425 7.299988 2 9 0 -1.095072 8.018763 3.886638 3 9 0 3.921152 9.708282 4.018129 4 8 0 3.114595 5.637900 4.848980 5 1 0 3.291234 5.419320 3.912290 6 7 0 5.239002 7.464276 0.932072 7 7 0 4.373464 6.037480 2.444567 8 7 0 4.968082 7.082787 3.068149 9 7 0 2.058791 7.509276 8.470583 10 7 0 -0.511712 9.399500 15.388689 11 6 0 4.559870 6.315739 1.166690 12 6 0 5.473103 7.920338 2.151343 13 6 0 4.956316 7.167507 4.518558 14 6 0 3.554947 6.926147 5.049152 15 6 0 2.442637 8.032171 4.944385 16 6 0 1.083257 7.559958 4.602638 17 6 0 0.139094 8.436376 4.210746 18 6 0 0.379445 9.855979 4.369443 19 6 0 1.668204 10.259569 4.336099 20 6 0 2.682302 9.397533 4.456963 21 6 0 3.103877 7.548836 6.300881 22 6 0 2.323018 6.880685 7.361969 23 6 0 1.047579 5.474336 8.868865 24 6 0 1.335558 6.724875 9.341060 25 6 0 0.939870 7.282835 10.648892 26 6 0 0.403877 6.470877 11.656258 27 6 0 0.026676 7.010266 12.875429 28 6 0 0.187877 8.381324 13.106353 29 6 0 0.728863 9.202111 12.110864 30 6 0 1.100489 8.651705 10.894277 31 6 0 -0.199014 8.944591 14.368644 32 1 0 4.193051 5.666434 0.385212 33 1 0 5.989615 8.831719 2.412219 34 1 0 0.852067 6.506206 4.686086 35 1 0 -0.453327 10.488403 4.671811 36 1 0 3.744875 8.323850 6.708297 37 1 0 0.485866 4.683652 9.344126 38 1 0 0.287502 5.404402 11.498598 39 1 0 -0.386099 6.374511 13.650275 40 1 0 0.854312 10.263546 12.292018 41 1 0 1.519932 9.281016 10.118619 42 1 0 5.344814 8.140567 4.805512 43 1 0 5.602127 6.386924 4.928629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208320 0.000000 3 F 5.961298 5.294740 0.000000 4 O 2.854504 4.931117 4.231886 0.000000 5 H 3.745248 5.098769 4.336265 0.977940 0.000000 6 N 7.611988 7.011235 4.036835 4.815695 4.105769 7 N 5.596594 5.992490 4.019387 2.743286 1.925501 8 N 5.649474 6.189330 2.981903 2.948639 2.508289 9 N 2.566286 5.587395 5.303618 4.211030 5.163803 10 N 9.355289 11.599307 12.208000 11.763724 12.728391 11 C 6.848959 6.502060 4.477501 4.013421 3.154572 12 C 6.916324 6.794253 3.014994 4.248451 3.757204 13 C 4.688805 6.143554 2.788823 2.416777 2.489219 14 C 3.360715 4.916089 2.989547 1.376067 1.905918 15 C 3.717194 3.692478 2.419361 2.488607 2.934676 16 C 3.602739 2.338434 3.607020 2.807371 3.151837 17 C 4.703194 1.342615 3.994847 4.134298 4.373521 18 C 5.614542 2.404717 3.562151 5.050069 5.326485 19 C 5.817845 3.585935 2.341109 4.869797 5.122680 20 C 5.120125 4.061383 1.350514 3.804655 4.061237 21 C 2.868783 4.866269 3.246860 2.399960 3.205512 22 C 1.742523 5.005645 4.661609 2.913112 3.869536 23 C 1.714526 5.990630 7.050771 4.523139 5.441016 24 C 2.542846 6.110060 6.627187 4.952300 5.916138 25 C 3.989467 7.100047 7.664062 6.408917 7.374510 26 C 4.706027 8.062865 9.010717 7.374339 8.331364 27 C 6.081258 9.114480 10.044800 8.708761 9.670900 28 C 6.767042 9.315608 9.914331 9.180210 10.145692 29 C 6.299632 8.506759 8.714314 8.433877 9.385726 30 C 4.982981 7.370760 7.506923 7.048777 7.999738 31 C 8.198037 10.560896 11.166564 10.608403 11.573448 32 H 7.361090 6.764443 5.441374 4.592288 3.648921 33 H 7.420954 7.282006 2.761495 4.940043 4.601732 34 H 3.020899 2.591967 4.485392 2.428894 2.780219 35 H 6.241918 2.669730 4.491319 6.024022 6.347772 36 H 3.734614 5.610698 3.030632 3.326957 4.057060 37 H 2.446277 6.588362 8.087914 5.294067 6.157608 38 H 4.433331 8.166293 9.363985 7.229412 8.159332 39 H 6.778409 9.926471 11.065473 9.500540 10.452919 40 H 7.123324 8.915692 8.841440 9.050099 9.981230 41 H 4.919313 6.875254 6.569962 6.601844 7.521218 42 H 5.274625 6.506251 2.259318 3.352478 3.524233 43 H 4.702369 6.971451 3.832246 2.599076 2.703596 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181987 6.620933 6.150785 0.000000 10 N 15.678315 14.237921 13.681776 7.618440 0.000000 11 C 1.354770 1.321040 2.090585 7.811964 15.410898 12 C 1.322655 2.200078 1.340549 7.194394 14.602509 13 C 3.609829 2.432717 1.452929 4.912327 12.370969 14 C 4.480622 2.871160 2.438413 3.779512 11.382496 15 C 4.923496 3.735769 3.286253 3.585363 10.939892 16 C 5.545487 4.219084 4.204071 3.989390 11.057428 17 C 6.140337 5.177256 5.143622 4.763503 11.238219 18 C 6.414909 5.851347 5.517204 5.014636 11.064643 19 C 5.670243 5.359324 4.752771 4.981027 11.298297 20 C 4.764352 4.266113 3.537180 4.479222 11.388782 21 C 5.778409 4.332113 3.760720 2.408605 9.954180 22 C 7.084286 5.394086 5.047187 1.301525 8.877407 23 C 9.193507 7.256049 7.183716 2.306981 7.768295 24 C 9.300251 7.567232 7.257599 1.376982 6.865846 25 C 10.626949 8.980613 8.586860 2.459327 5.390087 26 C 11.805652 10.039955 9.744845 3.737049 4.831788 27 C 13.039104 11.342123 10.982053 4.876594 3.509241 28 C 13.212416 11.691296 11.193841 5.074559 2.595220 29 C 12.178949 10.804411 10.209466 4.229190 3.510289 30 C 10.852778 9.431019 8.869501 2.845660 4.833025 31 C 14.570683 13.097422 12.564489 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562964 16.160906 33 H 2.150385 3.228120 2.128975 7.341935 14.525095 34 H 5.852839 4.200518 4.460016 4.096920 11.170352 35 H 7.452087 6.933198 6.600123 5.442114 10.772213 36 H 6.027939 4.878729 4.035734 2.571394 9.727526 37 H 10.054194 8.034313 8.076757 3.349824 7.731179 38 H 11.849553 9.953459 9.787608 4.091067 5.633147 39 H 13.949267 12.179283 11.880669 5.839040 3.491191 40 H 12.494390 11.279022 10.588677 4.862113 3.493132 41 H 10.075945 8.806489 8.150526 2.479003 5.649358 42 H 3.933459 3.307650 2.068636 4.962784 12.160898 43 H 4.155119 2.793258 2.085097 5.134232 12.484690 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056597 3.614560 1.517768 0.000000 15 C 4.658304 4.122781 2.692128 1.572100 0.000000 16 C 5.043874 5.040782 3.893800 2.590433 1.479084 17 C 5.771190 5.741001 4.991032 3.827763 2.451106 18 C 6.345619 5.883199 5.310166 4.373755 2.813112 19 C 5.827579 4.972164 4.517280 3.896145 2.435377 20 C 4.883504 3.909804 3.185585 2.686996 1.469433 21 C 5.477259 4.792694 2.598772 1.469024 1.584592 22 C 6.610912 6.176936 3.886066 2.620847 2.680473 23 C 8.506918 8.407931 6.088532 4.794253 4.887765 24 C 8.796812 8.380958 6.046680 4.835977 4.718622 25 C 10.195677 9.652200 7.329811 6.190552 5.946529 26 C 11.283943 10.869287 8.494513 7.334191 7.186335 27 C 12.574848 12.062248 9.703781 8.585242 8.353599 28 C 12.881635 12.172032 9.897554 8.852863 8.474878 29 C 11.949172 11.105981 8.924913 7.939429 7.460844 30 C 10.585367 9.802732 7.597370 6.570190 6.130774 31 C 14.277585 13.508681 11.258759 10.247891 9.829928 32 H 1.080213 3.136533 4.463221 4.873027 5.426483 33 H 3.150503 1.079563 2.876452 4.063525 4.430824 34 H 5.115685 5.456984 4.160559 2.759299 2.219280 35 H 7.404671 6.933274 6.349494 5.375715 3.807096 36 H 5.950305 4.890340 2.756750 2.177707 2.211851 37 H 9.280716 9.331924 7.031398 5.735403 5.865088 38 H 11.217486 10.981420 8.580636 7.388319 7.382918 39 H 13.427806 12.997896 10.609359 9.477102 9.302801 40 H 12.372925 11.386709 9.318722 8.419665 7.841525 41 H 9.908135 8.997584 6.901909 5.948630 5.402194 42 H 4.145740 2.666378 1.086333 2.176649 2.907519 43 H 3.904300 3.175110 1.092950 2.120433 3.562227 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448525 0.000000 19 C 2.775087 2.382839 1.350888 0.000000 20 C 2.440256 2.729899 2.349677 1.336454 0.000000 21 C 2.639518 3.734479 4.059051 3.642746 2.644889 22 C 3.100374 4.137620 4.645972 4.582742 3.860397 23 C 4.748872 5.594382 6.315853 6.620393 6.126065 24 C 4.818056 5.539033 5.952726 6.136315 5.728108 25 C 6.054299 6.589509 6.809305 7.017320 6.771115 26 C 7.169463 7.705125 8.034748 8.338911 8.098542 27 C 8.358085 8.781980 8.976321 9.282928 9.144505 28 C 8.590082 8.895911 8.862556 9.090464 9.059071 29 C 7.693875 7.959023 7.776840 7.902377 7.901665 30 C 6.385681 6.755755 6.674102 6.776225 6.670637 31 C 9.946673 10.176222 10.057300 10.289200 10.331919 32 H 5.571619 6.224296 6.926036 6.563631 5.725611 33 H 5.521564 6.133481 6.029415 4.941119 3.929306 34 H 1.082038 2.111833 3.397737 3.856982 3.429582 35 H 3.307819 2.185030 1.088529 2.160084 3.326909 36 H 3.478727 4.387719 4.375361 3.699580 2.711155 37 H 5.577788 6.368264 7.177170 7.587432 7.136482 38 H 7.268694 7.894789 8.405346 8.762442 8.441847 39 H 9.242512 9.676354 9.941857 10.298919 10.152376 40 H 8.154040 8.316072 7.947252 7.997443 8.091947 41 H 5.794719 6.125610 5.889340 5.866609 5.780920 42 H 4.305710 5.247930 5.271403 4.269424 2.964865 43 H 4.680008 5.878804 6.294716 5.551957 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477185 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864040 3.588689 2.539836 1.475911 0.000000 26 C 6.093608 4.721436 3.029357 2.508522 1.400482 27 C 7.279005 5.973962 4.410655 3.779733 2.421918 28 C 7.450539 6.309413 5.210180 4.270647 2.794868 29 C 6.490756 5.521083 4.950601 3.765181 2.421881 30 C 5.131196 4.136217 3.768391 2.486044 1.399935 31 C 8.828705 7.727474 6.621498 5.706019 4.230254 32 H 6.302768 7.324382 9.050043 9.460063 10.887565 33 H 5.009487 6.461462 8.796819 8.608593 9.784771 34 H 2.960624 3.076407 4.312612 4.685122 6.013811 35 H 4.893733 5.287784 6.708864 6.258286 6.924028 36 H 1.085133 2.128777 4.479196 3.910623 4.947733 37 H 4.931998 3.482963 1.080081 2.211013 2.943516 38 H 6.288627 4.840913 2.738267 2.738072 2.162428 39 H 8.220254 6.865736 5.072241 4.653622 3.404636 40 H 6.951540 6.156803 5.889980 4.632703 3.404676 41 H 4.481569 3.742413 4.034330 2.678142 2.147181 42 H 2.758274 4.153797 6.487362 6.216874 7.367790 43 H 3.078046 4.113089 6.091157 6.147143 7.433754 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918114 13.235184 13.610271 12.727629 11.354128 33 H 11.055600 12.180029 12.174872 11.039765 9.791898 34 H 6.984656 8.246253 8.652058 7.900026 6.573166 35 H 8.102950 8.923407 8.717363 7.641441 6.671347 36 H 6.251248 7.320112 7.320564 6.249432 4.962126 37 H 2.923500 4.253715 5.283553 5.303806 4.304205 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145006 1.083332 42 H 8.610078 9.730557 9.775271 8.706437 7.439665 43 H 8.502343 9.727582 10.008341 9.124608 7.809157 31 32 33 34 35 31 C 0.000000 32 H 15.019086 0.000000 33 H 13.463580 4.165985 0.000000 34 H 10.040041 5.510437 6.080534 0.000000 35 H 9.822250 7.950795 7.025800 4.190722 0.000000 36 H 8.638316 6.873436 4.873712 3.970077 5.143682 37 H 6.623477 9.745318 9.774920 5.015291 7.510509 38 H 4.583317 11.782586 11.261567 6.924091 8.544057 39 H 2.675138 14.051046 13.152244 9.050254 9.876307 40 H 2.676101 13.192901 11.226393 8.483385 7.734858 41 H 4.596811 10.721474 8.920120 6.136614 5.917707 42 H 11.083050 5.194896 2.573191 4.782278 6.256888 43 H 11.371402 4.811159 3.529800 4.757745 7.318238 36 37 38 39 40 36 H 0.000000 37 H 5.551557 0.000000 38 H 6.589658 2.280478 0.000000 39 H 8.309990 4.707680 2.454499 0.000000 40 H 6.579948 6.321474 4.956013 4.302101 0.000000 41 H 4.182923 4.775446 4.295504 4.955130 2.476303 42 H 2.492787 7.493908 8.823855 10.686073 8.984399 43 H 3.219982 6.969496 8.507355 10.579514 9.580680 41 42 43 41 H 0.000000 42 H 6.645259 0.000000 43 H 7.209444 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251298 0.0642732 0.0619067 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1511013010 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1169755104 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000004 -0.000001 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2756 1317. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2234 212. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0074 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001649 -0.000000289 0.000000123 2 9 -0.000000200 -0.000002569 -0.000000170 3 9 -0.000001475 0.000001107 -0.000000098 4 8 0.000001546 0.000000606 0.000000152 5 1 0.000001769 0.000000615 0.000000205 6 7 0.000000418 0.000001888 0.000000190 7 7 0.000001429 0.000001254 0.000000190 8 7 0.000000537 0.000001856 0.000000185 9 7 0.000000067 -0.000000027 -0.000000060 10 7 -0.000001758 -0.000001397 -0.000000259 11 6 0.000001247 0.000001401 0.000000262 12 6 -0.000000024 0.000002111 0.000000081 13 6 0.000000485 0.000001909 0.000000166 14 6 0.000000392 0.000000778 0.000000069 15 6 -0.000000229 0.000000141 0.000000016 16 6 0.000000154 -0.000000896 -0.000000135 17 6 -0.000000405 -0.000001907 -0.000000188 18 6 -0.000001708 -0.000001368 -0.000000208 19 6 -0.000001658 -0.000000529 -0.000000126 20 6 -0.000001112 0.000000178 -0.000000154 21 6 0.000000095 0.000000706 0.000000166 22 6 0.000000500 0.000000219 0.000000046 23 6 0.000001443 -0.000000699 0.000000060 24 6 0.000000484 -0.000000459 0.000000054 25 6 0.000000025 -0.000000647 -0.000000037 26 6 0.000000580 -0.000000989 -0.000000011 27 6 0.000000114 -0.000001163 -0.000000080 28 6 -0.000000913 -0.000001032 -0.000000169 29 6 -0.000001455 -0.000000717 -0.000000179 30 6 -0.000001002 -0.000000518 -0.000000114 31 6 -0.000001401 -0.000001255 -0.000000215 32 1 0.000001795 0.000001042 0.000000237 33 1 -0.000000710 0.000002539 0.000000129 34 1 0.000000931 -0.000001088 -0.000000042 35 1 -0.000002015 -0.000002064 -0.000000224 36 1 -0.000000512 0.000001116 0.000000045 37 1 0.000001978 -0.000001068 0.000000107 38 1 0.000001352 -0.000001074 0.000000042 39 1 0.000000527 -0.000001430 -0.000000055 40 1 -0.000002234 -0.000000616 -0.000000240 41 1 -0.000001400 -0.000000261 -0.000000152 42 1 -0.000000305 0.000002204 0.000000127 43 1 0.000001002 0.000002390 0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002569 RMS 0.000001010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000064 Search for a local minimum. Step number 244 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= 1.46D-11 DEPred=-2.66D-12 R=-5.48D+00 Trust test=-5.48D+00 RLast= 3.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-8.23659029D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846786D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 -0.00000 0.00000 -0.00000 -0.00000 2.55210 R5 1.84804 0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56014 R8 2.49946 -0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 -0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97084 0.00000 0.00000 -0.00001 -0.00001 2.97083 R22 2.77605 0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79506 -0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 -0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 -0.00000 0.00000 0.00000 0.00000 2.99445 R26 2.54457 -0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 -0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73731 0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 -0.00000 0.00000 -0.00000 -0.00000 2.79147 R33 2.05060 -0.00000 0.00000 -0.00000 -0.00000 2.05060 R34 2.58399 0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 0.00000 0.00000 0.00000 0.00000 2.64549 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 -0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 -0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 -0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 -0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 0.00000 0.00000 0.00000 0.00000 1.55395 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86583 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 -0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 0.00000 0.00000 0.00000 0.00000 1.90991 A6 2.09551 0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 -0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94977 0.00000 0.00000 0.00000 0.00000 1.94977 A9 2.00075 0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 -0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 -0.00000 0.00000 0.00000 0.00000 2.14412 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 -0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 -0.00000 0.00000 -0.00000 -0.00000 1.90511 A18 1.96091 -0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 0.00000 0.00000 0.00000 0.00000 1.87637 A20 1.90636 0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00703 -0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 0.00000 0.00000 -0.00000 -0.00000 2.00702 A24 2.11542 0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A26 2.02757 0.00000 0.00000 0.00001 0.00001 2.02758 A27 2.16568 -0.00000 0.00000 0.00001 0.00001 2.16569 A28 1.94971 0.00000 0.00000 -0.00000 -0.00000 1.94970 A29 2.07594 0.00000 0.00000 -0.00000 -0.00000 2.07594 A30 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A31 2.09889 0.00000 0.00000 -0.00000 -0.00000 2.09888 A32 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08227 A33 2.10190 -0.00000 0.00000 0.00000 0.00000 2.10190 A34 2.10872 0.00000 0.00000 0.00000 0.00000 2.10872 A35 2.07580 -0.00000 0.00000 -0.00000 -0.00000 2.07580 A36 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A37 2.03576 -0.00000 0.00000 -0.00001 -0.00001 2.03575 A38 2.06335 0.00000 0.00000 0.00000 0.00000 2.06336 A39 2.16897 0.00000 0.00000 0.00000 0.00000 2.16898 A40 2.12817 0.00000 0.00000 0.00001 0.00001 2.12818 A41 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 A42 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A43 2.10084 -0.00000 0.00000 -0.00001 -0.00001 2.10084 A44 2.19278 0.00000 0.00000 0.00000 0.00000 2.19279 A45 2.02782 -0.00000 0.00000 0.00000 0.00000 2.02782 A46 2.13211 -0.00000 0.00000 -0.00000 -0.00000 2.13211 A47 1.92843 0.00000 0.00000 0.00000 0.00000 1.92843 A48 1.94508 -0.00000 0.00000 -0.00000 -0.00000 1.94508 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19564 0.00000 0.00000 0.00000 0.00000 2.19564 A51 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A52 1.93193 -0.00000 0.00000 -0.00000 -0.00000 1.93193 A53 2.10260 0.00000 0.00000 0.00000 0.00000 2.10260 A54 2.24859 0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99686 -0.00000 0.00000 0.00000 0.00000 1.99686 A56 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A57 2.20841 0.00000 0.00000 0.00000 0.00000 2.20841 A58 2.11860 0.00000 0.00000 0.00000 0.00000 2.11860 A59 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 -0.00000 0.00000 0.00000 0.00000 2.07686 A61 2.10765 -0.00000 0.00000 -0.00000 -0.00000 2.10765 A62 2.10217 0.00000 0.00000 -0.00000 -0.00000 2.10217 A63 2.07330 0.00000 0.00000 0.00000 0.00000 2.07330 A64 2.08883 0.00000 0.00000 0.00000 0.00000 2.08883 A65 2.09943 -0.00000 0.00000 -0.00000 -0.00000 2.09943 A66 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A67 2.09649 0.00000 0.00000 0.00000 0.00000 2.09649 A68 2.09259 0.00000 0.00000 0.00000 0.00000 2.09259 A69 2.09410 -0.00000 0.00000 -0.00000 -0.00000 2.09410 A70 2.08892 -0.00000 0.00000 -0.00000 -0.00000 2.08892 A71 2.09471 0.00000 0.00000 0.00000 0.00000 2.09471 A72 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A73 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A74 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A75 2.09622 -0.00000 0.00000 0.00000 0.00000 2.09622 A76 3.14138 0.00000 0.00000 0.00000 0.00000 3.14138 A77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00733 0.00000 0.00000 0.00000 0.00000 0.00733 D2 3.13355 0.00000 0.00000 0.00001 0.00001 3.13356 D3 -0.00838 -0.00000 0.00000 -0.00000 -0.00000 -0.00838 D4 3.12251 -0.00000 0.00000 -0.00000 -0.00000 3.12251 D5 -0.85006 -0.00000 0.00000 0.00001 0.00001 -0.85005 D6 1.68446 0.00000 0.00000 0.00001 0.00001 1.68447 D7 2.90723 0.00000 0.00000 0.00002 0.00002 2.90725 D8 -0.00806 0.00000 0.00000 -0.00000 -0.00000 -0.00806 D9 3.13424 0.00000 0.00000 0.00000 0.00000 3.13425 D10 0.00716 -0.00000 0.00000 -0.00000 -0.00000 0.00716 D11 -3.13135 -0.00000 0.00000 -0.00000 -0.00000 -3.13135 D12 -0.00068 0.00000 0.00000 -0.00000 -0.00000 -0.00068 D13 3.11911 0.00000 0.00000 0.00000 0.00000 3.11911 D14 0.00553 -0.00000 0.00000 0.00000 0.00000 0.00553 D15 -3.13676 -0.00000 0.00000 -0.00000 -0.00000 -3.13676 D16 -0.00433 -0.00000 0.00000 0.00000 0.00000 -0.00433 D17 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D18 -3.12111 -0.00000 0.00000 -0.00000 -0.00000 -3.12111 D19 0.01754 -0.00000 0.00000 -0.00000 -0.00000 0.01754 D20 -0.84122 -0.00000 0.00000 -0.00002 -0.00002 -0.84124 D21 -2.99318 -0.00000 0.00000 -0.00001 -0.00001 -2.99320 D22 1.21680 -0.00000 0.00000 -0.00001 -0.00001 1.21679 D23 2.27333 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2.44758 0.00000 0.00000 0.00001 0.00001 2.44759 D42 -0.10266 0.00000 0.00000 -0.00000 -0.00000 -0.10266 D43 0.07933 -0.00000 0.00000 -0.00001 -0.00001 0.07933 D44 2.67346 -0.00000 0.00000 -0.00000 -0.00000 2.67346 D45 -2.39485 -0.00000 0.00000 -0.00000 -0.00000 -2.39486 D46 0.19927 -0.00000 0.00000 0.00000 0.00000 0.19927 D47 -2.89189 -0.00000 0.00000 -0.00004 -0.00004 -2.89193 D48 0.26652 -0.00000 0.00000 -0.00003 -0.00003 0.26648 D49 -0.27040 -0.00000 0.00000 -0.00002 -0.00002 -0.27042 D50 2.88801 -0.00000 0.00000 -0.00002 -0.00002 2.88799 D51 2.28729 -0.00000 0.00000 -0.00004 -0.00004 2.28725 D52 -0.83748 -0.00000 0.00000 -0.00004 -0.00004 -0.83752 D53 0.05085 0.00000 0.00000 0.00004 0.00004 0.05090 D54 3.08344 0.00000 0.00000 0.00004 0.00004 3.08348 D55 -2.52205 0.00000 0.00000 0.00003 0.00003 -2.52202 D56 0.51054 0.00000 0.00000 0.00002 0.00002 0.51056 D57 1.21008 0.00000 0.00000 0.00005 0.00005 1.21013 D58 -2.04052 0.00000 0.00000 0.00004 0.00004 -2.04048 D59 -0.22674 -0.00000 0.00000 0.00001 0.00001 -0.22673 D60 -2.56738 -0.00000 0.00000 0.00001 0.00001 -2.56737 D61 2.28238 -0.00000 0.00000 -0.00001 -0.00001 2.28237 D62 -0.05827 -0.00000 0.00000 -0.00001 -0.00001 -0.05828 D63 3.13135 0.00000 0.00000 0.00001 0.00001 3.13135 D64 -0.20466 -0.00000 0.00000 0.00001 0.00001 -0.20465 D65 -0.02725 0.00000 0.00000 0.00000 0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 0.00000 0.00000 2.91994 D67 -2.84012 -0.00000 0.00000 0.00001 0.00001 -2.84012 D68 0.47926 0.00000 0.00000 0.00001 0.00001 0.47927 D69 0.49219 0.00000 0.00000 0.00001 0.00001 0.49220 D70 -2.47161 0.00000 0.00000 0.00001 0.00001 -2.47160 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 0.00000 -0.00001 -0.00001 2.69417 D73 2.77576 0.00000 0.00000 -0.00002 -0.00002 2.77574 D74 -0.25339 -0.00000 0.00000 -0.00001 -0.00001 -0.25340 D75 -0.06646 -0.00000 0.00000 -0.00001 -0.00001 -0.06647 D76 3.05893 0.00000 0.00000 -0.00000 -0.00000 3.05893 D77 1.26686 -0.00000 0.00000 -0.00001 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D96 3.13579 -0.00000 0.00000 -0.00000 -0.00000 3.13579 D97 -0.00478 -0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D99 3.12459 0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 0.00000 0.00000 0.00000 0.00000 -0.00133 D102 -3.13955 0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 0.00000 0.00000 0.00000 0.00000 -0.00419 D105 0.00326 0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 -0.00000 0.00000 -0.00000 -0.00000 0.00088 D110 3.14142 -0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.210843D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702863 5.253430 7.299972 2 9 0 -1.095094 8.018778 3.886696 3 9 0 3.921126 9.708287 4.018087 4 8 0 3.114600 5.637899 4.848969 5 1 0 3.291250 5.419316 3.912283 6 7 0 5.239019 7.464259 0.932067 7 7 0 4.373505 6.037456 2.444569 8 7 0 4.968093 7.082783 3.068145 9 7 0 2.058796 7.509272 8.470577 10 7 0 -0.511706 9.399506 15.388679 11 6 0 4.559913 6.315708 1.166690 12 6 0 5.473102 7.920338 2.151334 13 6 0 4.956317 7.167515 4.518553 14 6 0 3.554947 6.926149 5.049142 15 6 0 2.442637 8.032167 4.944377 16 6 0 1.083252 7.559958 4.602638 17 6 0 0.139079 8.436384 4.210789 18 6 0 0.379432 9.855984 4.369519 19 6 0 1.668191 10.259571 4.336149 20 6 0 2.682293 9.397535 4.456965 21 6 0 3.103877 7.548834 6.300874 22 6 0 2.323016 6.880683 7.361960 23 6 0 1.047560 5.474342 8.868850 24 6 0 1.335553 6.724876 9.341050 25 6 0 0.939868 7.282836 10.648883 26 6 0 0.403873 6.470880 11.656248 27 6 0 0.026673 7.010270 12.875420 28 6 0 0.187879 8.381328 13.106343 29 6 0 0.728867 9.202113 12.110854 30 6 0 1.100490 8.651706 10.894267 31 6 0 -0.199011 8.944595 14.368635 32 1 0 4.193116 5.666386 0.385215 33 1 0 5.989591 8.831733 2.412205 34 1 0 0.852068 6.506202 4.686060 35 1 0 -0.453330 10.488400 4.671932 36 1 0 3.744874 8.323848 6.708291 37 1 0 0.485837 4.683663 9.344107 38 1 0 0.287496 5.404405 11.498589 39 1 0 -0.386103 6.374516 13.650266 40 1 0 0.854319 10.263548 12.292008 41 1 0 1.519935 9.281015 10.118609 42 1 0 5.344803 8.140582 4.805500 43 1 0 5.602134 6.386943 4.928635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208278 0.000000 3 F 5.961310 5.294730 0.000000 4 O 2.854511 4.931133 4.231891 0.000000 5 H 3.745255 5.098810 4.336267 0.977940 0.000000 6 N 7.611990 7.011299 4.036834 4.815690 4.105762 7 N 5.596604 5.992573 4.019403 2.743288 1.925502 8 N 5.649480 6.189374 2.981912 2.948638 2.508285 9 N 2.566286 5.587359 5.303641 4.211033 5.163807 10 N 9.355289 11.599240 12.208018 11.763727 12.728396 11 C 6.848965 6.502152 4.477511 4.013419 3.154568 12 C 6.916326 6.794289 3.014989 4.248446 3.757196 13 C 4.688814 6.143570 2.788836 2.416779 2.489219 14 C 3.360720 4.916095 2.989558 1.376067 1.905919 15 C 3.717187 3.692480 2.419363 2.488605 2.934681 16 C 3.602721 2.338435 3.607014 2.807376 3.151855 17 C 4.703155 1.342615 3.994841 4.134309 4.373555 18 C 5.614493 2.404719 3.562151 5.050075 5.326516 19 C 5.817808 3.585931 2.341110 4.869798 5.122700 20 C 5.120115 4.061383 1.350514 3.804657 4.061248 21 C 2.868783 4.866257 3.246883 2.399961 3.205514 22 C 1.742523 5.005616 4.661629 2.913115 3.869541 23 C 1.714526 5.990574 7.050785 4.523145 5.441023 24 C 2.542846 6.110009 6.627206 4.952304 5.916143 25 C 3.989467 7.099989 7.664082 6.408921 7.374516 26 C 4.706028 8.062806 9.010737 7.374344 8.331371 27 C 6.081259 9.114417 10.044820 8.708765 9.670906 28 C 6.767042 9.315544 9.914351 9.180213 10.145697 29 C 6.299631 8.506697 8.714334 8.433879 9.385731 30 C 4.982979 7.370701 7.506943 7.048779 7.999742 31 C 8.198037 10.560831 11.166584 10.608406 11.573453 32 H 7.361098 6.764560 5.441387 4.592288 3.648919 33 H 7.420953 7.282017 2.761476 4.940037 4.601724 34 H 3.020898 2.591970 4.485382 2.428896 2.780226 35 H 6.241848 2.669736 4.491320 6.024020 6.347800 36 H 3.734617 5.610683 3.030666 3.326957 4.057061 37 H 2.446277 6.588298 8.087926 5.294074 6.157617 38 H 4.433333 8.166236 9.364004 7.229418 8.159339 39 H 6.778410 9.926407 11.065492 9.500545 10.452926 40 H 7.123322 8.915631 8.841459 9.050101 9.981233 41 H 4.919311 6.875199 6.569981 6.601845 7.521221 42 H 5.274634 6.506252 2.259331 3.352479 3.524231 43 H 4.702384 6.971469 3.832259 2.599085 2.703602 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354656 0.000000 9 N 8.181991 6.620944 6.150787 0.000000 10 N 15.678319 14.237931 13.681775 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811974 15.410909 12 C 1.322655 2.200078 1.340549 7.194393 14.602505 13 C 3.609829 2.432717 1.452929 4.912323 12.370962 14 C 4.480622 2.871169 2.438415 3.779513 11.382495 15 C 4.923505 3.735794 3.286260 3.585365 10.939891 16 C 5.545508 4.219128 4.204088 3.989387 11.057419 17 C 6.140394 5.177330 5.143661 4.763469 11.238165 18 C 6.414984 5.851428 5.517249 5.014579 11.064555 19 C 5.670306 5.359389 4.752807 4.980985 11.298234 20 C 4.764380 4.266153 3.537199 4.479216 11.388767 21 C 5.778415 4.332125 3.760724 2.408604 9.954177 22 C 7.084290 5.394096 5.047190 1.301525 8.877406 23 C 9.193510 7.256059 7.183721 2.306981 7.768295 24 C 9.300255 7.567242 7.257602 1.376982 6.865845 25 C 10.626953 8.980624 8.586862 2.459327 5.390087 26 C 11.805656 10.039964 9.744848 3.737048 4.831788 27 C 13.039108 11.342132 10.982055 4.876594 3.509242 28 C 13.212420 11.691306 11.193842 5.074558 2.595220 29 C 12.178953 10.804421 10.209466 4.229189 3.510288 30 C 10.852782 9.431030 8.869502 2.845660 4.833025 31 C 14.570687 13.097431 12.564489 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562980 16.160924 33 H 2.150385 3.228121 2.128975 7.341929 14.525085 34 H 5.852835 4.200538 4.460018 4.096939 11.170369 35 H 7.452172 6.933281 6.600166 5.442029 10.772083 36 H 6.027946 4.878739 4.035737 2.571390 9.727520 37 H 10.054197 8.034323 8.076763 3.349824 7.731179 38 H 11.849556 9.953467 9.787612 4.091066 5.633148 39 H 13.949270 12.179291 11.880672 5.839039 3.491192 40 H 12.494394 11.279033 10.588676 4.862112 3.493131 41 H 10.075950 8.806500 8.150526 2.479004 5.649357 42 H 3.933458 3.307651 2.068635 4.962780 12.160891 43 H 4.155120 2.793252 2.085096 5.134221 12.484675 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056603 3.614556 1.517768 0.000000 15 C 4.658326 4.122779 2.692124 1.572096 0.000000 16 C 5.043914 5.040788 3.893804 2.590435 1.479086 17 C 5.771272 5.741032 4.991044 3.827766 2.451106 18 C 6.345715 5.883243 5.310174 4.373753 2.813110 19 C 5.827657 4.972200 4.517284 3.896141 2.435372 20 C 4.883546 3.909815 3.185587 2.686996 1.469434 21 C 5.477270 4.792694 2.598770 1.469025 1.584593 22 C 6.610921 6.176936 3.886066 2.620849 2.680472 23 C 8.506926 8.407933 6.088538 4.794257 4.887760 24 C 8.796822 8.380958 6.046680 4.835979 4.718621 25 C 10.195687 9.652199 7.329809 6.190554 5.946528 26 C 11.283952 10.869287 8.494512 7.334193 7.186334 27 C 12.574857 12.062247 9.703779 8.585244 8.353598 28 C 12.881645 12.172030 9.897549 8.852863 8.474877 29 C 11.949183 11.105978 8.924907 7.939429 7.460843 30 C 10.585379 9.802729 7.597364 6.570190 6.130773 31 C 14.277596 13.508679 11.258753 10.247891 9.829927 32 H 1.080213 3.136532 4.463221 4.873035 5.426513 33 H 3.150503 1.079563 2.876452 4.063518 4.430810 34 H 5.115698 5.456974 4.160559 2.759300 2.219281 35 H 7.404775 6.933322 6.349494 5.375705 3.807090 36 H 5.950316 4.890342 2.756747 2.177708 2.211853 37 H 9.280722 9.331926 7.031407 5.735408 5.865081 38 H 11.217493 10.981421 8.580638 7.388323 7.382917 39 H 13.427815 12.997895 10.609358 9.477105 9.302800 40 H 12.372937 11.386705 9.318713 8.419664 7.841524 41 H 9.908147 8.997580 6.901901 5.948628 5.402193 42 H 4.145739 2.666376 1.086333 2.176648 2.907509 43 H 3.904296 3.175114 1.092950 2.120434 3.562223 16 17 18 19 20 16 C 0.000000 17 C 1.346525 0.000000 18 C 2.412767 1.448527 0.000000 19 C 2.775082 2.382836 1.350887 0.000000 20 C 2.440255 2.729899 2.349679 1.336453 0.000000 21 C 2.639518 3.734464 4.059024 3.642723 2.644888 22 C 3.100368 4.137591 4.645927 4.582707 3.860391 23 C 4.748855 5.594333 6.315787 6.620346 6.126053 24 C 4.818046 5.538988 5.952657 6.136265 5.728098 25 C 6.054290 6.589460 6.809228 7.017265 6.771104 26 C 7.169453 7.705075 8.034672 8.338857 8.098530 27 C 8.358076 8.781928 8.976239 9.282870 9.144492 28 C 8.590072 8.895858 8.862471 9.090403 9.059058 29 C 7.693866 7.958971 7.776755 7.902315 7.901651 30 C 6.385672 6.755705 6.674020 6.776165 6.670624 31 C 9.946663 10.176168 10.057213 10.289138 10.331905 32 H 5.571672 6.224397 6.926153 6.563724 5.725662 33 H 5.521555 6.133489 6.029432 4.941131 3.929299 34 H 1.082038 2.111833 3.397738 3.856977 3.429580 35 H 3.307818 2.185034 1.088529 2.160084 3.326910 36 H 3.478727 4.387703 4.375329 3.699554 2.711154 37 H 5.577768 6.368210 7.177099 7.587381 7.136468 38 H 7.268684 7.894742 8.405275 8.762391 8.441837 39 H 9.242502 9.676303 9.941777 10.298861 10.152364 40 H 8.154031 8.316020 7.947166 7.997380 8.091933 41 H 5.794711 6.125561 5.889259 5.866549 5.780906 42 H 4.305705 5.247928 5.271395 4.269413 2.964856 43 H 4.680014 5.878816 6.294718 5.551954 4.220380 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539836 1.475911 0.000000 26 C 6.093607 4.721437 3.029358 2.508522 1.400482 27 C 7.279003 5.973962 4.410656 3.779733 2.421918 28 C 7.450537 6.309412 5.210180 4.270646 2.794867 29 C 6.490753 5.521082 4.950600 3.765181 2.421881 30 C 5.131193 4.136216 3.768390 2.486044 1.399935 31 C 8.828702 7.727473 6.621498 5.706019 4.230254 32 H 6.302782 7.324395 9.050053 9.460076 10.887580 33 H 5.009482 6.461457 8.796817 8.608589 9.784765 34 H 2.960633 3.076420 4.312619 4.685137 6.013828 35 H 4.893692 5.287718 6.708768 6.258185 6.923913 36 H 1.085133 2.128776 4.479197 3.910621 4.947729 37 H 4.931999 3.482963 1.080081 2.211013 2.943516 38 H 6.288627 4.840913 2.738269 2.738073 2.162428 39 H 8.220253 6.865736 5.072243 4.653622 3.404636 40 H 6.951538 6.156803 5.889979 4.632703 3.404676 41 H 4.481566 3.742412 4.034328 2.678142 2.147181 42 H 2.758271 4.153797 6.487368 6.216874 7.367788 43 H 3.078038 4.113085 6.091164 6.147139 7.433746 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918127 13.235198 13.610288 12.727647 11.354146 33 H 11.055596 12.180023 12.174864 11.039755 9.791888 34 H 6.984673 8.246270 8.652076 7.900043 6.573183 35 H 8.102835 8.923284 8.717235 7.641314 6.671225 36 H 6.251245 7.320108 7.320559 6.249427 4.962121 37 H 2.923502 4.253716 5.283553 5.303805 4.304203 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871833 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145006 1.083332 42 H 8.610078 9.730556 9.775266 8.706430 7.439659 43 H 8.502338 9.727574 10.008329 9.124593 7.809143 31 32 33 34 35 31 C 0.000000 32 H 15.019103 0.000000 33 H 13.463570 4.165985 0.000000 34 H 10.040059 5.510459 6.080513 0.000000 35 H 9.822120 7.950926 7.025819 4.190724 0.000000 36 H 8.638311 6.873450 4.873710 3.970086 5.143633 37 H 6.623477 9.745327 9.774919 5.015294 7.510408 38 H 4.583317 11.782597 11.261564 6.924106 8.543949 39 H 2.675138 14.051060 13.152239 9.050271 9.876185 40 H 2.676101 13.192921 11.226380 8.483401 7.734731 41 H 4.596810 10.721493 8.920109 6.136630 5.917588 42 H 11.083044 5.194896 2.573188 4.782273 6.256872 43 H 11.371388 4.811154 3.529807 4.757751 7.318230 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589656 2.280483 0.000000 39 H 8.309987 4.707682 2.454499 0.000000 40 H 6.579942 6.321473 4.956013 4.302101 0.000000 41 H 4.182917 4.775444 4.295504 4.955130 2.476303 42 H 2.492784 7.493917 8.823858 10.686074 8.984389 43 H 3.219967 6.969509 8.507353 10.579508 9.580662 41 42 43 41 H 0.000000 42 H 6.645250 0.000000 43 H 7.209427 1.776690 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251295 0.0642733 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1511058443 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1169800544 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= -0.000022 0.000006 -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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 2355 1846. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1806 1768. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001743 -0.000000351 0.000000086 2 9 -0.000000107 -0.000002613 -0.000000249 3 9 -0.000001346 0.000001097 -0.000000022 4 8 0.000001599 0.000000612 0.000000016 5 1 0.000001771 0.000000573 0.000000311 6 7 0.000000441 0.000001830 0.000000103 7 7 0.000001249 0.000001467 0.000000326 8 7 0.000000521 0.000001753 0.000000238 9 7 -0.000000135 0.000000169 0.000000027 10 7 -0.000001809 -0.000001406 -0.000000191 11 6 0.000001311 0.000001371 0.000000129 12 6 0.000000035 0.000002129 0.000000181 13 6 0.000000500 0.000001966 0.000000169 14 6 0.000000593 0.000000606 0.000000256 15 6 -0.000000103 0.000000333 0.000000025 16 6 0.000000240 -0.000001011 0.000000077 17 6 -0.000000683 -0.000001401 -0.000000127 18 6 -0.000001447 -0.000001645 -0.000000286 19 6 -0.000001900 -0.000000441 -0.000000327 20 6 -0.000001327 0.000000178 0.000000024 21 6 0.000000172 0.000000573 -0.000000223 22 6 0.000000360 0.000000037 0.000000123 23 6 0.000001475 -0.000000678 0.000000114 24 6 0.000000505 -0.000000491 -0.000000023 25 6 0.000000047 -0.000000651 -0.000000055 26 6 0.000000541 -0.000000981 -0.000000038 27 6 0.000000100 -0.000001149 -0.000000042 28 6 -0.000000925 -0.000001063 -0.000000086 29 6 -0.000001473 -0.000000700 -0.000000118 30 6 -0.000000938 -0.000000546 -0.000000139 31 6 -0.000001318 -0.000001264 -0.000000358 32 1 0.000001682 0.000001078 0.000000243 33 1 -0.000000677 0.000002479 0.000000114 34 1 0.000000861 -0.000001120 0.000000067 35 1 -0.000001991 -0.000002088 -0.000000448 36 1 -0.000000527 0.000001175 0.000000064 37 1 0.000002066 -0.000001060 0.000000088 38 1 0.000001352 -0.000001054 0.000000037 39 1 0.000000534 -0.000001412 -0.000000070 40 1 -0.000002235 -0.000000630 -0.000000242 41 1 -0.000001410 -0.000000271 -0.000000138 42 1 -0.000000280 0.000002202 0.000000120 43 1 0.000000932 0.000002397 0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002613 RMS 0.000001010 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 0.000000075 Search for a local minimum. Step number 245 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 245 DE= 3.91D-11 DEPred=-3.21D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.09382883D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.44470 0.55530 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 -0.00000 -0.00000 -0.00000 -0.00000 3.29289 R2 3.23998 -0.00000 -0.00000 0.00000 -0.00000 3.23998 R3 2.53717 -0.00000 0.00000 0.00000 0.00000 2.53717 R4 2.55210 0.00000 0.00000 -0.00000 0.00000 2.55210 R5 1.84804 -0.00000 0.00000 -0.00000 -0.00000 1.84804 R6 2.60039 -0.00000 -0.00000 0.00000 -0.00000 2.60039 R7 2.56014 -0.00000 -0.00000 -0.00000 -0.00000 2.56014 R8 2.49946 0.00000 0.00000 0.00000 0.00000 2.49946 R9 2.55993 -0.00000 -0.00000 -0.00000 -0.00000 2.55993 R10 2.49640 0.00000 0.00000 0.00000 0.00000 2.49640 R11 2.53327 0.00000 -0.00000 0.00000 -0.00000 2.53327 R12 2.74564 -0.00000 0.00000 0.00000 0.00000 2.74564 R13 2.45953 0.00000 -0.00000 0.00000 0.00000 2.45953 R14 2.60212 0.00000 0.00000 0.00000 0.00000 2.60212 R15 2.19177 0.00000 0.00000 0.00000 0.00000 2.19177 R16 2.04131 0.00000 -0.00000 0.00000 -0.00000 2.04131 R17 2.04008 -0.00000 -0.00000 -0.00000 -0.00000 2.04008 R18 2.86817 -0.00000 -0.00000 -0.00000 -0.00000 2.86817 R19 2.05287 0.00000 -0.00000 0.00000 -0.00000 2.05287 R20 2.06538 -0.00000 -0.00000 -0.00000 -0.00000 2.06538 R21 2.97083 0.00000 0.00000 -0.00000 0.00000 2.97083 R22 2.77605 -0.00000 -0.00000 0.00000 -0.00000 2.77605 R23 2.79507 0.00000 -0.00000 0.00000 -0.00000 2.79507 R24 2.77683 -0.00000 -0.00000 0.00000 -0.00000 2.77683 R25 2.99445 0.00000 -0.00000 -0.00000 -0.00000 2.99444 R26 2.54456 0.00000 0.00000 0.00000 0.00000 2.54456 R27 2.04476 0.00000 0.00000 -0.00000 -0.00000 2.04476 R28 2.73732 -0.00000 -0.00000 0.00000 -0.00000 2.73732 R29 2.55281 -0.00000 0.00000 -0.00000 0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 0.00000 2.05702 R31 2.52553 0.00000 0.00000 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-0.00000 0.00000 -0.00000 0.00000 0.00088 D110 3.14142 0.00000 0.00000 -0.00000 -0.00000 3.14142 D111 -3.13899 -0.00000 0.00000 -0.00000 -0.00000 -3.13899 D112 0.00155 0.00000 -0.00000 -0.00000 -0.00000 0.00155 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 0.000017 0.000004 NO Predicted change in Energy=-3.397181D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702867 5.253431 7.299978 2 9 0 -1.095083 8.018760 3.886656 3 9 0 3.921135 9.708286 4.018107 4 8 0 3.114600 5.637900 4.848977 5 1 0 3.291246 5.419318 3.912289 6 7 0 5.239014 7.464268 0.932072 7 7 0 4.373486 6.037470 2.444571 8 7 0 4.968088 7.082788 3.068149 9 7 0 2.058792 7.509275 8.470581 10 7 0 -0.511699 9.399500 15.388690 11 6 0 4.559895 6.315724 1.166693 12 6 0 5.473105 7.920340 2.151341 13 6 0 4.956316 7.167515 4.518558 14 6 0 3.554946 6.926150 5.049148 15 6 0 2.442634 8.032169 4.944379 16 6 0 1.083253 7.559954 4.602634 17 6 0 0.139085 8.436374 4.210759 18 6 0 0.379433 9.855976 4.369470 19 6 0 1.668191 10.259567 4.336116 20 6 0 2.682293 9.397533 4.456960 21 6 0 3.103873 7.548838 6.300877 22 6 0 2.323013 6.880687 7.361964 23 6 0 1.047565 5.474341 8.868856 24 6 0 1.335554 6.724877 9.341056 25 6 0 0.939870 7.282836 10.648889 26 6 0 0.403866 6.470881 11.656251 27 6 0 0.026668 7.010269 12.875423 28 6 0 0.187883 8.381325 13.106352 29 6 0 0.728880 9.202110 12.110867 30 6 0 1.100502 8.651704 10.894278 31 6 0 -0.199005 8.944591 14.368645 32 1 0 4.193088 5.666410 0.385217 33 1 0 5.989604 8.831728 2.412214 34 1 0 0.852068 6.506200 4.686070 35 1 0 -0.453336 10.488395 4.671857 36 1 0 3.744869 8.323854 6.708293 37 1 0 0.485847 4.683660 9.344115 38 1 0 0.287480 5.404407 11.498587 39 1 0 -0.386116 6.374516 13.650266 40 1 0 0.854339 10.263542 12.292025 41 1 0 1.519952 9.281013 10.118624 42 1 0 5.344807 8.140579 4.805508 43 1 0 5.602131 6.386939 4.928636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208295 0.000000 3 F 5.961302 5.294735 0.000000 4 O 2.854508 4.931124 4.231889 0.000000 5 H 3.745251 5.098788 4.336265 0.977940 0.000000 6 N 7.611989 7.011264 4.036834 4.815693 4.105766 7 N 5.596598 5.992527 4.019393 2.743287 1.925501 8 N 5.649478 6.189349 2.981907 2.948638 2.508287 9 N 2.566286 5.587385 5.303630 4.211031 5.163805 10 N 9.355290 11.599292 12.208011 11.763725 12.728394 11 C 6.848961 6.502101 4.477505 4.013420 3.154570 12 C 6.916326 6.794269 3.014992 4.248449 3.757200 13 C 4.688811 6.143562 2.788829 2.416778 2.489219 14 C 3.360718 4.916092 2.989552 1.376067 1.905919 15 C 3.717188 3.692479 2.419362 2.488606 2.934678 16 C 3.602726 2.338435 3.607017 2.807373 3.151845 17 C 4.703170 1.342615 3.994844 4.134304 4.373537 18 C 5.614514 2.404718 3.562151 5.050072 5.326499 19 C 5.817824 3.585933 2.341110 4.869797 5.122689 20 C 5.120118 4.061383 1.350514 3.804656 4.061242 21 C 2.868783 4.866264 3.246871 2.399960 3.205513 22 C 1.742523 5.005633 4.661619 2.913113 3.869538 23 C 1.714526 5.990603 7.050777 4.523142 5.441019 24 C 2.542846 6.110041 6.627197 4.952302 5.916140 25 C 3.989467 7.100029 7.664073 6.408919 7.374513 26 C 4.706027 8.062839 9.010728 7.374341 8.331367 27 C 6.081258 9.114456 10.044811 8.708763 9.670903 28 C 6.767043 9.315592 9.914343 9.180212 10.145695 29 C 6.299632 8.506750 8.714326 8.433878 9.385729 30 C 4.982980 7.370752 7.506935 7.048778 7.999740 31 C 8.198037 10.560881 11.166576 10.608404 11.573450 32 H 7.361093 6.764495 5.441379 4.592288 3.648920 33 H 7.420955 7.282012 2.761487 4.940040 4.601728 34 H 3.020894 2.591969 4.485387 2.428895 2.780222 35 H 6.241880 2.669733 4.491320 6.024021 6.347784 36 H 3.734616 5.610691 3.030648 3.326957 4.057060 37 H 2.446277 6.588330 8.087919 5.294070 6.157612 38 H 4.433332 8.166261 9.363995 7.229415 8.159335 39 H 6.778409 9.926442 11.065484 9.500542 10.452922 40 H 7.123324 8.915690 8.841452 9.050099 9.981232 41 H 4.919312 6.875254 6.569974 6.601844 7.521220 42 H 5.274631 6.506252 2.259324 3.352479 3.524232 43 H 4.702379 6.971459 3.832252 2.599080 2.703598 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181989 6.620937 6.150785 0.000000 10 N 15.678317 14.237925 13.681774 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811969 15.410904 12 C 1.322655 2.200078 1.340549 7.194393 14.602507 13 C 3.609829 2.432717 1.452929 4.912324 12.370963 14 C 4.480622 2.871164 2.438414 3.779512 11.382495 15 C 4.923501 3.735780 3.286256 3.585366 10.939896 16 C 5.545497 4.219103 4.204078 3.989393 11.057432 17 C 6.140363 5.177288 5.143639 4.763493 11.238206 18 C 6.414944 5.851383 5.517224 5.014614 11.064615 19 C 5.670272 5.359353 4.752787 4.981011 11.298276 20 C 4.764365 4.266131 3.537188 4.479221 11.388780 21 C 5.778412 4.332118 3.760722 2.408604 9.954178 22 C 7.084288 5.394090 5.047188 1.301525 8.877407 23 C 9.193509 7.256053 7.183718 2.306981 7.768295 24 C 9.300253 7.567236 7.257600 1.376982 6.865846 25 C 10.626951 8.980618 8.586861 2.459327 5.390087 26 C 11.805655 10.039959 9.744847 3.737049 4.831788 27 C 13.039107 11.342127 10.982054 4.876594 3.509242 28 C 13.212419 11.691300 11.193841 5.074559 2.595219 29 C 12.178952 10.804415 10.209464 4.229189 3.510288 30 C 10.852781 9.431023 8.869499 2.845659 4.833025 31 C 14.570686 13.097426 12.564488 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562972 16.160916 33 H 2.150385 3.228120 2.128975 7.341932 14.525090 34 H 5.852836 4.200525 4.460016 4.096933 11.170368 35 H 7.452127 6.933235 6.600142 5.442080 10.772168 36 H 6.027943 4.878733 4.035735 2.571391 9.727521 37 H 10.054195 8.034317 8.076760 3.349824 7.731180 38 H 11.849555 9.953463 9.787612 4.091068 5.633148 39 H 13.949269 12.179286 11.880671 5.839041 3.491192 40 H 12.494392 11.279026 10.588673 4.862112 3.493131 41 H 10.075948 8.806493 8.150523 2.479002 5.649358 42 H 3.933458 3.307651 2.068635 4.962781 12.160892 43 H 4.155119 2.793255 2.085096 5.134225 12.484678 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056600 3.614558 1.517768 0.000000 15 C 4.658314 4.122780 2.692126 1.572098 0.000000 16 C 5.043891 5.040785 3.893802 2.590434 1.479085 17 C 5.771227 5.741016 4.991038 3.827765 2.451106 18 C 6.345662 5.883220 5.310170 4.373755 2.813111 19 C 5.827614 4.972182 4.517282 3.896143 2.435375 20 C 4.883523 3.909810 3.185586 2.686996 1.469433 21 C 5.477264 4.792694 2.598771 1.469024 1.584592 22 C 6.610916 6.176936 3.886066 2.620848 2.680473 23 C 8.506921 8.407932 6.088536 4.794255 4.887762 24 C 8.796817 8.380958 6.046679 4.835978 4.718623 25 C 10.195682 9.652199 7.329809 6.190553 5.946531 26 C 11.283948 10.869288 8.494513 7.334193 7.186336 27 C 12.574852 12.062249 9.703780 8.585243 8.353600 28 C 12.881640 12.172031 9.897549 8.852863 8.474881 29 C 11.949178 11.105979 8.924906 7.939428 7.460849 30 C 10.585373 9.802730 7.597363 6.570189 6.130779 31 C 14.277591 13.508680 11.258754 10.247891 9.829931 32 H 1.080213 3.136533 4.463221 4.873031 5.426497 33 H 3.150503 1.079563 2.876452 4.063522 4.430818 34 H 5.115690 5.456979 4.160559 2.759300 2.219280 35 H 7.404718 6.933297 6.349494 5.375711 3.807093 36 H 5.950310 4.890341 2.756749 2.177708 2.211852 37 H 9.280718 9.331926 7.031403 5.735405 5.865084 38 H 11.217490 10.981422 8.580640 7.388322 7.382917 39 H 13.427810 12.997897 10.609360 9.477104 9.302801 40 H 12.372931 11.386706 9.318711 8.419663 7.841531 41 H 9.908141 8.997580 6.901899 5.948627 5.402200 42 H 4.145740 2.666377 1.086333 2.176649 2.907515 43 H 3.904298 3.175112 1.092950 2.120433 3.562225 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448526 0.000000 19 C 2.775085 2.382838 1.350888 0.000000 20 C 2.440255 2.729899 2.349678 1.336453 0.000000 21 C 2.639518 3.734472 4.059038 3.642735 2.644888 22 C 3.100372 4.137607 4.645952 4.582726 3.860394 23 C 4.748864 5.594358 6.315821 6.620370 6.126059 24 C 4.818054 5.539016 5.952698 6.136294 5.728105 25 C 6.054300 6.589493 6.809276 7.017299 6.771113 26 C 7.169460 7.705103 8.034714 8.338887 8.098538 27 C 8.358084 8.781960 8.976287 9.282904 9.144501 28 C 8.590085 8.895897 8.862527 9.090443 9.059069 29 C 7.693882 7.959015 7.776817 7.902359 7.901665 30 C 6.385687 6.755747 6.674079 6.776208 6.670637 31 C 9.946676 10.176209 10.057271 10.289180 10.331918 32 H 5.571642 6.224341 6.926089 6.563673 5.725634 33 H 5.521560 6.133486 6.029424 4.941126 3.929304 34 H 1.082038 2.111833 3.397737 3.856980 3.429581 35 H 3.307818 2.185032 1.088529 2.160084 3.326909 36 H 3.478727 4.387712 4.375346 3.699568 2.711154 37 H 5.577778 6.368237 7.177135 7.587407 7.136474 38 H 7.268687 7.894763 8.405309 8.762416 8.441842 39 H 9.242508 9.676331 9.941821 10.298893 10.152371 40 H 8.154049 8.316068 7.947234 7.997429 8.091948 41 H 5.794730 6.125608 5.889324 5.866596 5.780922 42 H 4.305708 5.247929 5.271399 4.269419 2.964861 43 H 4.680011 5.878810 6.294717 5.551955 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539836 1.475911 0.000000 26 C 6.093608 4.721437 3.029357 2.508522 1.400482 27 C 7.279005 5.973962 4.410655 3.779733 2.421918 28 C 7.450538 6.309413 5.210180 4.270647 2.794868 29 C 6.490754 5.521082 4.950601 3.765181 2.421881 30 C 5.131194 4.136216 3.768391 2.486044 1.399935 31 C 8.828703 7.727474 6.621498 5.706019 4.230254 32 H 6.302774 7.324387 9.050047 9.460069 10.887572 33 H 5.009486 6.461461 8.796819 8.608592 9.784769 34 H 2.960628 3.076415 4.312615 4.685132 6.013824 35 H 4.893714 5.287754 6.708818 6.258243 6.923982 36 H 1.085133 2.128776 4.479196 3.910622 4.947730 37 H 4.931998 3.482963 1.080081 2.211013 2.943517 38 H 6.288628 4.840914 2.738267 2.738073 2.162428 39 H 8.220254 6.865736 5.072242 4.653622 3.404636 40 H 6.951538 6.156802 5.889980 4.632703 3.404676 41 H 4.481566 3.742412 4.034330 2.678142 2.147181 42 H 2.758273 4.153797 6.487365 6.216873 7.367788 43 H 3.078043 4.113087 6.091161 6.147140 7.433748 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918120 13.235191 13.610280 12.727639 11.354138 33 H 11.055600 12.180027 12.174868 11.039759 9.791892 34 H 6.984665 8.246264 8.652074 7.900045 6.573185 35 H 8.102899 8.923354 8.717316 7.641402 6.671309 36 H 6.251247 7.320110 7.320560 6.249426 4.962120 37 H 2.923500 4.253715 5.283553 5.303807 4.304205 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145006 1.083332 42 H 8.610079 9.730557 9.775266 8.706429 7.439657 43 H 8.502341 9.727577 10.008331 9.124593 7.809143 31 32 33 34 35 31 C 0.000000 32 H 15.019095 0.000000 33 H 13.463575 4.165985 0.000000 34 H 10.040057 5.510445 6.080525 0.000000 35 H 9.822204 7.950854 7.025810 4.190723 0.000000 36 H 8.638312 6.873442 4.873712 3.970082 5.143659 37 H 6.623477 9.745322 9.774920 5.015292 7.510460 38 H 4.583317 11.782590 11.261568 6.924095 8.544002 39 H 2.675138 14.051052 13.152243 9.050262 9.876251 40 H 2.676101 13.192913 11.226384 8.483406 7.734826 41 H 4.596810 10.721485 8.920112 6.136636 5.917677 42 H 11.083044 5.194896 2.573190 4.782276 6.256881 43 H 11.371390 4.811156 3.529803 4.757747 7.318234 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589660 2.280478 0.000000 39 H 8.309990 4.707680 2.454499 0.000000 40 H 6.579940 6.321475 4.956013 4.302101 0.000000 41 H 4.182913 4.775447 4.295504 4.955130 2.476303 42 H 2.492786 7.493913 8.823860 10.686075 8.984387 43 H 3.219976 6.969503 8.507358 10.579513 9.580661 41 42 43 41 H 0.000000 42 H 6.645247 0.000000 43 H 7.209426 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251295 0.0642732 0.0619068 Standard basis: 6-31G(d,p) (6D, 7F) 519 basis functions, 955 primitive gaussians, 519 cartesian basis functions 108 alpha electrons 108 beta electrons nuclear repulsion energy 2863.1509939997 Hartrees. NAtoms= 43 NActive= 43 NUniq= 43 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 2863.1168682134 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 43. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 519 RedAO= T EigKep= 3.94D-04 NBF= 519 NBsUse= 519 1.00D-06 EigRej= -1.00D+00 NBFU= 519 Initial guess from the checkpoint file: "/tmp/Gau-31174.chk" B after Tr= 0.000014 -0.000007 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= 36540300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 29. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2510 1427. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 29. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 3403 2646. Error on total polarization charges = 0.00879 SCF Done: E(RwB97XD) = -1754.31191439 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 0.000001644 -0.000000423 0.000000111 2 9 -0.000000081 -0.000002595 -0.000000166 3 9 -0.000001249 0.000001121 -0.000000094 4 8 0.000001570 0.000000682 0.000000136 5 1 0.000001765 0.000000566 0.000000201 6 7 0.000000431 0.000001894 0.000000064 7 7 0.000001425 0.000001333 0.000000244 8 7 0.000000548 0.000001809 0.000000186 9 7 -0.000000102 0.000000035 0.000000116 10 7 -0.000001761 -0.000001439 -0.000000323 11 6 0.000001239 0.000001348 0.000000264 12 6 -0.000000043 0.000002116 0.000000201 13 6 0.000000364 0.000001927 0.000000199 14 6 0.000000458 0.000000793 0.000000088 15 6 0.000000039 0.000000045 0.000000060 16 6 0.000000061 -0.000000927 -0.000000095 17 6 -0.000000568 -0.000001525 -0.000000249 18 6 -0.000001353 -0.000001361 -0.000000194 19 6 -0.000002072 -0.000000748 -0.000000128 20 6 -0.000001426 0.000000363 -0.000000155 21 6 0.000000239 0.000000659 -0.000000094 22 6 0.000000419 0.000000152 0.000000135 23 6 0.000001480 -0.000000627 0.000000087 24 6 0.000000522 -0.000000428 -0.000000003 25 6 0.000000034 -0.000000649 -0.000000052 26 6 0.000000615 -0.000000952 -0.000000104 27 6 0.000000105 -0.000001321 -0.000000085 28 6 -0.000000882 -0.000001116 -0.000000260 29 6 -0.000001407 -0.000000605 -0.000000305 30 6 -0.000000993 -0.000000622 -0.000000167 31 6 -0.000001471 -0.000001101 0.000000096 32 1 0.000001773 0.000001054 0.000000237 33 1 -0.000000700 0.000002542 0.000000124 34 1 0.000000903 -0.000001188 -0.000000009 35 1 -0.000001945 -0.000002138 -0.000000289 36 1 -0.000000501 0.000001151 0.000000086 37 1 0.000002009 -0.000001064 0.000000087 38 1 0.000001370 -0.000001062 0.000000065 39 1 0.000000538 -0.000001428 -0.000000022 40 1 -0.000002261 -0.000000588 -0.000000224 41 1 -0.000001431 -0.000000261 -0.000000134 42 1 -0.000000300 0.000002184 0.000000119 43 1 0.000000995 0.000002394 0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002595 RMS 0.000001013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000054 Search for a local minimum. Step number 246 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 246 DE= -2.23D-11 DEPred=-3.40D-11 R= 6.56D-01 Trust test= 6.56D-01 RLast= 8.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00210 0.00286 0.00369 0.00943 0.01111 Eigenvalues --- 0.01275 0.01544 0.01577 0.01593 0.01814 Eigenvalues --- 0.01879 0.01968 0.01997 0.02072 0.02099 Eigenvalues --- 0.02123 0.02154 0.02163 0.02165 0.02199 Eigenvalues --- 0.02213 0.02229 0.02240 0.02261 0.02390 Eigenvalues --- 0.02467 0.02548 0.02568 0.02606 0.02794 Eigenvalues --- 0.02960 0.03411 0.05058 0.05314 0.05614 Eigenvalues --- 0.05793 0.06173 0.06440 0.06964 0.07343 Eigenvalues --- 0.07742 0.08268 0.09215 0.10308 0.12276 Eigenvalues --- 0.13079 0.14971 0.15795 0.15873 0.15966 Eigenvalues --- 0.16000 0.16007 0.16011 0.16038 0.16121 Eigenvalues --- 0.16833 0.17867 0.19544 0.20640 0.20910 Eigenvalues --- 0.22021 0.22657 0.22838 0.22968 0.23855 Eigenvalues --- 0.23986 0.24435 0.24599 0.24780 0.25004 Eigenvalues --- 0.25044 0.25517 0.25759 0.26033 0.28090 Eigenvalues --- 0.29588 0.29842 0.30677 0.30780 0.32375 Eigenvalues --- 0.33209 0.34367 0.34589 0.34785 0.35011 Eigenvalues --- 0.35064 0.35181 0.35275 0.35347 0.35419 Eigenvalues --- 0.35435 0.35472 0.35659 0.35711 0.35793 Eigenvalues --- 0.36003 0.36300 0.37245 0.40822 0.41865 Eigenvalues --- 0.42493 0.42575 0.44413 0.45839 0.46622 Eigenvalues --- 0.46756 0.47877 0.48446 0.49177 0.50595 Eigenvalues --- 0.50875 0.51403 0.52328 0.52967 0.53517 Eigenvalues --- 0.55468 0.56397 0.56920 0.58487 0.61163 Eigenvalues --- 0.64823 0.69578 1.28596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-4.20490457D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.09846802D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29289 0.00000 0.00000 0.00000 0.00000 3.29289 R2 3.23998 0.00000 0.00000 0.00000 0.00000 3.23998 R3 2.53717 -0.00000 0.00000 -0.00000 -0.00000 2.53717 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 1.84804 0.00000 0.00000 0.00000 0.00000 1.84804 R6 2.60039 -0.00000 0.00000 0.00000 0.00000 2.60039 R7 2.56014 0.00000 0.00000 0.00000 0.00000 2.56015 R8 2.49946 0.00000 0.00000 -0.00000 -0.00000 2.49946 R9 2.55993 -0.00000 0.00000 0.00000 0.00000 2.55993 R10 2.49640 -0.00000 0.00000 -0.00000 -0.00000 2.49640 R11 2.53327 -0.00000 0.00000 0.00000 0.00000 2.53327 R12 2.74564 -0.00000 0.00000 -0.00000 -0.00000 2.74564 R13 2.45953 0.00000 0.00000 0.00000 0.00000 2.45953 R14 2.60212 -0.00000 0.00000 -0.00000 -0.00000 2.60212 R15 2.19177 -0.00000 0.00000 -0.00000 -0.00000 2.19177 R16 2.04131 -0.00000 0.00000 0.00000 0.00000 2.04131 R17 2.04008 0.00000 0.00000 0.00000 0.00000 2.04008 R18 2.86817 -0.00000 0.00000 0.00000 0.00000 2.86817 R19 2.05287 -0.00000 0.00000 0.00000 0.00000 2.05287 R20 2.06538 0.00000 0.00000 0.00000 0.00000 2.06538 R21 2.97083 -0.00000 0.00000 -0.00000 -0.00000 2.97083 R22 2.77605 -0.00000 0.00000 0.00000 0.00000 2.77605 R23 2.79507 0.00000 0.00000 0.00000 0.00000 2.79507 R24 2.77683 0.00000 0.00000 0.00000 0.00000 2.77683 R25 2.99444 -0.00000 0.00000 0.00000 0.00000 2.99445 R26 2.54456 0.00000 0.00000 -0.00000 -0.00000 2.54456 R27 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R28 2.73732 -0.00000 0.00000 0.00000 0.00000 2.73732 R29 2.55281 -0.00000 0.00000 -0.00000 -0.00000 2.55281 R30 2.05702 -0.00000 0.00000 -0.00000 -0.00000 2.05702 R31 2.52553 -0.00000 0.00000 -0.00000 -0.00000 2.52553 R32 2.79147 0.00000 0.00000 0.00000 0.00000 2.79147 R33 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 R34 2.58399 -0.00000 0.00000 -0.00000 -0.00000 2.58399 R35 2.04106 -0.00000 0.00000 0.00000 0.00000 2.04106 R36 2.78907 -0.00000 0.00000 -0.00000 -0.00000 2.78907 R37 2.64653 -0.00000 0.00000 -0.00000 -0.00000 2.64653 R38 2.64549 -0.00000 0.00000 -0.00000 -0.00000 2.64549 R39 2.61821 0.00000 0.00000 0.00000 0.00000 2.61821 R40 2.04908 -0.00000 0.00000 0.00000 0.00000 2.04908 R41 2.64502 0.00000 0.00000 0.00000 0.00000 2.64502 R42 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 R43 2.64383 0.00000 0.00000 0.00000 0.00000 2.64383 R44 2.71249 0.00000 0.00000 0.00000 0.00000 2.71249 R45 2.61926 0.00000 0.00000 -0.00000 -0.00000 2.61926 R46 2.04859 0.00000 0.00000 0.00000 0.00000 2.04859 R47 2.04720 -0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.55395 -0.00000 0.00000 -0.00000 -0.00000 1.55395 A2 1.86583 0.00000 0.00000 0.00000 0.00000 1.86584 A3 1.79405 -0.00000 0.00000 -0.00000 -0.00000 1.79405 A4 1.79344 0.00000 0.00000 -0.00000 -0.00000 1.79344 A5 1.90991 0.00000 0.00000 -0.00000 -0.00000 1.90991 A6 2.09551 -0.00000 0.00000 -0.00000 -0.00000 2.09551 A7 2.27751 0.00000 0.00000 0.00000 0.00000 2.27751 A8 1.94977 0.00000 0.00000 -0.00000 -0.00000 1.94977 A9 2.00075 0.00000 0.00000 0.00000 0.00000 2.00075 A10 2.15859 -0.00000 0.00000 -0.00000 -0.00000 2.15859 A11 2.12384 -0.00000 0.00000 0.00000 0.00000 2.12384 A12 1.92659 0.00000 0.00000 0.00000 0.00000 1.92659 A13 2.21247 -0.00000 0.00000 -0.00000 -0.00000 2.21247 A14 2.14412 -0.00000 0.00000 -0.00000 -0.00000 2.14412 A15 1.92537 0.00000 0.00000 0.00000 0.00000 1.92537 A16 1.88917 0.00000 0.00000 -0.00000 -0.00000 1.88917 A17 1.90511 -0.00000 0.00000 -0.00000 -0.00000 1.90510 A18 1.96091 -0.00000 0.00000 -0.00000 -0.00000 1.96091 A19 1.87636 0.00000 0.00000 0.00000 0.00000 1.87637 A20 1.90636 0.00000 0.00000 -0.00000 -0.00000 1.90636 A21 1.97522 0.00000 0.00000 0.00000 0.00000 1.97522 A22 2.00703 0.00000 0.00000 0.00000 0.00000 2.00703 A23 2.00702 0.00000 0.00000 0.00000 0.00000 2.00702 A24 2.11542 -0.00000 0.00000 -0.00000 -0.00000 2.11542 A25 2.11061 -0.00000 0.00000 -0.00000 -0.00000 2.11061 A26 2.02758 0.00000 0.00000 0.00000 0.00000 2.02758 A27 2.16568 0.00000 0.00000 0.00000 0.00000 2.16569 A28 1.94970 -0.00000 0.00000 -0.00000 -0.00000 1.94970 A29 2.07594 0.00000 0.00000 -0.00000 -0.00000 2.07594 A30 2.09361 -0.00000 0.00000 -0.00000 -0.00000 2.09360 A31 2.09889 -0.00000 0.00000 -0.00000 -0.00000 2.09889 A32 2.08227 0.00000 0.00000 -0.00000 -0.00000 2.08227 A33 2.10190 0.00000 0.00000 0.00000 0.00000 2.10190 A34 2.10872 -0.00000 0.00000 0.00000 0.00000 2.10872 A35 2.07580 0.00000 0.00000 0.00000 0.00000 2.07580 A36 2.08248 -0.00000 0.00000 -0.00000 -0.00000 2.08248 A37 2.03575 0.00000 0.00000 -0.00000 -0.00000 2.03575 A38 2.06335 -0.00000 0.00000 0.00000 0.00000 2.06336 A39 2.16898 0.00000 0.00000 0.00000 0.00000 2.16898 A40 2.12818 0.00000 0.00000 0.00000 0.00000 2.12818 A41 2.06145 0.00000 0.00000 0.00000 0.00000 2.06145 A42 2.11561 0.00000 0.00000 0.00000 0.00000 2.11561 A43 2.10084 -0.00000 0.00000 -0.00000 -0.00000 2.10084 A44 2.19279 0.00000 0.00000 0.00000 0.00000 2.19279 A45 2.02782 0.00000 0.00000 0.00000 0.00000 2.02782 A46 2.13211 -0.00000 0.00000 -0.00000 -0.00000 2.13210 A47 1.92843 -0.00000 0.00000 0.00000 0.00000 1.92843 A48 1.94508 -0.00000 0.00000 0.00000 0.00000 1.94508 A49 1.99223 -0.00000 0.00000 -0.00000 -0.00000 1.99223 A50 2.19564 0.00000 0.00000 0.00000 0.00000 2.19564 A51 2.09522 -0.00000 0.00000 -0.00000 -0.00000 2.09522 A52 1.93193 0.00000 0.00000 0.00000 0.00000 1.93193 A53 2.10260 -0.00000 0.00000 0.00000 0.00000 2.10261 A54 2.24859 -0.00000 0.00000 -0.00000 -0.00000 2.24859 A55 1.99686 0.00000 0.00000 0.00000 0.00000 1.99686 A56 2.07788 -0.00000 0.00000 -0.00000 -0.00000 2.07788 A57 2.20841 0.00000 0.00000 -0.00000 -0.00000 2.20841 A58 2.11860 0.00000 0.00000 -0.00000 -0.00000 2.11860 A59 2.08773 -0.00000 0.00000 -0.00000 -0.00000 2.08773 A60 2.07686 0.00000 0.00000 0.00000 0.00000 2.07686 A61 2.10765 0.00000 0.00000 -0.00000 -0.00000 2.10765 A62 2.10217 0.00000 0.00000 -0.00000 -0.00000 2.10217 A63 2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 A64 2.08883 -0.00000 0.00000 -0.00000 -0.00000 2.08883 A65 2.09943 0.00000 0.00000 0.00000 0.00000 2.09943 A66 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A67 2.09649 -0.00000 0.00000 0.00000 0.00000 2.09649 A68 2.09259 0.00000 0.00000 -0.00000 -0.00000 2.09259 A69 2.09410 0.00000 0.00000 -0.00000 -0.00000 2.09410 A70 2.08892 -0.00000 0.00000 -0.00000 -0.00000 2.08892 A71 2.09471 -0.00000 0.00000 -0.00000 -0.00000 2.09471 A72 2.09956 0.00000 0.00000 0.00000 0.00000 2.09956 A73 2.10759 0.00000 0.00000 0.00000 0.00000 2.10759 A74 2.07937 -0.00000 0.00000 -0.00000 -0.00000 2.07937 A75 2.09622 -0.00000 0.00000 -0.00000 -0.00000 2.09622 A76 3.14138 -0.00000 0.00000 -0.00000 -0.00000 3.14138 A77 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00733 -0.00000 0.00000 -0.00000 -0.00000 0.00733 D2 3.13356 -0.00000 0.00000 -0.00000 -0.00000 3.13356 D3 -0.00838 0.00000 0.00000 0.00000 0.00000 -0.00838 D4 3.12251 -0.00000 0.00000 -0.00000 -0.00000 3.12251 D5 -0.85005 0.00000 0.00000 0.00001 0.00001 -0.85004 D6 1.68446 0.00000 0.00000 0.00002 0.00002 1.68448 D7 2.90724 0.00000 0.00000 0.00002 0.00002 2.90726 D8 -0.00806 0.00000 0.00000 -0.00000 -0.00000 -0.00806 D9 3.13424 0.00000 0.00000 0.00000 0.00000 3.13425 D10 0.00716 0.00000 0.00000 0.00000 0.00000 0.00716 D11 -3.13135 -0.00000 0.00000 -0.00000 -0.00000 -3.13135 D12 -0.00068 0.00000 0.00000 0.00000 0.00000 -0.00068 D13 3.11911 0.00000 0.00000 0.00000 0.00000 3.11911 D14 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D15 -3.13676 -0.00000 0.00000 -0.00000 -0.00000 -3.13676 D16 -0.00433 -0.00000 0.00000 -0.00000 -0.00000 -0.00433 D17 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13432 D18 -3.12111 -0.00000 0.00000 -0.00000 -0.00000 -3.12111 D19 0.01754 -0.00000 0.00000 0.00000 0.00000 0.01754 D20 -0.84123 -0.00000 0.00000 -0.00002 -0.00002 -0.84125 D21 -2.99319 -0.00000 0.00000 -0.00002 -0.00002 -2.99321 D22 1.21680 -0.00000 0.00000 -0.00001 -0.00001 1.21678 D23 2.27333 -0.00000 0.00000 -0.00002 -0.00002 2.27331 D24 0.12137 -0.00000 0.00000 -0.00002 -0.00002 0.12135 D25 -1.95183 -0.00000 0.00000 -0.00002 -0.00002 -1.95184 D26 -0.00409 0.00000 0.00000 0.00000 0.00000 -0.00409 D27 -3.13128 -0.00000 0.00000 -0.00000 -0.00000 -3.13128 D28 -0.00265 0.00000 0.00000 0.00000 0.00000 -0.00265 D29 -3.13507 0.00000 0.00000 0.00000 0.00000 -3.13507 D30 1.17320 -0.00000 0.00000 -0.00001 -0.00001 1.17319 D31 -1.31926 -0.00000 0.00000 -0.00001 -0.00001 -1.31927 D32 -2.62473 -0.00000 0.00000 -0.00001 -0.00001 -2.62474 D33 -3.00036 -0.00000 0.00000 -0.00001 -0.00001 -3.00037 D34 0.79037 -0.00000 0.00000 -0.00001 -0.00001 0.79036 D35 -0.51510 0.00000 0.00000 -0.00001 -0.00001 -0.51512 D36 -0.90243 -0.00000 0.00000 -0.00001 -0.00001 -0.90244 D37 2.88830 -0.00000 0.00000 -0.00001 -0.00001 2.88829 D38 1.58283 0.00000 0.00000 -0.00001 -0.00001 1.58282 D39 -0.03395 -0.00000 0.00000 0.00001 0.00001 -0.03395 D40 -2.58420 -0.00000 0.00000 -0.00000 -0.00000 -2.58420 D41 2.44759 0.00000 0.00000 0.00001 0.00001 2.44760 D42 -0.10266 0.00000 0.00000 0.00000 0.00000 -0.10266 D43 0.07933 -0.00000 0.00000 -0.00001 -0.00001 0.07932 D44 2.67346 -0.00000 0.00000 -0.00000 -0.00000 2.67345 D45 -2.39485 -0.00000 0.00000 -0.00001 -0.00001 -2.39486 D46 0.19927 -0.00000 0.00000 -0.00000 -0.00000 0.19927 D47 -2.89191 -0.00000 0.00000 -0.00002 -0.00002 -2.89193 D48 0.26650 -0.00000 0.00000 -0.00002 -0.00002 0.26648 D49 -0.27041 -0.00000 0.00000 -0.00001 -0.00001 -0.27042 D50 2.88800 0.00000 0.00000 -0.00001 -0.00001 2.88799 D51 2.28728 -0.00000 0.00000 -0.00002 -0.00002 2.28725 D52 -0.83750 -0.00000 0.00000 -0.00002 -0.00002 -0.83752 D53 0.05088 0.00000 0.00000 0.00002 0.00002 0.05090 D54 3.08346 0.00000 0.00000 0.00002 0.00002 3.08348 D55 -2.52203 -0.00000 0.00000 0.00001 0.00001 -2.52202 D56 0.51055 0.00000 0.00000 0.00001 0.00001 0.51056 D57 1.21011 0.00000 0.00000 0.00003 0.00003 1.21013 D58 -2.04050 0.00000 0.00000 0.00002 0.00002 -2.04048 D59 -0.22673 -0.00000 0.00000 0.00000 0.00000 -0.22673 D60 -2.56738 0.00000 0.00000 0.00001 0.00001 -2.56737 D61 2.28237 -0.00000 0.00000 -0.00001 -0.00001 2.28237 D62 -0.05827 -0.00000 0.00000 -0.00001 -0.00001 -0.05828 D63 3.13135 0.00000 0.00000 0.00000 0.00000 3.13135 D64 -0.20465 -0.00000 0.00000 0.00000 0.00000 -0.20465 D65 -0.02725 0.00000 0.00000 0.00000 0.00000 -0.02725 D66 2.91993 -0.00000 0.00000 0.00000 0.00000 2.91993 D67 -2.84012 0.00000 0.00000 0.00000 0.00000 -2.84011 D68 0.47927 0.00000 0.00000 0.00001 0.00001 0.47927 D69 0.49219 0.00000 0.00000 0.00000 0.00000 0.49220 D70 -2.47161 0.00000 0.00000 0.00001 0.00001 -2.47160 D71 -0.25770 -0.00000 0.00000 -0.00000 -0.00000 -0.25770 D72 2.69418 -0.00000 0.00000 -0.00001 -0.00001 2.69417 D73 2.77575 0.00000 0.00000 -0.00001 -0.00001 2.77574 D74 -0.25340 -0.00000 0.00000 -0.00001 -0.00001 -0.25340 D75 -0.06647 0.00000 0.00000 0.00002 0.00002 -0.06645 D76 3.05892 0.00000 0.00000 0.00002 0.00002 3.05894 D77 1.26684 0.00000 0.00000 0.00001 0.00001 1.26685 D78 -1.89095 0.00000 0.00000 0.00001 0.00001 -1.89094 D79 -2.68233 -0.00000 0.00000 0.00001 0.00001 -2.68232 D80 0.44307 0.00000 0.00000 0.00001 0.00001 0.44308 D81 0.00812 -0.00000 0.00000 -0.00000 -0.00000 0.00812 D82 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D83 -3.12163 0.00000 0.00000 0.00000 0.00000 -3.12163 D84 0.00998 -0.00000 0.00000 0.00000 0.00000 0.00999 D85 -2.95342 0.00000 0.00000 0.00002 0.00002 -2.95340 D86 0.18857 0.00000 0.00000 0.00002 0.00002 0.18860 D87 0.19857 0.00000 0.00000 0.00003 0.00003 0.19859 D88 -2.94262 0.00000 0.00000 0.00003 0.00003 -2.94260 D89 -3.13238 0.00000 0.00000 0.00000 0.00000 -3.13237 D90 0.02164 0.00000 0.00000 0.00000 0.00000 0.02164 D91 0.00882 -0.00000 0.00000 0.00000 0.00000 0.00882 D92 -3.12035 0.00000 0.00000 0.00000 0.00000 -3.12035 D93 3.13435 -0.00000 0.00000 -0.00000 -0.00000 3.13435 D94 -0.00620 0.00000 0.00000 -0.00000 -0.00000 -0.00620 D95 -0.00685 -0.00000 0.00000 -0.00000 -0.00000 -0.00685 D96 3.13579 0.00000 0.00000 -0.00000 -0.00000 3.13578 D97 -0.00478 0.00000 0.00000 -0.00000 -0.00000 -0.00478 D98 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D99 3.12459 0.00000 0.00000 -0.00000 -0.00000 3.12459 D100 -0.01075 -0.00000 0.00000 -0.00000 -0.00000 -0.01075 D101 -0.00133 -0.00000 0.00000 -0.00000 -0.00000 -0.00133 D102 -3.13955 -0.00000 0.00000 0.00000 0.00000 -3.13955 D103 3.13403 -0.00000 0.00000 -0.00000 -0.00000 3.13403 D104 -0.00419 -0.00000 0.00000 -0.00000 -0.00000 -0.00419 D105 0.00326 -0.00000 0.00000 0.00000 0.00000 0.00326 D106 -3.14004 -0.00000 0.00000 0.00000 0.00000 -3.14004 D107 3.14148 -0.00000 0.00000 -0.00000 -0.00000 3.14148 D108 -0.00183 -0.00000 0.00000 -0.00000 -0.00000 -0.00183 D109 0.00088 0.00000 0.00000 0.00000 0.00000 0.00088 D110 3.14142 -0.00000 0.00000 0.00000 0.00000 3.14142 D111 -3.13899 0.00000 0.00000 0.00000 0.00000 -3.13899 D112 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.885804D-11 Optimization stopped. -- Number of steps exceeded, NStep= 246 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,22) 1.7425 -DE/DX = 0.0 ! ! R2 R(1,23) 1.7145 -DE/DX = 0.0 ! ! R3 R(2,17) 1.3426 -DE/DX = 0.0 ! ! R4 R(3,20) 1.3505 -DE/DX = 0.0 ! ! R5 R(4,5) 0.9779 -DE/DX = 0.0 ! ! R6 R(4,14) 1.3761 -DE/DX = 0.0 ! ! R7 R(6,11) 1.3548 -DE/DX = 0.0 ! ! R8 R(6,12) 1.3227 -DE/DX = 0.0 ! ! R9 R(7,8) 1.3547 -DE/DX = 0.0 ! ! R10 R(7,11) 1.321 -DE/DX = 0.0 ! ! R11 R(8,12) 1.3405 -DE/DX = 0.0 ! ! R12 R(8,13) 1.4529 -DE/DX = 0.0 ! ! R13 R(9,22) 1.3015 -DE/DX = 0.0 ! ! R14 R(9,24) 1.377 -DE/DX = 0.0 ! ! R15 R(10,31) 1.1598 -DE/DX = 0.0 ! ! R16 R(11,32) 1.0802 -DE/DX = 0.0 ! ! R17 R(12,33) 1.0796 -DE/DX = 0.0 ! ! R18 R(13,14) 1.5178 -DE/DX = 0.0 ! ! R19 R(13,42) 1.0863 -DE/DX = 0.0 ! ! R20 R(13,43) 1.093 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5721 -DE/DX = 0.0 ! ! R22 R(14,21) 1.469 -DE/DX = 0.0 ! ! R23 R(15,16) 1.4791 -DE/DX = 0.0 ! ! R24 R(15,20) 1.4694 -DE/DX = 0.0 ! ! R25 R(15,21) 1.5846 -DE/DX = 0.0 ! ! R26 R(16,17) 1.3465 -DE/DX = 0.0 ! ! R27 R(16,34) 1.082 -DE/DX = 0.0 ! ! R28 R(17,18) 1.4485 -DE/DX = 0.0 ! ! R29 R(18,19) 1.3509 -DE/DX = 0.0 ! ! R30 R(18,35) 1.0885 -DE/DX = 0.0 ! ! R31 R(19,20) 1.3365 -DE/DX = 0.0 ! ! R32 R(21,22) 1.4772 -DE/DX = 0.0 ! ! R33 R(21,36) 1.0851 -DE/DX = 0.0 ! ! R34 R(23,24) 1.3674 -DE/DX = 0.0 ! ! R35 R(23,37) 1.0801 -DE/DX = 0.0 ! ! R36 R(24,25) 1.4759 -DE/DX = 0.0 ! ! R37 R(25,26) 1.4005 -DE/DX = 0.0 ! ! R38 R(25,30) 1.3999 -DE/DX = 0.0 ! ! R39 R(26,27) 1.3855 -DE/DX = 0.0 ! ! R40 R(26,38) 1.0843 -DE/DX = 0.0 ! ! R41 R(27,28) 1.3997 -DE/DX = 0.0 ! ! R42 R(27,39) 1.084 -DE/DX = 0.0 ! ! R43 R(28,29) 1.3991 -DE/DX = 0.0 ! ! R44 R(28,31) 1.4354 -DE/DX = 0.0 ! ! R45 R(29,30) 1.3861 -DE/DX = 0.0 ! ! R46 R(29,40) 1.0841 -DE/DX = 0.0 ! ! R47 R(30,41) 1.0833 -DE/DX = 0.0 ! ! A1 A(22,1,23) 89.0345 -DE/DX = 0.0 ! ! A2 A(5,4,14) 106.9045 -DE/DX = 0.0 ! ! A3 A(11,6,12) 102.7914 -DE/DX = 0.0 ! ! A4 A(8,7,11) 102.7567 -DE/DX = 0.0 ! ! A5 A(7,8,12) 109.4298 -DE/DX = 0.0 ! ! A6 A(7,8,13) 120.0639 -DE/DX = 0.0 ! ! A7 A(12,8,13) 130.4917 -DE/DX = 0.0 ! ! A8 A(22,9,24) 111.7139 -DE/DX = 0.0 ! ! A9 A(6,11,7) 114.6344 -DE/DX = 0.0 ! ! A10 A(6,11,32) 123.6783 -DE/DX = 0.0 ! ! A11 A(7,11,32) 121.6873 -DE/DX = 0.0 ! ! A12 A(6,12,8) 110.3857 -DE/DX = 0.0 ! ! A13 A(6,12,33) 126.765 -DE/DX = 0.0 ! ! A14 A(8,12,33) 122.849 -DE/DX = 0.0 ! ! A15 A(8,13,14) 110.3154 -DE/DX = 0.0 ! ! A16 A(8,13,42) 108.2415 -DE/DX = 0.0 ! ! A17 A(8,13,43) 109.1545 -DE/DX = 0.0 ! ! A18 A(14,13,42) 112.3519 -DE/DX = 0.0 ! ! A19 A(14,13,43) 107.5078 -DE/DX = 0.0 ! ! A20 A(42,13,43) 109.2265 -DE/DX = 0.0 ! ! A21 A(4,14,13) 113.1717 -DE/DX = 0.0 ! ! A22 A(4,14,15) 114.9942 -DE/DX = 0.0 ! ! A23 A(4,14,21) 114.9937 -DE/DX = 0.0 ! ! A24 A(13,14,15) 121.2045 -DE/DX = 0.0 ! ! A25 A(13,14,21) 120.9288 -DE/DX = 0.0 ! ! A26 A(14,15,16) 116.1717 -DE/DX = 0.0 ! ! A27 A(14,15,20) 124.0847 -DE/DX = 0.0 ! ! A28 A(16,15,20) 111.7097 -DE/DX = 0.0 ! ! A29 A(16,15,21) 118.9424 -DE/DX = 0.0 ! ! A30 A(20,15,21) 119.9547 -DE/DX = 0.0 ! ! A31 A(15,16,17) 120.2573 -DE/DX = 0.0 ! ! A32 A(15,16,34) 119.3054 -DE/DX = 0.0 ! ! A33 A(17,16,34) 120.4303 -DE/DX = 0.0 ! ! A34 A(2,17,16) 120.8208 -DE/DX = 0.0 ! ! A35 A(2,17,18) 118.9343 -DE/DX = 0.0 ! ! A36 A(16,17,18) 119.3173 -DE/DX = 0.0 ! ! A37 A(17,18,19) 116.6399 -DE/DX = 0.0 ! ! A38 A(17,18,35) 118.2216 -DE/DX = 0.0 ! ! A39 A(19,18,35) 124.2732 -DE/DX = 0.0 ! ! A40 A(18,19,20) 121.9357 -DE/DX = 0.0 ! ! A41 A(3,20,15) 118.1124 -DE/DX = 0.0 ! ! A42 A(3,20,19) 121.2154 -DE/DX = 0.0 ! ! A43 A(15,20,19) 120.369 -DE/DX = 0.0 ! ! A44 A(14,21,22) 125.6374 -DE/DX = 0.0 ! ! A45 A(14,21,36) 116.1854 -DE/DX = 0.0 ! ! A46 A(15,21,22) 122.1606 -DE/DX = 0.0 ! ! A47 A(15,21,36) 110.4909 -DE/DX = 0.0 ! ! A48 A(22,21,36) 111.4451 -DE/DX = 0.0 ! ! A49 A(1,22,9) 114.1462 -DE/DX = 0.0 ! ! A50 A(1,22,21) 125.8009 -DE/DX = 0.0 ! ! A51 A(9,22,21) 120.0472 -DE/DX = 0.0 ! ! A52 A(1,23,24) 110.6913 -DE/DX = 0.0 ! ! A53 A(1,23,37) 120.4704 -DE/DX = 0.0 ! ! A54 A(24,23,37) 128.835 -DE/DX = 0.0 ! ! A55 A(9,24,23) 114.4115 -DE/DX = 0.0 ! ! A56 A(9,24,25) 119.0538 -DE/DX = 0.0 ! ! A57 A(23,24,25) 126.5323 -DE/DX = 0.0 ! ! A58 A(24,25,26) 121.3867 -DE/DX = 0.0 ! ! A59 A(24,25,30) 119.6181 -DE/DX = 0.0 ! ! A60 A(26,25,30) 118.9951 -DE/DX = 0.0 ! ! A61 A(25,26,27) 120.7594 -DE/DX = 0.0 ! ! A62 A(25,26,38) 120.4452 -DE/DX = 0.0 ! ! A63 A(27,26,38) 118.7916 -DE/DX = 0.0 ! ! A64 A(26,27,28) 119.681 -DE/DX = 0.0 ! ! A65 A(26,27,39) 120.2888 -DE/DX = 0.0 ! ! A66 A(28,27,39) 120.0293 -DE/DX = 0.0 ! ! A67 A(27,28,29) 120.1202 -DE/DX = 0.0 ! ! A68 A(27,28,31) 119.8964 -DE/DX = 0.0 ! ! A69 A(29,28,31) 119.9831 -DE/DX = 0.0 ! ! A70 A(28,29,30) 119.6865 -DE/DX = 0.0 ! ! A71 A(28,29,40) 120.0178 -DE/DX = 0.0 ! ! A72 A(30,29,40) 120.2957 -DE/DX = 0.0 ! ! A73 A(25,30,29) 120.7559 -DE/DX = 0.0 ! ! A74 A(25,30,41) 119.1392 -DE/DX = 0.0 ! ! A75 A(29,30,41) 120.1048 -DE/DX = 0.0 ! ! A76 L(10,31,28,39,-1) 179.9876 -DE/DX = 0.0 ! ! A77 L(10,31,28,39,-2) 179.9996 -DE/DX = 0.0 ! ! D1 D(23,1,22,9) 0.42 -DE/DX = 0.0 ! ! D2 D(23,1,22,21) 179.5395 -DE/DX = 0.0 ! ! D3 D(22,1,23,24) -0.48 -DE/DX = 0.0 ! ! D4 D(22,1,23,37) 178.9066 -DE/DX = 0.0 ! ! D5 D(5,4,14,13) -48.7038 -DE/DX = 0.0 ! ! D6 D(5,4,14,15) 96.5135 -DE/DX = 0.0 ! ! D7 D(5,4,14,21) 166.5735 -DE/DX = 0.0 ! ! D8 D(12,6,11,7) -0.4619 -DE/DX = 0.0 ! ! D9 D(12,6,11,32) 179.579 -DE/DX = 0.0 ! ! D10 D(11,6,12,8) 0.4104 -DE/DX = 0.0 ! ! D11 D(11,6,12,33) -179.4129 -DE/DX = 0.0 ! ! D12 D(11,7,8,12) -0.0392 -DE/DX = 0.0 ! ! D13 D(11,7,8,13) 178.7117 -DE/DX = 0.0 ! ! D14 D(8,7,11,6) 0.317 -DE/DX = 0.0 ! ! D15 D(8,7,11,32) -179.723 -DE/DX = 0.0 ! ! D16 D(7,8,12,6) -0.2482 -DE/DX = 0.0 ! ! D17 D(7,8,12,33) 179.5833 -DE/DX = 0.0 ! ! D18 D(13,8,12,6) -178.8267 -DE/DX = 0.0 ! ! D19 D(13,8,12,33) 1.0048 -DE/DX = 0.0 ! ! D20 D(7,8,13,14) -48.1999 -DE/DX = 0.0 ! ! D21 D(7,8,13,42) -171.498 -DE/DX = 0.0 ! ! D22 D(7,8,13,43) 69.7166 -DE/DX = 0.0 ! ! D23 D(12,8,13,14) 130.2511 -DE/DX = 0.0 ! ! D24 D(12,8,13,42) 6.953 -DE/DX = 0.0 ! ! D25 D(12,8,13,43) -111.8324 -DE/DX = 0.0 ! ! D26 D(24,9,22,1) -0.2343 -DE/DX = 0.0 ! ! D27 D(24,9,22,21) -179.4094 -DE/DX = 0.0 ! ! D28 D(22,9,24,23) -0.1519 -DE/DX = 0.0 ! ! D29 D(22,9,24,25) -179.6262 -DE/DX = 0.0 ! ! D30 D(8,13,14,4) 67.2187 -DE/DX = 0.0 ! ! D31 D(8,13,14,15) -75.5885 -DE/DX = 0.0 ! ! D32 D(8,13,14,21) -150.3866 -DE/DX = 0.0 ! ! D33 D(42,13,14,4) -171.9087 -DE/DX = 0.0 ! ! D34 D(42,13,14,15) 45.2841 -DE/DX = 0.0 ! ! D35 D(42,13,14,21) -29.514 -DE/DX = 0.0 ! ! D36 D(43,13,14,4) -51.706 -DE/DX = 0.0 ! ! D37 D(43,13,14,15) 165.4868 -DE/DX = 0.0 ! ! D38 D(43,13,14,21) 90.6886 -DE/DX = 0.0 ! ! D39 D(4,14,15,16) -1.945 -DE/DX = 0.0 ! ! D40 D(4,14,15,20) -148.0638 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) 140.237 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) -5.8818 -DE/DX = 0.0 ! ! D43 D(4,14,21,22) 4.5449 -DE/DX = 0.0 ! ! D44 D(4,14,21,36) 153.1776 -DE/DX = 0.0 ! ! D45 D(13,14,21,22) -137.2153 -DE/DX = 0.0 ! ! D46 D(13,14,21,36) 11.4175 -DE/DX = 0.0 ! ! D47 D(14,15,16,17) -165.6953 -DE/DX = 0.0 ! ! D48 D(14,15,16,34) 15.2682 -DE/DX = 0.0 ! ! D49 D(20,15,16,17) -15.494 -DE/DX = 0.0 ! ! D50 D(20,15,16,34) 165.4696 -DE/DX = 0.0 ! ! D51 D(21,15,16,17) 131.05 -DE/DX = 0.0 ! ! D52 D(21,15,16,34) -47.9864 -DE/DX = 0.0 ! ! D53 D(14,15,20,3) 2.9163 -DE/DX = 0.0 ! ! D54 D(14,15,20,19) 176.6702 -DE/DX = 0.0 ! ! D55 D(16,15,20,3) -144.501 -DE/DX = 0.0 ! ! D56 D(16,15,20,19) 29.2529 -DE/DX = 0.0 ! ! D57 D(21,15,20,3) 69.3354 -DE/DX = 0.0 ! ! D58 D(21,15,20,19) -116.9107 -DE/DX = 0.0 ! ! D59 D(16,15,21,22) -12.9907 -DE/DX = 0.0 ! ! D60 D(16,15,21,36) -147.0996 -DE/DX = 0.0 ! ! D61 D(20,15,21,22) 130.7699 -DE/DX = 0.0 ! ! D62 D(20,15,21,36) -3.339 -DE/DX = 0.0 ! ! D63 D(15,16,17,2) 179.4132 -DE/DX = 0.0 ! ! D64 D(15,16,17,18) -11.7255 -DE/DX = 0.0 ! ! D65 D(34,16,17,2) -1.5614 -DE/DX = 0.0 ! ! D66 D(34,16,17,18) 167.2999 -DE/DX = 0.0 ! ! D67 D(2,17,18,19) -162.7266 -DE/DX = 0.0 ! ! D68 D(2,17,18,35) 27.4603 -DE/DX = 0.0 ! ! D69 D(16,17,18,19) 28.2008 -DE/DX = 0.0 ! ! D70 D(16,17,18,35) -141.6123 -DE/DX = 0.0 ! ! D71 D(17,18,19,20) -14.7654 -DE/DX = 0.0 ! ! D72 D(35,18,19,20) 154.3647 -DE/DX = 0.0 ! ! D73 D(18,19,20,3) 159.0384 -DE/DX = 0.0 ! ! D74 D(18,19,20,15) -14.519 -DE/DX = 0.0 ! ! D75 D(14,21,22,1) -3.8076 -DE/DX = 0.0 ! ! D76 D(14,21,22,9) 175.2643 -DE/DX = 0.0 ! ! D77 D(15,21,22,1) 72.5854 -DE/DX = 0.0 ! ! D78 D(15,21,22,9) -108.3427 -DE/DX = 0.0 ! ! D79 D(36,21,22,1) -153.6854 -DE/DX = 0.0 ! ! D80 D(36,21,22,9) 25.3865 -DE/DX = 0.0 ! ! D81 D(1,23,24,9) 0.4653 -DE/DX = 0.0 ! ! D82 D(1,23,24,25) 179.8934 -DE/DX = 0.0 ! ! D83 D(37,23,24,9) -178.8559 -DE/DX = 0.0 ! ! D84 D(37,23,24,25) 0.5721 -DE/DX = 0.0 ! ! D85 D(9,24,25,26) -169.2173 -DE/DX = 0.0 ! ! D86 D(9,24,25,30) 10.8058 -DE/DX = 0.0 ! ! D87 D(23,24,25,26) 11.3785 -DE/DX = 0.0 ! ! D88 D(23,24,25,30) -168.5984 -DE/DX = 0.0 ! ! D89 D(24,25,26,27) -179.4718 -DE/DX = 0.0 ! ! D90 D(24,25,26,38) 1.2401 -DE/DX = 0.0 ! ! D91 D(30,25,26,27) 0.5052 -DE/DX = 0.0 ! ! D92 D(30,25,26,38) -178.7829 -DE/DX = 0.0 ! ! D93 D(24,25,30,29) 179.5849 -DE/DX = 0.0 ! ! D94 D(24,25,30,41) -0.3553 -DE/DX = 0.0 ! ! D95 D(26,25,30,29) -0.3925 -DE/DX = 0.0 ! ! D96 D(26,25,30,41) 179.6672 -DE/DX = 0.0 ! ! D97 D(25,26,27,28) -0.2737 -DE/DX = 0.0 ! ! D98 D(25,26,27,39) -179.9155 -DE/DX = 0.0 ! ! D99 D(38,26,27,28) 179.0259 -DE/DX = 0.0 ! ! D100 D(38,26,27,39) -0.6159 -DE/DX = 0.0 ! ! D101 D(26,27,28,29) -0.0761 -DE/DX = 0.0 ! ! D102 D(26,27,28,31) -179.8828 -DE/DX = 0.0 ! ! D103 D(39,27,28,29) 179.5666 -DE/DX = 0.0 ! ! D104 D(39,27,28,31) -0.2401 -DE/DX = 0.0 ! ! D105 D(27,28,29,30) 0.187 -DE/DX = 0.0 ! ! D106 D(27,28,29,40) -179.9113 -DE/DX = 0.0 ! ! D107 D(31,28,29,30) 179.9936 -DE/DX = 0.0 ! ! D108 D(31,28,29,40) -0.1047 -DE/DX = 0.0 ! ! D109 D(28,29,30,25) 0.0506 -DE/DX = 0.0 ! ! D110 D(28,29,30,41) 179.9903 -DE/DX = 0.0 ! ! D111 D(40,29,30,25) -179.8509 -DE/DX = 0.0 ! ! D112 D(40,29,30,41) 0.0888 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.702867 5.253431 7.299978 2 9 0 -1.095083 8.018760 3.886656 3 9 0 3.921135 9.708286 4.018107 4 8 0 3.114600 5.637900 4.848977 5 1 0 3.291246 5.419318 3.912289 6 7 0 5.239014 7.464268 0.932072 7 7 0 4.373486 6.037470 2.444571 8 7 0 4.968088 7.082788 3.068149 9 7 0 2.058792 7.509275 8.470581 10 7 0 -0.511699 9.399500 15.388690 11 6 0 4.559895 6.315724 1.166693 12 6 0 5.473105 7.920340 2.151341 13 6 0 4.956316 7.167515 4.518558 14 6 0 3.554946 6.926150 5.049148 15 6 0 2.442634 8.032169 4.944379 16 6 0 1.083253 7.559954 4.602634 17 6 0 0.139085 8.436374 4.210759 18 6 0 0.379433 9.855976 4.369470 19 6 0 1.668191 10.259567 4.336116 20 6 0 2.682293 9.397533 4.456960 21 6 0 3.103873 7.548838 6.300877 22 6 0 2.323013 6.880687 7.361964 23 6 0 1.047565 5.474341 8.868856 24 6 0 1.335554 6.724877 9.341056 25 6 0 0.939870 7.282836 10.648889 26 6 0 0.403866 6.470881 11.656251 27 6 0 0.026668 7.010269 12.875423 28 6 0 0.187883 8.381325 13.106352 29 6 0 0.728880 9.202110 12.110867 30 6 0 1.100502 8.651704 10.894278 31 6 0 -0.199005 8.944591 14.368645 32 1 0 4.193088 5.666410 0.385217 33 1 0 5.989604 8.831728 2.412214 34 1 0 0.852068 6.506200 4.686070 35 1 0 -0.453336 10.488395 4.671857 36 1 0 3.744869 8.323854 6.708293 37 1 0 0.485847 4.683660 9.344115 38 1 0 0.287480 5.404407 11.498587 39 1 0 -0.386116 6.374516 13.650266 40 1 0 0.854339 10.263542 12.292025 41 1 0 1.519952 9.281013 10.118624 42 1 0 5.344807 8.140579 4.805508 43 1 0 5.602131 6.386939 4.928636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 5.208295 0.000000 3 F 5.961302 5.294735 0.000000 4 O 2.854508 4.931124 4.231889 0.000000 5 H 3.745251 5.098788 4.336265 0.977940 0.000000 6 N 7.611989 7.011264 4.036834 4.815693 4.105766 7 N 5.596598 5.992527 4.019393 2.743287 1.925501 8 N 5.649478 6.189349 2.981907 2.948638 2.508287 9 N 2.566286 5.587385 5.303630 4.211031 5.163805 10 N 9.355290 11.599292 12.208011 11.763725 12.728394 11 C 6.848961 6.502101 4.477505 4.013420 3.154570 12 C 6.916326 6.794269 3.014992 4.248449 3.757200 13 C 4.688811 6.143562 2.788829 2.416778 2.489219 14 C 3.360718 4.916092 2.989552 1.376067 1.905919 15 C 3.717188 3.692479 2.419362 2.488606 2.934678 16 C 3.602726 2.338435 3.607017 2.807373 3.151845 17 C 4.703170 1.342615 3.994844 4.134304 4.373537 18 C 5.614514 2.404718 3.562151 5.050072 5.326499 19 C 5.817824 3.585933 2.341110 4.869797 5.122689 20 C 5.120118 4.061383 1.350514 3.804656 4.061242 21 C 2.868783 4.866264 3.246871 2.399960 3.205513 22 C 1.742523 5.005633 4.661619 2.913113 3.869538 23 C 1.714526 5.990603 7.050777 4.523142 5.441019 24 C 2.542846 6.110041 6.627197 4.952302 5.916140 25 C 3.989467 7.100029 7.664073 6.408919 7.374513 26 C 4.706027 8.062839 9.010728 7.374341 8.331367 27 C 6.081258 9.114456 10.044811 8.708763 9.670903 28 C 6.767043 9.315592 9.914343 9.180212 10.145695 29 C 6.299632 8.506750 8.714326 8.433878 9.385729 30 C 4.982980 7.370752 7.506935 7.048778 7.999740 31 C 8.198037 10.560881 11.166576 10.608404 11.573450 32 H 7.361093 6.764495 5.441379 4.592288 3.648920 33 H 7.420955 7.282012 2.761487 4.940040 4.601728 34 H 3.020894 2.591969 4.485387 2.428895 2.780222 35 H 6.241880 2.669733 4.491320 6.024021 6.347784 36 H 3.734616 5.610691 3.030648 3.326957 4.057060 37 H 2.446277 6.588330 8.087919 5.294070 6.157612 38 H 4.433332 8.166261 9.363995 7.229415 8.159335 39 H 6.778409 9.926442 11.065484 9.500542 10.452922 40 H 7.123324 8.915690 8.841452 9.050099 9.981232 41 H 4.919312 6.875254 6.569974 6.601844 7.521220 42 H 5.274631 6.506252 2.259324 3.352479 3.524232 43 H 4.702379 6.971459 3.832252 2.599080 2.703598 6 7 8 9 10 6 N 0.000000 7 N 2.252231 0.000000 8 N 2.186722 1.354655 0.000000 9 N 8.181989 6.620937 6.150785 0.000000 10 N 15.678317 14.237925 13.681774 7.618439 0.000000 11 C 1.354770 1.321040 2.090585 7.811969 15.410904 12 C 1.322655 2.200078 1.340549 7.194393 14.602507 13 C 3.609829 2.432717 1.452929 4.912324 12.370963 14 C 4.480622 2.871164 2.438414 3.779512 11.382495 15 C 4.923501 3.735780 3.286256 3.585366 10.939896 16 C 5.545497 4.219103 4.204078 3.989393 11.057432 17 C 6.140363 5.177288 5.143639 4.763493 11.238206 18 C 6.414944 5.851383 5.517224 5.014614 11.064615 19 C 5.670272 5.359353 4.752787 4.981011 11.298276 20 C 4.764365 4.266131 3.537188 4.479221 11.388780 21 C 5.778412 4.332118 3.760722 2.408604 9.954178 22 C 7.084288 5.394090 5.047188 1.301525 8.877407 23 C 9.193509 7.256053 7.183718 2.306981 7.768295 24 C 9.300253 7.567236 7.257600 1.376982 6.865846 25 C 10.626951 8.980618 8.586861 2.459327 5.390087 26 C 11.805655 10.039959 9.744847 3.737049 4.831788 27 C 13.039107 11.342127 10.982054 4.876594 3.509242 28 C 13.212419 11.691300 11.193841 5.074559 2.595219 29 C 12.178952 10.804415 10.209464 4.229189 3.510288 30 C 10.852781 9.431023 8.869499 2.845659 4.833025 31 C 14.570686 13.097426 12.564488 6.476491 1.159833 32 H 2.150652 2.100279 3.131275 8.562972 16.160916 33 H 2.150385 3.228120 2.128975 7.341932 14.525090 34 H 5.852836 4.200525 4.460016 4.096933 11.170368 35 H 7.452127 6.933235 6.600142 5.442080 10.772168 36 H 6.027943 4.878733 4.035735 2.571391 9.727521 37 H 10.054195 8.034317 8.076760 3.349824 7.731180 38 H 11.849555 9.953463 9.787612 4.091068 5.633148 39 H 13.949269 12.179286 11.880671 5.839041 3.491192 40 H 12.494392 11.279026 10.588673 4.862112 3.493131 41 H 10.075948 8.806493 8.150523 2.479002 5.649358 42 H 3.933458 3.307651 2.068635 4.962781 12.160892 43 H 4.155119 2.793255 2.085096 5.134225 12.484678 11 12 13 14 15 11 C 0.000000 12 C 2.092433 0.000000 13 C 3.481048 2.537229 0.000000 14 C 4.056600 3.614558 1.517768 0.000000 15 C 4.658314 4.122780 2.692126 1.572098 0.000000 16 C 5.043891 5.040785 3.893802 2.590434 1.479085 17 C 5.771227 5.741016 4.991038 3.827765 2.451106 18 C 6.345662 5.883220 5.310170 4.373755 2.813111 19 C 5.827614 4.972182 4.517282 3.896143 2.435375 20 C 4.883523 3.909810 3.185586 2.686996 1.469433 21 C 5.477264 4.792694 2.598771 1.469024 1.584592 22 C 6.610916 6.176936 3.886066 2.620848 2.680473 23 C 8.506921 8.407932 6.088536 4.794255 4.887762 24 C 8.796817 8.380958 6.046679 4.835978 4.718623 25 C 10.195682 9.652199 7.329809 6.190553 5.946531 26 C 11.283948 10.869288 8.494513 7.334193 7.186336 27 C 12.574852 12.062249 9.703780 8.585243 8.353600 28 C 12.881640 12.172031 9.897549 8.852863 8.474881 29 C 11.949178 11.105979 8.924906 7.939428 7.460849 30 C 10.585373 9.802730 7.597363 6.570189 6.130779 31 C 14.277591 13.508680 11.258754 10.247891 9.829931 32 H 1.080213 3.136533 4.463221 4.873031 5.426497 33 H 3.150503 1.079563 2.876452 4.063522 4.430818 34 H 5.115690 5.456979 4.160559 2.759300 2.219280 35 H 7.404718 6.933297 6.349494 5.375711 3.807093 36 H 5.950310 4.890341 2.756749 2.177708 2.211852 37 H 9.280718 9.331926 7.031403 5.735405 5.865084 38 H 11.217490 10.981422 8.580640 7.388322 7.382917 39 H 13.427810 12.997897 10.609360 9.477104 9.302801 40 H 12.372931 11.386706 9.318711 8.419663 7.841531 41 H 9.908141 8.997580 6.901899 5.948627 5.402200 42 H 4.145740 2.666377 1.086333 2.176649 2.907515 43 H 3.904298 3.175112 1.092950 2.120433 3.562225 16 17 18 19 20 16 C 0.000000 17 C 1.346526 0.000000 18 C 2.412767 1.448526 0.000000 19 C 2.775085 2.382838 1.350888 0.000000 20 C 2.440255 2.729899 2.349678 1.336453 0.000000 21 C 2.639518 3.734472 4.059038 3.642735 2.644888 22 C 3.100372 4.137607 4.645952 4.582726 3.860394 23 C 4.748864 5.594358 6.315821 6.620370 6.126059 24 C 4.818054 5.539016 5.952698 6.136294 5.728105 25 C 6.054300 6.589493 6.809276 7.017299 6.771113 26 C 7.169460 7.705103 8.034714 8.338887 8.098538 27 C 8.358084 8.781960 8.976287 9.282904 9.144501 28 C 8.590085 8.895897 8.862527 9.090443 9.059069 29 C 7.693882 7.959015 7.776817 7.902359 7.901665 30 C 6.385687 6.755747 6.674079 6.776208 6.670637 31 C 9.946676 10.176209 10.057271 10.289180 10.331918 32 H 5.571642 6.224341 6.926089 6.563673 5.725634 33 H 5.521560 6.133486 6.029424 4.941126 3.929304 34 H 1.082038 2.111833 3.397737 3.856980 3.429581 35 H 3.307818 2.185032 1.088529 2.160084 3.326909 36 H 3.478727 4.387712 4.375346 3.699568 2.711154 37 H 5.577778 6.368237 7.177135 7.587407 7.136474 38 H 7.268687 7.894763 8.405309 8.762416 8.441842 39 H 9.242508 9.676331 9.941821 10.298893 10.152371 40 H 8.154049 8.316068 7.947234 7.997429 8.091948 41 H 5.794730 6.125608 5.889324 5.866596 5.780922 42 H 4.305708 5.247929 5.271399 4.269419 2.964861 43 H 4.680011 5.878810 6.294717 5.551955 4.220381 21 22 23 24 25 21 C 0.000000 22 C 1.477184 0.000000 23 C 3.889275 2.423902 0.000000 24 C 3.612278 2.217241 1.367388 0.000000 25 C 4.864039 3.588689 2.539836 1.475911 0.000000 26 C 6.093608 4.721437 3.029357 2.508522 1.400482 27 C 7.279005 5.973962 4.410655 3.779733 2.421918 28 C 7.450538 6.309413 5.210180 4.270647 2.794868 29 C 6.490754 5.521082 4.950601 3.765181 2.421881 30 C 5.131194 4.136216 3.768391 2.486044 1.399935 31 C 8.828703 7.727474 6.621498 5.706019 4.230254 32 H 6.302774 7.324387 9.050047 9.460069 10.887572 33 H 5.009486 6.461461 8.796819 8.608592 9.784769 34 H 2.960628 3.076415 4.312615 4.685132 6.013824 35 H 4.893714 5.287754 6.708818 6.258243 6.923982 36 H 1.085133 2.128776 4.479196 3.910622 4.947730 37 H 4.931998 3.482963 1.080081 2.211013 2.943517 38 H 6.288628 4.840914 2.738267 2.738073 2.162428 39 H 8.220254 6.865736 5.072242 4.653622 3.404636 40 H 6.951538 6.156802 5.889980 4.632703 3.404676 41 H 4.481566 3.742412 4.034330 2.678142 2.147181 42 H 2.758273 4.153797 6.487365 6.216873 7.367788 43 H 3.078043 4.113087 6.091161 6.147140 7.433748 26 27 28 29 30 26 C 0.000000 27 C 1.385496 0.000000 28 C 2.408161 1.399683 0.000000 29 C 2.787817 2.425245 1.399055 0.000000 30 C 2.412860 2.787896 2.408162 1.386051 0.000000 31 C 3.720185 2.454025 1.435386 2.454556 3.720984 32 H 11.918120 13.235191 13.610280 12.727639 11.354138 33 H 11.055600 12.180027 12.174868 11.039759 9.791892 34 H 6.984665 8.246264 8.652074 7.900045 6.573185 35 H 8.102899 8.923354 8.717316 7.641402 6.671309 36 H 6.251247 7.320110 7.320560 6.249426 4.962120 37 H 2.923500 4.253715 5.283553 5.303807 4.304205 38 H 1.084329 2.131312 3.384799 3.871984 3.401636 39 H 2.146964 1.083953 2.156989 3.407088 3.871832 40 H 3.871875 3.407225 2.156394 1.084065 2.147630 41 H 3.392166 3.871191 3.392693 2.145006 1.083332 42 H 8.610079 9.730557 9.775266 8.706429 7.439657 43 H 8.502341 9.727577 10.008331 9.124593 7.809143 31 32 33 34 35 31 C 0.000000 32 H 15.019095 0.000000 33 H 13.463575 4.165985 0.000000 34 H 10.040057 5.510445 6.080525 0.000000 35 H 9.822204 7.950854 7.025810 4.190723 0.000000 36 H 8.638312 6.873442 4.873712 3.970082 5.143659 37 H 6.623477 9.745322 9.774920 5.015292 7.510460 38 H 4.583317 11.782590 11.261568 6.924095 8.544002 39 H 2.675138 14.051052 13.152243 9.050262 9.876251 40 H 2.676101 13.192913 11.226384 8.483406 7.734826 41 H 4.596810 10.721485 8.920112 6.136636 5.917677 42 H 11.083044 5.194896 2.573190 4.782276 6.256881 43 H 11.371390 4.811156 3.529803 4.757747 7.318234 36 37 38 39 40 36 H 0.000000 37 H 5.551558 0.000000 38 H 6.589660 2.280478 0.000000 39 H 8.309990 4.707680 2.454499 0.000000 40 H 6.579940 6.321475 4.956013 4.302101 0.000000 41 H 4.182913 4.775447 4.295504 4.955130 2.476303 42 H 2.492786 7.493913 8.823860 10.686075 8.984387 43 H 3.219976 6.969503 8.507358 10.579513 9.580661 41 42 43 41 H 0.000000 42 H 6.645247 0.000000 43 H 7.209426 1.776691 0.000000 Symmetry turned off by external request. Stoichiometry C21H13F2N5OS Framework group C1[X(C21H13F2N5OS)] Deg. of freedom 123 Full point group C1 NOp 1 Rotational constants (GHZ): 0.3251295 0.0642732 0.0619068 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.09486 -24.85614 -24.84484 -19.30617 -14.56241 Alpha occ. eigenvalues -- -14.50012 -14.46952 -14.46331 -14.45914 -10.41603 Alpha occ. eigenvalues -- -10.41038 -10.39819 -10.39116 -10.38206 -10.37264 Alpha occ. eigenvalues -- -10.36376 -10.36340 -10.36102 -10.35407 -10.35355 Alpha occ. eigenvalues -- -10.35316 -10.34398 -10.34002 -10.33892 -10.33122 Alpha occ. eigenvalues -- -10.33025 -10.32825 -10.32350 -10.31925 -10.29024 Alpha occ. eigenvalues -- -8.11354 -6.06273 -6.05890 -6.05587 -1.34224 Alpha occ. eigenvalues -- -1.33383 -1.20791 -1.17629 -1.08907 -1.02627 Alpha occ. eigenvalues -- -1.01817 -1.01124 -0.98471 -0.96446 -0.95146 Alpha occ. eigenvalues -- -0.91570 -0.90979 -0.86968 -0.86564 -0.85887 Alpha occ. eigenvalues -- -0.85217 -0.82087 -0.76171 -0.74668 -0.74081 Alpha occ. eigenvalues -- -0.72416 -0.72176 -0.71729 -0.70643 -0.67838 Alpha occ. eigenvalues -- -0.66483 -0.65618 -0.65380 -0.64447 -0.63144 Alpha occ. eigenvalues -- -0.62908 -0.61232 -0.60444 -0.58738 -0.58333 Alpha occ. eigenvalues -- -0.57549 -0.56739 -0.56112 -0.55725 -0.55356 Alpha occ. eigenvalues -- -0.54294 -0.53600 -0.53292 -0.52685 -0.52618 Alpha occ. eigenvalues -- -0.52359 -0.51163 -0.50606 -0.49848 -0.49621 Alpha occ. eigenvalues -- -0.49145 -0.47703 -0.46866 -0.46716 -0.46268 Alpha occ. eigenvalues -- -0.45695 -0.45308 -0.44477 -0.44199 -0.42231 Alpha occ. eigenvalues -- -0.41733 -0.41156 -0.38779 -0.38207 -0.38096 Alpha occ. eigenvalues -- -0.37606 -0.36906 -0.36386 -0.35477 -0.35047 Alpha occ. eigenvalues -- -0.32907 -0.30927 -0.29120 Alpha virt. eigenvalues -- -0.03618 -0.00193 0.03352 0.05181 0.06430 Alpha virt. eigenvalues -- 0.08140 0.09587 0.10612 0.10819 0.11477 Alpha virt. eigenvalues -- 0.13330 0.15038 0.16446 0.17402 0.18118 Alpha virt. eigenvalues -- 0.18394 0.19404 0.20231 0.20828 0.21292 Alpha virt. eigenvalues -- 0.21753 0.22603 0.23058 0.23964 0.24097 Alpha virt. eigenvalues -- 0.24429 0.25187 0.25885 0.26155 0.27098 Alpha virt. eigenvalues -- 0.27483 0.27906 0.28242 0.28989 0.30979 Alpha virt. eigenvalues -- 0.31114 0.32072 0.32347 0.32704 0.33209 Alpha virt. eigenvalues -- 0.34782 0.35433 0.37138 0.37620 0.38111 Alpha virt. eigenvalues -- 0.39968 0.40418 0.40734 0.42367 0.43174 Alpha virt. eigenvalues -- 0.43433 0.44675 0.45875 0.47169 0.47653 Alpha virt. eigenvalues -- 0.48305 0.49914 0.51138 0.52916 0.54166 Alpha virt. eigenvalues -- 0.55108 0.56052 0.57276 0.57670 0.57792 Alpha virt. eigenvalues -- 0.58649 0.59195 0.59603 0.60332 0.60951 Alpha virt. eigenvalues -- 0.61672 0.61937 0.62138 0.62784 0.62914 Alpha virt. eigenvalues -- 0.63476 0.63754 0.64061 0.65020 0.65475 Alpha virt. eigenvalues -- 0.66062 0.66294 0.66753 0.67217 0.67573 Alpha virt. eigenvalues -- 0.68057 0.68348 0.68497 0.69851 0.70451 Alpha virt. eigenvalues -- 0.71070 0.71176 0.72547 0.72915 0.73311 Alpha virt. eigenvalues -- 0.73448 0.73865 0.74379 0.74758 0.75741 Alpha virt. eigenvalues -- 0.76025 0.76910 0.77616 0.78645 0.79231 Alpha virt. eigenvalues -- 0.80061 0.80445 0.81856 0.82288 0.83771 Alpha virt. eigenvalues -- 0.84110 0.84597 0.85688 0.86223 0.86486 Alpha virt. eigenvalues -- 0.86720 0.87525 0.87721 0.87904 0.89476 Alpha virt. eigenvalues -- 0.90184 0.90869 0.90973 0.91329 0.92026 Alpha virt. eigenvalues -- 0.92426 0.92780 0.93199 0.93930 0.94241 Alpha virt. eigenvalues -- 0.94562 0.95115 0.95757 0.96400 0.97128 Alpha virt. eigenvalues -- 0.97549 0.98747 0.99423 0.99769 1.00798 Alpha virt. eigenvalues -- 1.01148 1.02044 1.02866 1.03968 1.04954 Alpha virt. eigenvalues -- 1.06306 1.07033 1.07750 1.08232 1.08776 Alpha virt. eigenvalues -- 1.09777 1.10977 1.11414 1.12084 1.13009 Alpha virt. eigenvalues -- 1.15647 1.18018 1.18866 1.19058 1.19326 Alpha virt. eigenvalues -- 1.21654 1.22793 1.23282 1.25102 1.26255 Alpha virt. eigenvalues -- 1.27551 1.27821 1.28504 1.29175 1.30332 Alpha virt. eigenvalues -- 1.31136 1.31655 1.33167 1.33378 1.35522 Alpha virt. eigenvalues -- 1.36836 1.37617 1.39142 1.39667 1.40171 Alpha virt. eigenvalues -- 1.41526 1.42557 1.42656 1.43257 1.44250 Alpha virt. eigenvalues -- 1.45125 1.45304 1.45901 1.46002 1.47666 Alpha virt. eigenvalues -- 1.48223 1.49277 1.49634 1.50379 1.50967 Alpha virt. eigenvalues -- 1.51316 1.53144 1.53527 1.55157 1.56422 Alpha virt. eigenvalues -- 1.57089 1.57698 1.59322 1.59715 1.60011 Alpha virt. eigenvalues -- 1.60153 1.60994 1.61184 1.62401 1.64496 Alpha virt. eigenvalues -- 1.66232 1.69302 1.70978 1.73077 1.73546 Alpha virt. eigenvalues -- 1.73860 1.74945 1.76630 1.79398 1.80172 Alpha virt. eigenvalues -- 1.80533 1.81729 1.83259 1.83593 1.85207 Alpha virt. eigenvalues -- 1.85799 1.86842 1.88019 1.88426 1.88782 Alpha virt. eigenvalues -- 1.89193 1.90139 1.91029 1.91207 1.93344 Alpha virt. eigenvalues -- 1.94729 1.95104 1.95834 1.96417 1.97832 Alpha virt. eigenvalues -- 1.98170 1.99761 1.99807 2.00672 2.01099 Alpha virt. eigenvalues -- 2.01929 2.02260 2.02675 2.03754 2.04811 Alpha virt. eigenvalues -- 2.04981 2.05354 2.06032 2.06754 2.07837 Alpha virt. eigenvalues -- 2.08513 2.09049 2.09680 2.10502 2.11625 Alpha virt. eigenvalues -- 2.12479 2.14236 2.14786 2.15167 2.16591 Alpha virt. eigenvalues -- 2.18035 2.18744 2.19401 2.20081 2.20448 Alpha virt. eigenvalues -- 2.22014 2.23242 2.23953 2.25816 2.26237 Alpha virt. eigenvalues -- 2.27994 2.28050 2.29472 2.30855 2.32225 Alpha virt. eigenvalues -- 2.33674 2.34667 2.35590 2.36134 2.36455 Alpha virt. eigenvalues -- 2.36981 2.38136 2.38540 2.38734 2.40687 Alpha virt. eigenvalues -- 2.41858 2.43940 2.44279 2.45397 2.46505 Alpha virt. eigenvalues -- 2.47159 2.47763 2.48566 2.49138 2.49751 Alpha virt. eigenvalues -- 2.50663 2.52461 2.53230 2.53687 2.55288 Alpha virt. eigenvalues -- 2.55793 2.56502 2.57103 2.57768 2.58016 Alpha virt. eigenvalues -- 2.58779 2.61240 2.61657 2.62075 2.64452 Alpha virt. eigenvalues -- 2.65161 2.65946 2.66504 2.67397 2.67506 Alpha virt. eigenvalues -- 2.68135 2.69034 2.70224 2.70509 2.70765 Alpha virt. eigenvalues -- 2.71995 2.72641 2.73123 2.74906 2.75536 Alpha virt. eigenvalues -- 2.75799 2.77097 2.78187 2.78592 2.81617 Alpha virt. eigenvalues -- 2.82139 2.83831 2.84953 2.85701 2.87214 Alpha virt. eigenvalues -- 2.88577 2.91142 2.91622 2.91874 2.93647 Alpha virt. eigenvalues -- 2.94363 2.95429 2.97728 2.98385 3.00995 Alpha virt. eigenvalues -- 3.03157 3.04963 3.05653 3.10459 3.12496 Alpha virt. eigenvalues -- 3.13403 3.13689 3.14200 3.17251 3.18270 Alpha virt. eigenvalues -- 3.20509 3.24171 3.26371 3.27360 3.27950 Alpha virt. eigenvalues -- 3.34107 3.34865 3.35136 3.38744 3.45095 Alpha virt. eigenvalues -- 3.48199 3.49429 3.51294 3.54038 3.56029 Alpha virt. eigenvalues -- 3.58325 3.60620 3.61492 3.65218 3.68714 Alpha virt. eigenvalues -- 3.85923 3.92712 4.04676 4.09955 4.13223 Alpha virt. eigenvalues -- 4.14475 4.16027 4.20030 4.21443 4.23871 Alpha virt. eigenvalues -- 4.24049 4.25485 4.27515 4.30756 4.36043 Alpha virt. eigenvalues -- 4.39126 4.44534 4.45941 4.48351 4.50928 Alpha virt. eigenvalues -- 4.51272 4.52536 4.54977 4.63148 4.72353 Alpha virt. eigenvalues -- 4.77846 4.80134 4.86424 4.99674 5.21081 Alpha virt. eigenvalues -- 5.52112 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.297896 -0.000008 0.000000 0.010925 -0.000212 0.000000 2 F -0.000008 9.095689 0.000000 -0.000000 0.000000 0.000000 3 F 0.000000 0.000000 9.107446 0.000012 0.000007 -0.000078 4 O 0.010925 -0.000000 0.000012 8.164407 0.290357 -0.000017 5 H -0.000212 0.000000 0.000007 0.290357 0.320593 0.000281 6 N 0.000000 0.000000 -0.000078 -0.000017 0.000281 6.732912 7 N 0.000018 -0.000000 -0.000028 -0.022380 0.058273 -0.065380 8 N -0.000007 0.000000 -0.003839 -0.003511 -0.006345 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-0.000144 -0.009568 0.000000 25 C -0.004971 -0.033549 0.002219 0.002413 -0.038547 0.000000 26 C 0.002357 0.376287 -0.025522 0.000447 0.003977 -0.000000 27 C 0.000089 -0.029787 0.381357 0.003431 0.000435 -0.000000 28 C 0.000000 0.003042 -0.037591 -0.038411 0.003196 0.000000 29 C 0.000002 0.000484 0.003369 0.381984 -0.032001 -0.000000 30 C -0.000190 0.004086 0.000499 -0.025644 0.379958 -0.000000 31 C 0.000000 -0.000186 -0.004090 -0.004220 -0.000171 0.000000 32 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000004 33 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.001031 34 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000011 35 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 36 H 0.000001 0.000000 0.000000 -0.000000 0.000054 0.001342 37 H 0.461488 0.001840 -0.000001 0.000000 -0.000008 0.000000 38 H 0.001840 0.532427 -0.003700 0.000013 -0.000118 0.000000 39 H -0.000001 -0.003700 0.510112 -0.000116 0.000013 0.000000 40 H 0.000000 0.000013 -0.000116 0.510940 -0.003687 0.000000 41 H -0.000008 -0.000118 0.000013 -0.003687 0.517330 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.491108 43 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.018604 43 1 S 0.000054 2 F -0.000000 3 F 0.000283 4 O 0.000114 5 H 0.000104 6 N -0.000133 7 N 0.000244 8 N -0.040762 9 N -0.000002 10 N 0.000000 11 C 0.000109 12 C 0.000905 13 C 0.388637 14 C -0.041172 15 C 0.005023 16 C -0.000072 17 C 0.000000 18 C -0.000000 19 C 0.000002 20 C 0.000078 21 C -0.003677 22 C -0.000054 23 C 0.000000 24 C -0.000000 25 C -0.000000 26 C 0.000000 27 C -0.000000 28 C -0.000000 29 C 0.000000 30 C -0.000000 31 C -0.000000 32 H -0.000001 33 H -0.000007 34 H -0.000007 35 H -0.000000 36 H 0.000518 37 H 0.000000 38 H -0.000000 39 H 0.000000 40 H -0.000000 41 H -0.000000 42 H -0.018604 43 H 0.506241 Mulliken charges: 1 1 S 0.325368 2 F -0.300101 3 F -0.288075 4 O -0.570380 5 H 0.366008 6 N -0.510295 7 N -0.334546 8 N -0.263235 9 N -0.489660 10 N -0.511134 11 C 0.211164 12 C 0.272232 13 C -0.111164 14 C 0.316620 15 C -0.141153 16 C -0.145017 17 C 0.337226 18 C -0.177523 19 C -0.160162 20 C 0.347642 21 C -0.164432 22 C 0.093621 23 C -0.390093 24 C 0.256177 25 C 0.070177 26 C -0.159166 27 C -0.120793 28 C 0.045636 29 C -0.115960 30 C -0.148934 31 C 0.265134 32 H 0.179600 33 H 0.202700 34 H 0.176364 35 H 0.172102 36 H 0.210223 37 H 0.200756 38 H 0.153968 39 H 0.173077 40 H 0.172489 41 H 0.163124 42 H 0.188235 43 H 0.202179 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.325368 2 F -0.300101 3 F -0.288075 4 O -0.204373 6 N -0.510295 7 N -0.334546 8 N -0.263235 9 N -0.489660 10 N -0.511134 11 C 0.390765 12 C 0.474932 13 C 0.279249 14 C 0.316620 15 C -0.141153 16 C 0.031348 17 C 0.337226 18 C -0.005421 19 C -0.160162 20 C 0.347642 21 C 0.045791 22 C 0.093621 23 C -0.189337 24 C 0.256177 25 C 0.070177 26 C -0.005198 27 C 0.052284 28 C 0.045636 29 C 0.056530 30 C 0.014190 31 C 0.265134 Electronic spatial extent (au): = 100014.5937 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6221 Y= -5.4564 Z= -2.7533 Tot= 7.1044 Quadrupole moment (field-independent basis, Debye-Ang): XX= -154.8506 YY= -256.1568 ZZ= -291.9914 XY= 26.8724 XZ= 35.3015 YZ= -73.4371 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 79.4823 YY= -21.8239 ZZ= -57.6584 XY= 26.8724 XZ= 35.3015 YZ= -73.4371 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -930.8544 YYY= -4925.5787 ZZZ= -6192.9282 XYY= -171.8986 XXY= -1160.5511 XXZ= -1067.6769 XZZ= -85.2255 YZZ= -2942.0053 YYZ= -2150.7087 XYZ= 312.8871 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7241.4693 YYYY= -72819.8326 ZZZZ= -114996.1700 XXXY= -6607.6184 XXXZ= -3720.7934 YYYX= -6691.3035 YYYZ= -38052.2544 ZZZX= -1667.0939 ZZZY= -58096.4328 XXYY= -10436.1757 XXZZ= -12144.0993 YYZZ= -39334.2967 XXYZ= -8100.1526 YYXZ= 1086.6832 ZZXY= 136.6572 N-N= 2.863116868213D+03 E-N=-9.832213790774D+03 KE= 1.741408142559D+03 ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Fri Mar 31 14:17:41 2023. Job cpu time: 1 days 18 hours 29 minutes 10.7 seconds. Elapsed time: 0 days 10 hours 38 minutes 3.4 seconds. File lengths (MBytes): RWF= 269 Int= 0 D2E= 0 Chk= 24 Scr= 1